NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450646 |
2rm6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rm6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 249
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 10.4
_Stereo_assign_list.Deassign_count 92
_Stereo_assign_list.Deassign_percentage 36.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 179.251
_Stereo_assign_list.Total_e_high_states 535.762
_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 MET QB 190 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 2 MET QG 189 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 3 GLY QA 156 no 55.0 96.2 0.792 0.823 0.031 8 2 yes 1.670 5 17
1 4 SER QB 207 no 75.0 73.1 0.012 0.016 0.004 4 0 no 0.320 0 0
1 5 SER QB 48 no 50.0 35.8 1.161 3.247 2.086 25 9 yes 1.254 15 30
1 6 ILE QG 5 no 100.0 76.9 4.309 5.606 1.298 49 13 yes 1.602 10 10
1 7 PHE QB 28 yes 100.0 64.8 1.386 2.138 0.752 30 10 yes 1.173 7 15
1 8 ASP QB 71 no 100.0 92.7 0.024 0.025 0.002 19 2 no 0.517 0 1
1 9 PHE QB 33 no 100.0 57.1 2.324 4.072 1.748 28 13 yes 1.242 17 40
1 10 GLU QB 105 yes 95.0 95.7 0.297 0.310 0.013 13 4 no 0.506 0 1
1 10 GLU QG 179 no 70.0 53.1 0.074 0.140 0.066 7 4 yes 1.434 1 3
1 11 VAL QG 6 no 100.0 99.0 10.204 10.307 0.103 46 14 no 0.461 0 0
1 12 LEU QB 55 no 100.0 91.8 3.759 4.095 0.336 24 8 yes 1.427 2 6
1 12 LEU QD 9 no 100.0 97.8 5.986 6.122 0.136 43 18 no 0.644 0 1
1 13 ASP QB 135 no 45.0 63.3 0.266 0.420 0.154 10 3 no 0.784 0 4
1 15 ASP QB 104 yes 85.0 80.0 1.036 1.296 0.260 13 4 yes 0.893 0 11
1 16 HIS QB 99 yes 100.0 99.6 1.625 1.632 0.007 14 5 no 0.165 0 0
1 17 LYS QB 125 no 10.0 33.6 0.025 0.074 0.049 11 4 no 0.935 0 2
1 17 LYS QD 238 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QE 225 no 70.0 61.2 0.412 0.674 0.262 3 3 yes 1.117 2 2
1 17 LYS QG 109 no 80.0 70.9 0.570 0.804 0.234 13 7 yes 1.163 1 5
1 18 PRO QB 96 no 100.0 99.8 0.041 0.042 0.000 15 8 no 0.023 0 0
1 18 PRO QD 79 no 15.0 100.0 0.001 0.001 0.000 19 14 no 0.000 0 0
1 18 PRO QG 100 no 100.0 91.4 0.182 0.199 0.017 14 10 no 0.166 0 0
1 19 TYR QB 68 no 100.0 91.1 0.561 0.615 0.054 20 6 no 0.310 0 0
1 20 ASN QB 130 no 30.0 44.6 0.178 0.399 0.221 11 5 no 0.000 0 0
1 20 ASN QD 43 no 100.0 93.4 2.399 2.569 0.170 26 11 no 0.288 0 0
1 21 LEU QB 13 yes 80.0 22.0 0.536 2.433 1.897 39 15 no 0.288 0 0
1 21 LEU QD 8 no 100.0 95.7 2.821 2.949 0.128 43 14 no 0.128 0 0
1 22 VAL QG 26 no 80.0 81.4 3.382 4.152 0.771 31 13 yes 2.131 4 4
1 23 GLN QB 92 no 85.0 37.4 0.077 0.205 0.128 16 8 no 0.488 0 0
1 23 GLN QE 129 no 85.0 96.4 0.551 0.571 0.020 11 5 no 0.378 0 0
1 23 GLN QG 52 yes 100.0 36.0 0.378 1.049 0.671 24 6 yes 0.889 0 27
1 24 HIS QB 25 no 20.0 3.7 0.006 0.159 0.153 31 7 no 0.682 0 1
1 25 LYS QB 19 no 70.0 1.9 0.103 5.476 5.373 35 13 yes 1.951 30 78
1 25 LYS QD 95 no 80.0 56.7 0.124 0.219 0.095 15 6 no 0.614 0 4
1 25 LYS QE 108 no 65.0 45.0 0.393 0.872 0.480 13 6 yes 1.607 2 8
1 25 LYS QG 40 no 100.0 77.8 0.871 1.119 0.248 26 9 no 0.562 0 2
1 26 GLY QA 139 no 100.0 98.2 2.078 2.115 0.037 10 5 no 0.221 0 0
1 27 SER QB 107 yes 100.0 77.0 0.833 1.082 0.249 13 5 yes 1.584 2 2
1 28 PRO QB 15 no 100.0 97.1 1.689 1.739 0.050 37 14 no 0.191 0 0
1 28 PRO QD 75 no 100.0 99.5 3.262 3.277 0.015 19 8 no 0.155 0 0
1 28 PRO QG 249 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 LEU QB 20 no 90.0 35.2 0.421 1.195 0.775 33 7 yes 1.034 1 14
1 29 LEU QD 51 no 90.0 73.8 0.593 0.804 0.211 24 5 yes 1.114 2 2
1 30 LEU QB 16 no 100.0 77.2 2.675 3.466 0.791 36 11 yes 1.006 1 19
1 30 LEU QD 23 no 65.0 53.8 2.846 5.291 2.445 32 10 yes 2.632 7 9
1 31 ILE QG 165 no 100.0 95.7 3.100 3.239 0.140 7 0 no 0.603 0 2
1 32 TYR QB 88 yes 100.0 71.2 1.835 2.576 0.742 16 4 yes 1.226 11 11
1 33 ASN QB 119 no 80.0 85.2 0.833 0.978 0.145 12 5 no 0.908 0 5
1 34 VAL QG 12 no 65.0 65.9 6.296 9.550 3.254 39 13 yes 2.802 20 33
1 36 SER QB 86 no 95.0 13.8 2.006 14.536 12.530 17 9 yes 4.279 38 40
1 37 LYS QB 248 no 40.0 63.7 0.155 0.243 0.088 1 0 no 0.764 0 4
1 37 LYS QE 224 no 40.0 6.3 1.038 16.499 15.461 3 2 yes 3.269 40 50
1 38 CYS QB 206 no 45.0 30.1 0.017 0.056 0.039 4 0 no 0.626 0 1
1 40 TYR QB 164 no 45.0 100.0 0.056 0.056 0.000 7 0 no 0.000 0 0
1 42 LYS QB 195 no 55.0 28.3 0.093 0.329 0.236 5 1 yes 1.137 3 7
1 42 LYS QE 237 no 5.0 100.0 0.016 0.016 0.000 2 1 no 0.000 0 0
1 43 GLY QA 198 no 75.0 100.0 0.552 0.552 0.000 5 2 no 0.000 0 0
1 44 GLY QA 186 no 55.0 86.3 0.626 0.725 0.099 6 1 yes 0.747 0 11
1 45 TYR QB 132 no 95.0 82.8 1.567 1.891 0.325 10 1 no 0.000 0 0
1 46 GLU QB 153 no 50.0 34.7 0.277 0.799 0.522 8 1 yes 1.501 3 9
1 46 GLU QG 194 no 40.0 16.4 0.032 0.196 0.164 5 1 no 0.723 0 7
1 51 LEU QB 18 no 100.0 90.6 0.393 0.433 0.041 35 8 no 0.204 0 0
1 51 LEU QD 17 no 90.0 95.1 6.453 6.787 0.334 36 12 yes 1.165 4 6
1 52 TYR QB 64 yes 100.0 98.9 1.018 1.029 0.011 21 3 no 0.172 0 0
1 53 ASN QB 72 no 90.0 71.3 0.524 0.735 0.211 19 4 yes 1.457 2 2
1 53 ASN QD 90 no 90.0 31.9 0.432 1.352 0.920 16 7 no 0.955 0 2
1 54 LYS QB 47 no 100.0 99.9 1.817 1.818 0.001 25 9 no 0.077 0 0
1 54 LYS QD 138 no 60.0 99.7 0.040 0.040 0.000 10 5 no 0.050 0 0
1 54 LYS QE 110 no 95.0 88.6 0.533 0.602 0.069 13 9 yes 1.169 1 1
1 54 LYS QG 76 yes 100.0 99.5 2.709 2.723 0.014 19 9 no 0.182 0 0
1 55 TYR QB 57 no 100.0 100.0 0.139 0.139 0.000 23 8 no 0.000 0 0
1 56 LYS QB 54 no 100.0 86.0 0.076 0.088 0.012 24 8 no 0.427 0 0
1 56 LYS QD 94 no 90.0 94.6 2.292 2.422 0.130 15 6 no 0.955 0 4
1 56 LYS QE 147 no 55.0 88.0 0.268 0.304 0.036 9 5 no 0.513 0 1
1 56 LYS QG 74 no 35.0 25.8 0.221 0.855 0.634 19 8 yes 1.289 11 14
1 57 SER QB 134 no 60.0 99.5 0.222 0.223 0.001 10 3 no 0.030 0 0
1 58 GLN QB 56 no 100.0 100.0 2.381 2.381 0.000 24 11 no 0.000 0 0
1 58 GLN QE 59 no 95.0 92.7 1.522 1.642 0.120 23 15 yes 1.524 1 1
1 58 GLN QG 87 yes 100.0 99.5 0.148 0.149 0.001 17 12 no 0.081 0 0
1 59 GLY QA 185 no 100.0 100.0 1.887 1.887 0.000 6 1 no 0.037 0 0
1 60 PHE QB 39 no 100.0 86.3 0.112 0.129 0.018 26 9 no 0.137 0 0
1 62 VAL QG 3 no 100.0 98.1 24.964 25.447 0.483 58 15 yes 0.947 0 12
1 63 LEU QB 60 no 55.0 2.4 0.037 1.526 1.488 22 5 yes 1.732 11 11
1 63 LEU QD 7 no 100.0 93.9 7.120 7.582 0.462 44 18 yes 1.152 4 12
1 65 PHE QB 44 no 90.0 99.3 0.905 0.911 0.006 26 12 no 0.167 0 0
1 66 PRO QB 137 no 85.0 94.9 0.131 0.138 0.007 10 5 no 0.157 0 0
1 66 PRO QD 24 no 100.0 99.4 3.695 3.717 0.022 32 15 no 0.222 0 0
1 66 PRO QG 70 no 100.0 97.5 1.251 1.283 0.031 20 11 no 0.200 0 0
1 67 SER QB 131 yes 85.0 54.6 0.287 0.525 0.239 11 7 no 0.908 0 4
1 68 ASN QB 178 no 45.0 8.5 0.165 1.951 1.786 7 3 yes 1.602 8 17
1 68 ASN QD 162 no 55.0 20.5 0.459 2.239 1.780 8 6 yes 1.958 1 6
1 69 GLN QB 205 yes 80.0 81.6 0.162 0.199 0.037 4 0 no 0.739 0 1
1 69 GLN QG 232 yes 75.0 65.1 0.531 0.815 0.285 2 0 yes 1.759 1 5
1 70 PHE QB 158 yes 85.0 80.8 1.509 1.869 0.359 8 3 no 0.324 0 0
1 71 GLY QA 236 yes 95.0 99.8 0.522 0.522 0.001 2 1 no 0.138 0 0
1 72 GLY QA 223 no 85.0 94.7 0.820 0.866 0.046 3 2 no 0.534 0 1
1 73 GLN QB 180 no 100.0 93.7 0.531 0.567 0.036 7 5 no 0.000 0 0
1 73 GLN QE 141 no 40.0 10.1 0.058 0.572 0.515 10 8 no 0.333 0 0
1 73 GLN QG 123 no 80.0 71.4 1.971 2.761 0.790 12 11 no 0.955 0 9
1 74 GLU QB 122 no 80.0 55.0 0.545 0.990 0.445 12 7 yes 1.766 4 4
1 74 GLU QG 140 no 70.0 5.8 0.173 2.975 2.801 10 8 yes 2.416 11 17
1 75 PRO QB 197 no 65.0 93.2 0.147 0.157 0.011 5 2 no 0.376 0 0
1 75 PRO QD 121 yes 100.0 37.8 2.117 5.594 3.477 12 7 yes 2.878 16 18
1 75 PRO QG 161 no 70.0 69.9 0.734 1.050 0.316 8 5 no 0.842 0 4
1 76 GLY QA 220 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 ASN QB 219 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 ASN QD 231 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.493 0 0
1 78 GLU QB 167 no 70.0 65.3 0.222 0.340 0.118 7 1 yes 1.841 1 5
1 78 GLU QG 247 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 GLU QG 235 no 60.0 3.7 0.057 1.548 1.491 2 1 yes 1.560 2 6
1 80 GLU QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QG 218 no 100.0 51.1 1.927 3.773 1.845 3 0 yes 2.425 10 14
1 81 ILE QG 112 no 40.0 18.5 0.114 0.616 0.502 12 0 yes 1.518 7 9
1 82 LYS QB 246 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LYS QD 234 no 95.0 93.6 0.008 0.009 0.001 2 1 no 0.000 0 0
1 82 LYS QE 216 no 65.0 35.2 1.665 4.737 3.071 4 4 yes 3.376 10 20
1 82 LYS QG 184 no 65.0 18.6 0.055 0.295 0.241 6 1 yes 1.154 1 5
1 83 GLU QB 233 yes 90.0 86.0 2.737 3.181 0.444 2 1 no 0.000 0 0
1 83 GLU QG 229 no 40.0 32.8 0.087 0.264 0.177 2 0 yes 1.441 2 2
1 84 PHE QB 114 no 65.0 48.9 0.718 1.467 0.749 12 1 yes 1.726 7 7
1 85 VAL QG 152 no 70.0 66.9 13.814 20.641 6.826 8 1 yes 3.596 29 38
1 86 CYS QB 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 LYS QB 174 no 60.0 44.9 0.140 0.312 0.172 7 2 no 0.921 0 2
1 88 LYS QG 204 yes 75.0 56.5 2.506 4.434 1.927 4 0 yes 2.968 8 13
1 89 PHE QB 183 no 100.0 100.0 0.018 0.018 0.000 6 1 no 0.000 0 0
1 90 LYS QB 213 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 90 LYS QE 173 no 60.0 50.7 1.372 2.709 1.337 7 2 yes 1.782 9 22
1 90 LYS QG 172 no 50.0 21.3 0.773 3.622 2.849 7 2 yes 2.256 13 22
1 92 GLU QB 93 no 100.0 99.8 0.969 0.971 0.002 15 2 no 0.084 0 0
1 92 GLU QG 155 no 60.0 83.0 1.305 1.572 0.266 8 2 yes 1.836 1 5
1 93 PHE QB 81 no 80.0 86.5 0.104 0.120 0.016 18 5 no 0.419 0 0
1 94 PRO QB 124 no 90.0 86.4 0.167 0.194 0.026 11 4 no 0.438 0 0
1 94 PRO QD 32 no 100.0 97.5 1.017 1.043 0.026 28 10 no 0.284 0 0
1 94 PRO QG 133 no 55.0 65.8 1.213 1.844 0.631 10 3 yes 1.019 1 18
1 95 ILE QG 101 no 75.0 10.8 0.319 2.966 2.647 13 1 yes 2.898 15 22
1 96 MET QB 128 no 40.0 0.9 0.027 3.163 3.135 11 5 yes 2.280 10 30
1 96 MET QG 58 no 65.0 55.7 4.939 8.870 3.931 23 10 yes 2.732 14 14
1 98 LYS QB 157 no 85.0 75.5 4.908 6.504 1.596 8 3 yes 2.120 11 11
1 98 LYS QD 215 no 90.0 1.6 0.002 0.113 0.111 4 2 no 0.677 0 3
1 98 LYS QE 214 no 50.0 16.6 0.102 0.616 0.513 4 2 yes 1.102 3 17
1 98 LYS QG 171 no 85.0 87.8 2.586 2.944 0.358 7 2 yes 1.300 3 4
1 99 ILE QG 177 no 45.0 35.1 0.048 0.136 0.088 7 3 no 0.822 0 5
1 100 ASN QB 146 no 90.0 74.4 0.457 0.614 0.158 9 4 no 0.792 0 4
1 100 ASN QD 91 no 90.0 71.3 2.369 3.324 0.956 16 8 yes 1.540 3 7
1 101 VAL QG 10 no 90.0 76.0 0.263 0.346 0.083 42 16 no 0.763 0 2
1 102 ASN QB 78 no 95.0 86.0 1.495 1.738 0.243 19 11 yes 1.389 1 5
1 102 ASN QD 222 no 95.0 100.0 0.062 0.062 0.000 3 2 no 0.000 0 0
1 103 GLY QA 106 no 50.0 8.0 0.057 0.713 0.656 13 5 yes 1.544 6 11
1 104 GLU QB 182 no 85.0 64.1 0.052 0.082 0.029 6 1 no 0.409 0 0
1 104 GLU QG 176 no 70.0 57.2 0.437 0.764 0.327 7 3 no 0.720 0 9
1 105 ASN QB 103 no 70.0 10.7 3.191 29.928 26.738 13 4 yes 7.877 27 38
1 105 ASN QD 212 no 70.0 21.0 4.547 21.654 17.107 4 1 yes 5.645 20 20
1 107 HIS QB 35 no 100.0 98.8 3.827 3.873 0.047 27 5 no 0.311 0 0
1 108 PRO QB 63 no 100.0 99.9 0.027 0.027 0.000 22 8 no 0.026 0 0
1 108 PRO QD 73 no 100.0 100.0 0.244 0.244 0.000 19 8 no 0.000 0 0
1 108 PRO QG 160 no 100.0 100.0 0.731 0.731 0.000 8 4 no 0.000 0 0
1 109 LEU QB 21 no 85.0 27.0 0.361 1.335 0.974 33 12 yes 1.077 2 22
1 109 LEU QD 4 no 100.0 99.5 13.304 13.375 0.070 53 17 no 0.357 0 0
1 110 TYR QB 89 no 90.0 72.9 1.234 1.692 0.458 16 7 yes 1.993 2 5
1 111 GLU QB 170 no 80.0 91.4 0.006 0.006 0.001 7 2 no 0.284 0 0
1 111 GLU QG 148 no 60.0 46.5 0.134 0.288 0.154 8 0 yes 1.234 2 7
1 112 TYR QB 37 no 100.0 78.6 0.672 0.854 0.182 26 5 no 0.577 0 3
1 113 MET QB 38 no 100.0 99.3 1.956 1.971 0.015 26 7 no 0.179 0 0
1 113 MET QG 67 no 80.0 65.4 0.496 0.758 0.262 20 6 yes 0.741 0 12
1 114 LYS QB 111 no 100.0 99.1 1.249 1.260 0.011 12 0 no 0.287 0 0
1 114 LYS QD 175 no 35.0 52.2 0.450 0.861 0.411 7 3 no 0.691 0 3
1 114 LYS QE 83 yes 90.0 70.7 0.401 0.567 0.166 17 3 no 0.924 0 4
1 114 LYS QG 151 no 95.0 97.5 3.114 3.195 0.080 8 1 no 0.594 0 1
1 115 LYS QB 211 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.152 0 0
1 115 LYS QD 203 no 65.0 23.9 0.009 0.038 0.029 4 0 no 0.434 0 0
1 115 LYS QE 210 no 60.0 83.3 0.380 0.456 0.076 4 1 yes 1.317 1 14
1 115 LYS QG 202 no 70.0 99.4 0.284 0.286 0.002 4 0 no 0.150 0 0
1 117 LYS QB 163 yes 95.0 58.6 0.150 0.255 0.106 7 0 yes 1.228 1 2
1 117 LYS QD 150 no 55.0 54.5 0.983 1.802 0.819 8 1 yes 1.589 6 7
1 117 LYS QE 142 no 70.0 5.1 0.011 0.225 0.213 9 0 yes 1.240 1 6
1 117 LYS QG 244 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 PRO QB 188 yes 85.0 68.5 2.277 3.325 1.047 6 3 yes 1.589 10 16
1 118 PRO QD 145 yes 85.0 95.1 2.013 2.116 0.103 9 3 yes 1.074 1 2
1 118 PRO QG 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLY QA 221 no 95.0 73.3 0.029 0.040 0.011 3 1 no 0.865 0 1
1 120 ILE QG 209 no 30.0 71.1 0.275 0.387 0.112 4 1 no 0.847 0 1
1 121 LEU QB 113 no 25.0 59.4 0.021 0.036 0.015 12 1 no 0.355 0 0
1 121 LEU QD 166 no 70.0 6.1 0.030 0.494 0.464 7 1 yes 2.405 3 5
1 124 LYS QB 193 no 55.0 8.2 0.139 1.701 1.562 5 1 yes 1.767 10 19
1 126 ILE QG 192 no 70.0 82.2 0.747 0.909 0.162 5 0 yes 1.564 8 15
1 127 LYS QB 243 yes 95.0 92.8 2.309 2.487 0.179 1 0 yes 1.846 1 1
1 127 LYS QD 227 no 60.0 51.5 0.641 1.244 0.603 2 0 yes 1.904 5 7
1 128 TRP QB 127 no 100.0 87.0 2.034 2.337 0.303 11 5 yes 1.051 1 8
1 129 ASN QB 201 no 75.0 22.4 0.170 0.758 0.588 4 0 yes 1.581 5 6
1 130 PHE QB 181 no 85.0 91.7 1.423 1.551 0.128 6 0 no 0.909 0 3
1 132 SER QB 77 no 95.0 79.2 0.558 0.704 0.146 19 10 yes 1.117 1 2
1 133 PHE QB 45 no 100.0 99.7 1.422 1.427 0.005 25 3 no 0.135 0 0
1 134 LEU QB 30 no 100.0 86.2 0.824 0.956 0.132 29 12 no 0.401 0 0
1 134 LEU QD 42 no 100.0 99.8 5.506 5.515 0.009 26 11 no 0.435 0 0
1 135 ILE QG 143 no 55.0 100.0 0.029 0.029 0.000 9 2 no 0.000 0 0
1 136 ASP QB 41 no 100.0 95.9 1.787 1.863 0.077 26 11 no 0.325 0 0
1 137 ARG QB 116 no 100.0 89.4 2.030 2.270 0.240 12 4 yes 1.592 2 2
1 137 ARG QD 118 no 90.0 87.6 2.465 2.815 0.350 12 5 yes 1.060 2 5
1 137 ARG QG 98 no 90.0 99.9 0.475 0.476 0.001 14 5 no 0.076 0 0
1 138 ASP QB 154 no 65.0 3.3 0.118 3.564 3.446 8 2 no 0.891 0 2
1 139 GLY QA 11 no 100.0 99.8 1.185 1.187 0.002 40 11 no 0.102 0 0
1 140 VAL QG 85 no 70.0 32.5 1.481 4.554 3.073 17 6 yes 2.564 37 47
1 141 PRO QB 82 no 100.0 99.6 1.504 1.511 0.006 18 6 no 0.268 0 0
1 141 PRO QD 27 no 100.0 97.3 0.660 0.678 0.018 30 10 no 0.441 0 0
1 141 PRO QG 53 no 80.0 39.6 0.570 1.439 0.868 24 7 yes 1.318 10 13
1 142 VAL QG 84 no 95.0 90.0 2.745 3.049 0.304 17 5 yes 2.407 1 1
1 143 GLU QB 62 no 95.0 96.4 1.563 1.622 0.059 22 7 no 0.435 0 0
1 143 GLU QG 69 no 95.0 77.3 0.845 1.093 0.248 20 11 no 0.868 0 5
1 144 ARG QB 126 no 100.0 96.1 2.690 2.800 0.110 11 5 no 0.031 0 0
1 144 ARG QD 102 no 80.0 89.0 2.697 3.029 0.332 13 4 yes 1.262 1 7
1 144 ARG QG 80 no 60.0 81.1 1.684 2.078 0.394 18 4 yes 1.848 15 23
1 145 PHE QB 66 no 100.0 99.9 0.796 0.797 0.001 20 2 no 0.000 0 0
1 146 SER QB 208 no 65.0 92.6 0.007 0.007 0.001 4 1 no 0.381 0 0
1 147 PRO QB 187 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 147 PRO QD 144 no 100.0 100.0 0.726 0.726 0.000 9 3 no 0.032 0 0
1 147 PRO QG 159 no 95.0 98.8 0.610 0.617 0.007 8 4 no 0.381 0 0
1 148 GLY QA 191 no 100.0 97.3 1.129 1.160 0.032 5 0 no 0.280 0 0
1 150 SER QB 115 no 50.0 68.9 0.185 0.269 0.084 12 3 no 0.062 0 0
1 151 VAL QG 50 no 100.0 100.0 4.899 4.901 0.002 24 3 no 0.095 0 0
1 152 LYS QB 149 no 25.0 46.7 0.209 0.448 0.239 8 1 yes 1.157 4 14
1 152 LYS QG 196 yes 85.0 94.1 0.740 0.787 0.047 5 2 no 0.499 0 0
1 153 ASP QB 46 no 95.0 83.8 1.622 1.937 0.314 25 6 yes 1.006 1 8
1 154 ILE QG 22 no 100.0 97.1 1.730 1.782 0.051 32 4 no 0.289 0 0
1 155 GLU QB 29 no 100.0 99.4 5.520 5.551 0.031 29 12 no 0.440 0 0
1 155 GLU QG 49 no 100.0 100.0 0.318 0.318 0.000 25 12 no 0.018 0 0
1 156 GLU QB 169 no 65.0 29.2 0.050 0.171 0.121 7 2 no 0.828 0 5
1 156 GLU QG 97 no 90.0 86.7 2.594 2.991 0.397 14 5 no 0.493 0 0
1 157 LYS QB 120 no 100.0 94.8 0.799 0.843 0.044 12 6 no 0.810 0 1
1 157 LYS QD 200 no 40.0 94.2 0.301 0.320 0.019 4 0 no 0.334 0 0
1 157 LYS QE 199 no 55.0 76.3 0.095 0.124 0.029 5 4 no 0.666 0 1
1 157 LYS QG 117 no 100.0 100.0 0.817 0.817 0.000 12 5 no 0.000 0 0
1 158 LEU QB 61 no 100.0 100.0 1.211 1.211 0.000 22 6 no 0.000 0 0
1 158 LEU QD 1 no 100.0 99.8 21.817 21.855 0.038 85 36 no 0.215 0 0
1 159 ILE QG 14 no 100.0 73.9 7.766 10.510 2.744 39 17 no 0.161 0 0
1 160 PRO QB 136 no 100.0 99.5 0.377 0.379 0.002 10 4 no 0.115 0 0
1 160 PRO QD 65 no 100.0 100.0 0.533 0.533 0.000 21 7 no 0.000 0 0
1 160 PRO QG 217 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 161 LEU QB 36 no 100.0 98.5 1.208 1.226 0.018 27 13 no 0.241 0 0
1 161 LEU QD 31 no 100.0 99.8 8.794 8.810 0.016 29 16 no 0.180 0 0
1 162 LEU QB 34 no 100.0 97.4 2.232 2.292 0.059 28 17 no 0.063 0 0
1 162 LEU QD 2 no 100.0 99.8 5.405 5.418 0.013 61 30 no 0.137 0 0
1 163 GLY QA 168 yes 95.0 85.6 0.386 0.450 0.065 7 2 no 0.322 0 0
1 164 SER QB 226 no 60.0 65.4 0.000 0.001 0.000 2 0 no 0.029 0 0
1 166 ARG QB 242 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 ARG QD 241 no 15.0 90.1 0.035 0.039 0.004 1 0 no 0.212 0 0
1 166 ARG QG 240 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 167 LEU QD 239 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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