NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581241 |
2msn   |
25127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 250
_Stereo_assign_list.Swap_count 62
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 72
_Stereo_assign_list.Deassign_percentage 28.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 192.793
_Stereo_assign_list.Total_e_high_states 640.333
_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 HIS QB 211 no 65.0 14.3 0.127 0.889 0.762 5 0 yes 1.457 9 13
1 3 MET QB 80 no 100.0 99.9 2.761 2.763 0.002 12 3 no 0.079 0 0
1 4 GLN QB 202 no 90.0 78.7 0.345 0.438 0.093 6 2 no 0.776 0 3
1 4 GLN QE 204 no 25.0 70.5 0.131 0.186 0.055 6 3 yes 1.092 1 2
1 5 LYS QB 159 no 100.0 95.0 3.574 3.763 0.189 8 2 yes 1.404 1 4
1 5 LYS QG 238 no 70.0 66.8 0.066 0.099 0.033 3 1 no 0.462 0 0
1 8 PHE QB 36 yes 100.0 99.5 0.937 0.942 0.005 17 3 no 0.109 0 0
1 9 ILE QG 184 no 100.0 99.9 0.914 0.915 0.001 7 2 no 0.070 0 0
1 10 TRP QB 24 no 100.0 75.6 1.856 2.455 0.598 21 7 no 0.079 0 0
1 14 GLY QA 236 no 70.0 71.5 0.061 0.085 0.024 3 0 no 0.458 0 0
1 16 LEU QB 168 no 100.0 64.2 2.368 3.692 1.323 8 4 no 0.067 0 0
1 16 LEU QD 3 no 65.0 39.6 6.026 15.229 9.203 36 13 yes 2.356 92 181
1 17 LEU QB 186 yes 85.0 81.8 1.905 2.328 0.423 7 4 no 0.586 0 1
1 17 LEU QD 65 no 70.0 24.2 1.035 4.268 3.233 14 5 yes 2.636 21 48
1 18 ASP QB 78 no 95.0 91.0 0.858 0.943 0.085 12 2 no 0.850 0 3
1 19 SER QB 119 no 55.0 43.9 1.274 2.900 1.626 10 6 yes 1.697 3 8
1 20 TYR QB 166 no 100.0 99.9 1.197 1.198 0.001 8 3 no 0.000 0 0
1 21 GLU QB 244 no 50.0 67.0 0.057 0.085 0.028 2 0 no 0.382 0 0
1 23 ILE QG 191 no 95.0 82.6 0.002 0.003 0.000 6 0 no 0.203 0 0
1 24 LEU QB 165 no 90.0 98.5 0.062 0.063 0.001 8 3 no 0.066 0 0
1 24 LEU QD 11 no 60.0 32.8 1.724 5.252 3.528 28 10 yes 2.600 24 54
1 25 SER QB 149 no 85.0 76.4 0.086 0.112 0.026 8 0 no 0.931 0 1
1 26 GLY QA 224 no 100.0 90.0 0.018 0.020 0.002 4 0 no 0.241 0 0
1 27 ILE QG 173 no 100.0 99.4 0.034 0.034 0.000 7 0 no 0.582 0 2
1 28 GLU QB 124 no 100.0 99.8 2.099 2.102 0.003 9 0 no 0.096 0 0
1 28 GLU QG 86 yes 100.0 99.9 0.864 0.865 0.000 11 0 no 0.065 0 0
1 29 GLU QB 235 no 95.0 85.6 0.062 0.073 0.010 3 0 no 0.536 0 2
1 31 PHE QB 27 no 100.0 99.9 1.250 1.251 0.001 19 0 no 0.059 0 0
1 33 GLN QB 35 yes 100.0 95.4 2.572 2.697 0.124 17 2 no 0.094 0 0
1 33 GLN QE 58 yes 100.0 99.4 1.652 1.662 0.010 15 8 no 0.092 0 0
1 33 GLN QG 146 yes 100.0 98.4 0.682 0.693 0.011 9 6 no 0.116 0 0
1 34 PHE QB 52 no 100.0 99.7 0.027 0.027 0.000 15 5 no 0.041 0 0
1 36 ILE QG 40 no 100.0 98.5 0.150 0.152 0.002 17 6 no 0.075 0 0
1 37 PRO QB 234 no 100.0 95.8 0.077 0.081 0.003 3 0 no 0.359 0 0
1 37 PRO QD 164 no 100.0 100.0 0.063 0.063 0.000 8 3 no 0.000 0 0
1 37 PRO QG 243 no 100.0 100.0 0.094 0.094 0.000 2 0 no 0.375 0 0
1 39 ASP QB 30 no 90.0 69.7 1.224 1.757 0.533 19 8 yes 1.185 3 12
1 40 LYS QB 123 yes 100.0 99.9 2.271 2.273 0.001 9 0 no 0.112 0 0
1 40 LYS QD 179 yes 85.0 41.1 0.552 1.343 0.790 7 1 yes 1.421 2 7
1 40 LYS QG 103 no 65.0 55.4 1.150 2.075 0.924 10 1 yes 1.138 3 4
1 41 GLU QB 233 no 95.0 91.8 0.323 0.352 0.029 3 0 no 0.759 0 1
1 41 GLU QG 232 yes 80.0 88.1 0.249 0.282 0.034 3 0 no 0.745 0 1
1 42 LYS QD 203 no 50.0 29.1 0.165 0.567 0.401 6 3 no 0.871 0 7
1 42 LYS QG 95 no 80.0 70.5 0.801 1.137 0.335 11 5 no 0.864 0 4
1 43 VAL QG 20 no 100.0 99.9 14.579 14.596 0.017 22 5 no 0.131 0 0
1 44 ARG QB 163 no 60.0 6.6 0.071 1.062 0.992 8 3 yes 1.432 4 12
1 44 ARG QD 127 no 80.0 44.3 0.078 0.177 0.099 9 1 no 0.773 0 4
1 44 ARG QG 172 no 70.0 9.0 0.050 0.560 0.509 7 0 yes 1.709 5 8
1 45 GLU QG 142 no 70.0 95.2 0.683 0.717 0.034 9 5 no 0.499 0 0
1 46 PHE QB 93 no 55.0 48.6 0.025 0.052 0.027 11 4 no 0.061 0 0
1 47 ILE QG 190 yes 100.0 99.8 0.148 0.148 0.000 6 0 no 0.071 0 0
1 48 PHE QB 91 no 100.0 97.9 2.721 2.780 0.059 11 3 no 0.913 0 1
1 49 LYS QB 70 yes 95.0 91.6 1.175 1.283 0.107 13 2 no 0.913 0 2
1 49 LYS QD 132 yes 95.0 93.5 2.669 2.856 0.186 9 3 yes 1.599 1 2
1 49 LYS QE 250 no 65.0 90.1 0.704 0.782 0.078 1 0 no 0.881 0 2
1 49 LYS QG 73 no 95.0 95.0 0.688 0.725 0.037 13 5 no 0.499 0 0
1 50 TYR QB 171 no 100.0 100.0 0.849 0.849 0.000 7 0 no 0.034 0 0
1 51 SER QB 247 no 55.0 74.4 0.153 0.206 0.053 2 1 no 0.947 0 1
1 52 VAL QG 26 no 55.0 20.1 2.205 10.983 8.779 20 4 yes 2.058 63 88
1 53 GLN QB 140 no 40.0 23.9 0.197 0.821 0.624 9 4 no 0.124 0 0
1 53 GLN QE 145 yes 100.0 99.4 1.401 1.410 0.009 9 6 no 0.096 0 0
1 53 GLN QG 167 yes 75.0 65.3 0.260 0.397 0.138 8 4 no 0.633 0 5
1 54 ASP QB 148 no 95.0 97.4 0.020 0.021 0.001 8 0 no 0.427 0 0
1 55 LEU QB 69 no 100.0 99.8 3.158 3.164 0.006 13 2 no 0.093 0 0
1 55 LEU QD 8 no 50.0 15.6 1.427 9.148 7.721 30 7 yes 2.695 48 71
1 56 LEU QB 116 yes 100.0 85.2 0.399 0.468 0.069 10 5 no 0.000 0 0
1 56 LEU QD 46 no 70.0 60.6 3.901 6.436 2.534 16 9 yes 2.232 38 64
1 57 VAL QG 18 no 100.0 97.2 45.795 47.137 1.342 23 7 yes 1.213 6 15
1 58 ARG QG 155 yes 95.0 39.1 1.354 3.461 2.107 8 1 no 0.822 0 1
1 59 VAL QG 9 no 50.0 38.3 3.602 9.410 5.808 29 7 yes 2.444 46 87
1 61 GLU QB 154 no 100.0 99.6 1.289 1.294 0.005 8 1 no 0.091 0 0
1 61 GLU QG 214 no 60.0 13.0 0.206 1.578 1.372 5 1 yes 1.343 11 40
1 62 ASP QB 90 no 85.0 59.6 0.052 0.087 0.035 11 3 no 0.121 0 0
1 63 ARG QB 84 no 55.0 67.1 0.685 1.021 0.335 12 5 no 0.256 0 0
1 63 ARG QG 178 yes 85.0 34.8 0.257 0.738 0.482 7 1 yes 1.279 1 1
1 64 ASN QB 83 yes 80.0 69.6 0.116 0.167 0.051 12 5 no 0.633 0 1
1 64 ASN QD 205 no 100.0 99.0 0.558 0.564 0.006 6 4 no 0.112 0 0
1 65 LEU QD 10 no 100.0 89.9 20.794 23.126 2.331 28 10 no 0.124 0 0
1 66 ASP QB 63 no 55.0 5.7 0.146 2.548 2.402 14 3 yes 1.698 19 33
1 67 VAL QG 45 no 95.0 79.4 8.346 10.506 2.160 16 7 yes 1.250 4 8
1 68 GLU QG 158 no 100.0 92.5 1.176 1.271 0.095 8 2 no 0.117 0 0
1 69 VAL QG 16 no 100.0 98.2 36.042 36.688 0.646 24 9 no 0.869 0 4
1 70 LEU QB 94 yes 100.0 61.3 2.208 3.601 1.393 11 5 no 0.093 0 0
1 70 LEU QD 1 no 55.0 28.1 6.121 21.818 15.697 38 11 yes 2.212 162 202
1 71 ASN QB 139 yes 100.0 99.8 2.581 2.586 0.005 9 4 no 0.093 0 0
1 71 ASN QD 41 no 100.0 51.6 2.370 4.596 2.226 17 8 yes 2.163 15 21
1 72 GLN QB 114 no 100.0 99.6 3.188 3.200 0.012 10 4 no 0.107 0 0
1 72 GLN QE 228 no 90.0 99.9 0.919 0.920 0.001 4 2 no 0.065 0 0
1 72 GLN QG 227 no 35.0 4.1 0.019 0.469 0.450 4 2 yes 1.267 3 11
1 73 VAL QG 4 no 100.0 82.1 16.485 20.071 3.586 34 17 no 0.313 0 0
1 74 ARG QD 115 no 70.0 33.2 0.324 0.978 0.654 10 5 no 0.423 0 0
1 74 ARG QG 210 no 100.0 97.1 0.024 0.025 0.001 5 0 no 0.460 0 0
1 76 GLN QB 157 no 60.0 76.0 0.192 0.252 0.060 8 2 no 0.606 0 1
1 76 GLN QE 54 no 40.0 83.7 1.344 1.606 0.262 15 7 yes 0.963 0 10
1 76 GLN QG 138 yes 95.0 99.2 1.189 1.198 0.010 9 4 no 0.313 0 0
1 77 SER QB 109 no 75.0 42.6 0.642 1.507 0.865 10 2 no 0.697 0 2
1 78 LEU QB 85 yes 95.0 78.0 1.497 1.920 0.423 12 8 yes 1.280 2 2
1 78 LEU QD 34 yes 90.0 93.4 5.573 5.968 0.395 18 7 yes 1.170 2 5
1 80 GLU QG 131 yes 100.0 92.9 3.900 4.197 0.297 9 3 no 0.697 0 2
1 81 LYS QB 111 no 100.0 100.0 4.500 4.502 0.002 10 3 no 0.226 0 0
1 81 LYS QG 201 yes 85.0 99.3 1.250 1.259 0.009 6 2 no 0.226 0 0
1 82 ASN QB 44 no 90.0 86.6 2.158 2.492 0.333 16 6 yes 2.595 1 2
1 82 ASN QD 17 no 95.0 89.1 0.492 0.552 0.060 24 13 no 0.295 0 0
1 84 GLN QB 137 no 85.0 81.3 1.362 1.675 0.313 9 4 yes 1.475 3 3
1 84 GLN QE 92 yes 100.0 99.6 1.824 1.831 0.007 11 4 no 0.122 0 0
1 84 GLN QG 162 no 30.0 2.9 0.013 0.449 0.436 8 3 yes 1.324 2 11
1 85 VAL QG 130 no 90.0 83.6 4.403 5.265 0.862 9 3 yes 2.504 4 5
1 86 VAL QG 39 no 100.0 98.7 10.672 10.814 0.142 17 5 no 0.745 0 5
1 87 LEU QB 183 no 50.0 84.4 0.192 0.227 0.035 7 2 no 0.068 0 0
1 87 LEU QD 15 no 50.0 27.8 2.458 8.841 6.383 25 10 yes 2.201 43 85
1 88 MET QB 161 yes 85.0 76.4 1.213 1.589 0.376 8 3 no 0.653 0 2
1 88 MET QG 246 no 80.0 88.0 0.030 0.035 0.004 2 1 no 0.746 0 1
1 89 PRO QB 242 no 100.0 26.8 0.000 0.002 0.001 2 0 no 0.083 0 0
1 89 PRO QD 200 no 70.0 100.0 0.022 0.022 0.000 6 2 no 0.000 0 0
1 89 PRO QG 241 no 100.0 91.6 0.082 0.090 0.008 2 0 no 0.088 0 0
1 90 GLY QA 226 no 95.0 86.6 2.061 2.381 0.320 4 2 no 0.079 0 0
1 92 ARG QB 213 no 80.0 15.1 0.098 0.650 0.552 5 1 no 0.092 0 0
1 92 ARG QD 217 yes 85.0 13.7 0.135 0.984 0.850 5 2 no 0.498 0 0
1 92 ARG QG 216 no 60.0 57.2 0.437 0.765 0.327 5 2 no 0.054 0 0
1 93 GLU QB 223 yes 90.0 88.7 1.253 1.413 0.160 4 0 yes 1.609 1 2
1 93 GLU QG 189 no 80.0 84.5 0.315 0.373 0.058 6 0 no 0.713 0 1
1 94 VAL QG 33 yes 100.0 89.6 9.502 10.600 1.098 18 4 no 0.470 0 0
1 95 LEU QB 62 no 60.0 88.4 0.146 0.165 0.019 14 3 no 0.716 0 5
1 95 LEU QD 2 no 55.0 19.3 3.272 16.961 13.689 37 12 yes 2.590 89 146
1 97 TRP QB 42 no 100.0 99.9 3.714 3.720 0.005 16 3 no 0.334 0 0
1 99 ASP QB 74 no 100.0 99.9 0.772 0.773 0.001 12 0 no 0.097 0 0
1 100 GLU QB 196 no 100.0 95.1 2.537 2.668 0.131 6 1 no 0.077 0 0
1 101 SER QB 19 yes 90.0 84.5 0.826 0.977 0.151 23 8 yes 1.129 2 3
1 102 GLY QA 245 no 100.0 91.2 0.205 0.225 0.020 2 1 no 0.000 0 0
1 103 ILE QG 22 no 95.0 97.6 0.322 0.330 0.008 21 5 no 0.309 0 0
1 104 GLN QE 57 yes 100.0 98.2 0.644 0.656 0.012 15 8 no 0.083 0 0
1 104 GLN QG 28 yes 95.0 73.7 0.944 1.282 0.338 19 5 no 0.962 0 1
1 105 GLN QE 37 no 60.0 22.3 0.380 1.708 1.328 17 4 yes 1.333 2 12
1 105 GLN QG 61 no 60.0 8.3 0.029 0.344 0.316 14 2 yes 1.194 2 8
1 106 PHE QB 71 no 100.0 99.5 0.445 0.447 0.002 13 4 no 0.070 0 0
1 107 ILE QG 51 no 100.0 80.6 0.970 1.204 0.234 15 5 no 0.078 0 0
1 108 TYR QB 156 no 100.0 32.4 0.883 2.726 1.842 8 2 no 0.063 0 0
1 111 LYS QB 195 no 70.0 93.2 0.542 0.581 0.040 6 1 yes 1.300 4 13
1 111 LYS QD 209 no 55.0 24.2 0.016 0.065 0.050 5 0 no 0.417 0 0
1 111 LYS QE 194 no 65.0 78.9 0.878 1.113 0.235 6 1 yes 1.352 1 5
1 111 LYS QG 122 no 70.0 49.3 0.182 0.369 0.187 9 0 no 0.947 0 6
1 112 GLY QA 108 no 100.0 91.4 1.027 1.124 0.097 10 2 no 0.991 0 2
1 113 ASN QB 82 yes 90.0 88.2 1.749 1.983 0.233 12 5 no 0.991 0 3
1 113 ASN QD 118 yes 95.0 71.5 0.445 0.622 0.177 10 6 yes 1.023 1 2
1 114 ASN QB 72 no 80.0 72.4 1.145 1.582 0.438 13 5 yes 1.237 5 8
1 114 ASN QD 141 no 100.0 99.9 0.518 0.519 0.001 9 5 no 0.070 0 0
1 116 PHE QB 208 no 100.0 100.0 1.619 1.619 0.001 5 0 no 0.058 0 0
1 118 ILE QG 81 no 90.0 90.0 2.554 2.838 0.285 12 5 no 0.073 0 0
1 119 LEU QB 182 yes 100.0 100.0 1.684 1.685 0.001 7 2 no 0.066 0 0
1 119 LEU QD 13 no 65.0 39.3 7.071 17.980 10.910 25 3 yes 3.714 57 74
1 120 LYS QB 177 yes 90.0 86.2 0.347 0.402 0.055 7 1 no 0.278 0 0
1 120 LYS QG 153 no 40.0 29.7 0.074 0.249 0.175 8 1 no 0.722 0 6
1 121 ASP QB 32 no 100.0 98.1 0.573 0.584 0.011 18 4 no 0.108 0 0
1 122 LEU QB 110 yes 100.0 99.4 0.118 0.119 0.001 10 3 no 0.000 0 0
1 122 LEU QD 29 yes 100.0 99.7 4.185 4.197 0.012 19 6 no 0.135 0 0
1 124 VAL QG 25 no 65.0 63.1 10.155 16.098 5.943 20 2 yes 2.717 77 105
1 125 GLU QG 240 no 10.0 29.6 0.005 0.018 0.012 2 0 no 0.463 0 0
1 127 TYR QB 129 no 100.0 100.0 0.943 0.943 0.000 9 3 no 0.040 0 0
1 130 GLU QB 77 yes 90.0 88.2 0.266 0.301 0.036 12 2 no 0.242 0 0
1 130 GLU QG 68 no 50.0 42.3 0.332 0.784 0.453 13 2 yes 1.421 6 15
1 131 ILE QG 121 no 95.0 99.3 0.064 0.064 0.000 9 0 no 0.064 0 0
1 132 LEU QB 67 no 100.0 100.0 0.002 0.002 0.000 13 2 no 0.123 0 0
1 132 LEU QD 5 no 55.0 44.7 4.794 10.723 5.928 33 8 yes 2.889 49 117
1 134 SER QB 237 no 70.0 39.2 0.090 0.229 0.140 3 1 no 0.745 0 3
1 135 GLN QB 144 yes 90.0 84.7 0.664 0.784 0.120 9 6 no 0.075 0 0
1 135 GLN QE 66 yes 100.0 65.4 1.319 2.017 0.699 14 6 yes 1.258 1 2
1 137 GLY QA 222 no 95.0 95.9 0.224 0.233 0.010 4 0 no 0.367 0 0
1 138 PHE QB 107 no 100.0 97.3 0.057 0.059 0.002 10 2 no 0.102 0 0
1 139 VAL QG 43 no 55.0 52.4 2.738 5.222 2.484 16 5 yes 2.292 14 30
1 140 ARG QB 207 no 60.0 33.2 0.026 0.079 0.053 5 0 no 0.384 0 0
1 140 ARG QG 239 no 45.0 97.3 0.022 0.023 0.001 2 0 no 0.088 0 0
1 142 PRO QB 199 yes 85.0 99.1 0.127 0.129 0.001 6 2 no 0.112 0 0
1 142 PRO QG 215 no 80.0 99.7 0.135 0.136 0.000 5 2 no 0.070 0 0
1 143 SER QB 193 no 70.0 39.9 0.417 1.045 0.628 6 1 yes 1.203 3 4
1 144 PRO QB 136 no 100.0 97.0 3.122 3.218 0.097 9 4 yes 1.374 1 1
1 144 PRO QD 135 yes 100.0 97.0 0.890 0.917 0.027 9 4 no 0.082 0 0
1 145 GLU QG 89 no 60.0 0.9 0.017 1.917 1.900 11 3 yes 1.544 15 22
1 149 TYR QB 88 yes 100.0 99.6 0.164 0.165 0.001 11 1 no 0.080 0 0
1 150 LEU QB 181 yes 100.0 99.9 1.265 1.266 0.001 7 2 no 0.065 0 0
1 150 LEU QD 7 no 95.0 94.0 16.897 17.974 1.077 33 13 yes 2.277 4 10
1 151 LEU QB 113 yes 85.0 98.4 0.239 0.243 0.004 10 4 no 0.068 0 0
1 151 LEU QD 12 no 55.0 37.1 5.025 13.543 8.518 27 4 yes 2.420 97 140
1 152 ASP QB 76 yes 100.0 99.7 2.909 2.918 0.008 12 2 no 0.089 0 0
1 153 LYS QB 188 no 95.0 95.5 0.027 0.028 0.001 6 0 no 0.410 0 0
1 153 LYS QD 249 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 153 LYS QE 248 no 5.0 99.3 0.026 0.026 0.000 1 0 no 0.060 0 0
1 153 LYS QG 152 no 40.0 67.6 0.335 0.495 0.160 8 1 no 0.953 0 2
1 154 TYR QB 53 yes 85.0 72.4 0.912 1.258 0.347 15 7 no 0.090 0 0
1 155 GLN QB 212 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 155 GLN QE 134 no 100.0 98.5 0.377 0.383 0.006 9 4 no 0.090 0 0
1 155 GLN QG 225 yes 75.0 71.0 0.768 1.082 0.314 4 2 yes 1.085 3 6
1 156 LEU QB 106 no 100.0 99.6 3.869 3.884 0.015 10 2 no 0.099 0 0
1 156 LEU QD 6 no 55.0 42.2 1.635 3.875 2.240 33 10 yes 1.852 11 42
1 157 ASN QB 64 yes 95.0 91.4 3.560 3.896 0.335 14 5 yes 1.780 1 3
1 157 ASN QD 56 no 100.0 86.2 2.095 2.431 0.337 15 8 yes 1.625 3 4
1 158 SER QB 101 no 75.0 68.9 0.256 0.372 0.116 10 0 no 0.687 0 5
1 159 ASP QB 117 no 55.0 20.8 0.160 0.769 0.609 10 6 yes 1.771 1 7
1 160 ASN QB 49 no 95.0 72.8 0.266 0.365 0.099 15 4 no 0.731 0 1
1 160 ASN QD 143 no 90.0 77.3 0.826 1.068 0.242 9 6 no 0.083 0 0
1 162 TYR QB 48 yes 100.0 99.9 1.802 1.804 0.002 15 3 no 0.093 0 0
1 163 TYR QB 147 no 70.0 52.3 0.014 0.027 0.013 8 0 no 0.269 0 0
1 164 ILE QG 105 no 100.0 99.8 1.040 1.043 0.003 10 2 no 0.089 0 0
1 166 ASP QB 206 no 80.0 51.8 0.010 0.020 0.010 5 0 no 0.267 0 0
1 167 ARG QB 221 no 15.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 169 LEU QB 170 yes 100.0 99.9 1.395 1.396 0.001 7 0 no 0.073 0 0
1 170 ASP QB 198 no 40.0 17.6 0.062 0.353 0.291 6 2 no 0.151 0 0
1 171 VAL QG 14 no 55.0 16.4 0.631 3.853 3.221 25 10 yes 2.269 23 39
1 172 GLU QB 231 no 80.0 23.8 0.001 0.004 0.003 3 0 no 0.102 0 0
1 172 GLU QG 100 no 100.0 97.6 0.345 0.354 0.008 10 0 no 0.112 0 0
1 173 PHE QB 151 no 95.0 89.7 2.316 2.583 0.267 8 1 yes 1.577 2 3
1 175 GLN QB 104 no 95.0 97.4 0.134 0.137 0.004 10 2 no 0.119 0 0
1 175 GLN QE 133 yes 100.0 85.6 3.079 3.596 0.517 9 4 no 0.096 0 0
1 175 GLN QG 87 no 45.0 31.6 0.026 0.083 0.057 11 1 no 0.418 0 0
1 176 ASN QB 50 no 95.0 74.9 0.996 1.331 0.335 15 5 no 0.089 0 0
1 176 ASN QD 185 no 50.0 48.2 0.080 0.166 0.086 7 4 no 0.092 0 0
1 177 SER QB 126 no 35.0 93.5 0.041 0.044 0.003 9 1 no 0.101 0 0
1 178 GLY QA 230 no 100.0 99.2 0.574 0.578 0.005 3 0 no 0.072 0 0
1 180 GLN QE 96 no 95.0 93.7 0.847 0.904 0.057 11 6 no 0.568 0 2
1 180 GLN QG 176 no 100.0 99.7 1.604 1.609 0.004 7 1 no 0.108 0 0
1 181 SER QB 47 yes 90.0 67.9 2.302 3.389 1.088 15 1 yes 1.423 2 4
1 182 ILE QG 79 no 100.0 99.7 1.190 1.193 0.003 12 3 no 0.075 0 0
1 183 ASN QB 175 no 60.0 64.1 0.443 0.691 0.248 7 1 no 0.493 0 0
1 183 ASN QD 97 no 60.0 42.1 0.698 1.658 0.960 11 7 yes 1.294 7 15
1 184 PHE QB 128 no 100.0 92.5 2.796 3.022 0.226 9 3 no 0.000 0 0
1 185 LEU QD 38 no 60.0 73.0 2.487 3.409 0.922 17 5 yes 1.516 4 17
1 186 GLU QB 174 no 60.0 32.0 0.419 1.311 0.892 7 1 yes 1.433 8 14
1 187 SER QB 55 no 65.0 18.4 0.091 0.497 0.405 15 8 yes 1.268 3 11
1 189 TYR QB 180 no 45.0 25.1 0.006 0.023 0.018 7 2 no 0.068 0 0
1 190 GLU QB 220 no 65.0 3.0 0.002 0.067 0.065 4 0 no 0.472 0 0
1 190 GLU QG 219 no 25.0 81.1 0.204 0.251 0.048 4 0 no 0.777 0 2
1 191 GLY QA 218 no 95.0 97.5 0.255 0.262 0.007 5 3 no 0.119 0 0
1 192 ASN QB 112 yes 80.0 87.4 0.727 0.831 0.105 10 4 no 0.502 0 1
1 192 ASN QD 23 yes 85.0 57.9 0.854 1.474 0.620 21 7 yes 1.757 4 10
1 193 HIS QB 60 yes 100.0 99.8 0.301 0.301 0.001 14 2 no 0.075 0 0
1 194 ARG QB 99 yes 100.0 99.8 1.418 1.420 0.002 10 0 no 0.080 0 0
1 195 ILE QG 169 no 100.0 100.0 0.174 0.174 0.000 7 0 no 0.000 0 0
1 196 GLN QB 192 no 60.0 68.3 0.042 0.062 0.020 6 1 no 0.421 0 0
1 196 GLN QE 197 no 65.0 75.8 0.429 0.566 0.137 6 2 yes 1.272 1 2
1 198 LEU QB 160 yes 95.0 98.4 1.297 1.319 0.021 8 3 no 0.096 0 0
1 198 LEU QD 21 no 50.0 1.5 0.195 12.742 12.546 21 5 yes 2.581 63 92
1 200 ASP QB 31 no 65.0 69.4 0.426 0.615 0.188 18 1 yes 1.318 4 15
1 201 ILE QG 120 no 100.0 100.0 0.010 0.010 0.000 9 0 no 0.427 0 0
1 202 SER QB 75 yes 95.0 94.1 3.956 4.205 0.249 12 2 yes 1.300 3 4
1 203 ARG QB 150 no 95.0 90.0 0.271 0.301 0.030 8 1 no 0.629 0 1
1 203 ARG QG 125 no 70.0 97.7 0.386 0.395 0.009 9 1 no 0.211 0 0
1 204 ILE QG 98 no 100.0 99.9 1.073 1.074 0.001 10 0 no 0.068 0 0
1 205 PHE QB 59 yes 100.0 98.7 1.590 1.611 0.021 14 1 no 0.524 0 1
1 206 GLU QB 187 no 90.0 87.4 1.849 2.116 0.268 6 0 yes 1.097 2 6
1 206 GLU QG 102 no 90.0 92.5 3.029 3.276 0.247 10 1 yes 1.564 2 4
1 208 LYS QB 229 no 45.0 0.2 0.001 0.211 0.210 3 0 no 0.829 0 7
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