NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611728 |
2nan   |
25802 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nan
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 223
_Stereo_assign_list.Swap_count 125
_Stereo_assign_list.Swap_percentage 56.1
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 9.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 593.909
_Stereo_assign_list.Total_e_high_states 3312.500
_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 ASP QB 135 yes 100.0 80.2 0.635 0.792 0.157 24 8 no 0.415 0 0
1 3 CYS QB 109 yes 100.0 97.1 3.954 4.073 0.119 30 12 no 0.080 0 0
1 4 PRO QB 100 yes 100.0 94.0 4.018 4.272 0.254 32 16 no 0.057 0 0
1 4 PRO QD 31 yes 100.0 66.8 1.008 1.509 0.500 50 24 no 0.049 0 0
1 4 PRO QG 111 yes 100.0 100.0 1.826 1.826 0.000 30 14 no 0.012 0 0
1 5 SER QB 180 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 6 SER QB 220 no 60.0 55.8 0.003 0.004 0.002 4 0 no 0.100 0 0
1 8 TRP QB 130 yes 100.0 99.3 0.295 0.297 0.002 24 2 no 0.048 0 0
1 9 ILE QG 25 yes 100.0 56.5 6.278 11.114 4.836 52 16 no 0.054 0 0
1 10 GLN QB 173 yes 100.0 99.9 7.411 7.422 0.011 16 4 no 0.011 0 0
1 10 GLN QE 36 no 100.0 8.4 10.391 123.164 112.773 48 24 yes 7.897 20 20
1 10 GLN QG 105 no 90.0 92.7 0.058 0.062 0.005 30 10 no 0.287 0 0
1 11 PHE QB 61 no 90.0 4.9 0.230 4.698 4.468 42 26 yes 3.184 4 6
1 11 PHE QD 157 yes 100.0 76.1 39.795 52.292 12.497 20 12 no 0.374 0 0
1 11 PHE QE 200 yes 100.0 100.0 38.977 38.978 0.001 12 6 no 0.028 0 0
1 12 GLN QB 202 no 50.0 100.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 12 GLN QE 37 no 100.0 99.1 2.451 2.473 0.022 48 28 no 0.057 0 0
1 12 GLN QG 83 yes 100.0 99.8 8.077 8.090 0.013 36 20 no 0.026 0 0
1 13 ASP QB 199 yes 100.0 100.0 0.557 0.557 0.000 12 6 no 0.000 0 0
1 14 SER QB 15 yes 90.0 24.8 0.546 2.198 1.652 62 24 yes 1.544 8 8
1 15 CYS QB 48 yes 100.0 91.9 1.124 1.223 0.099 44 6 no 0.249 0 0
1 16 TYR QB 19 yes 100.0 53.9 0.639 1.185 0.546 58 20 no 0.329 0 0
1 16 TYR QD 42 no 90.0 90.4 87.828 97.168 9.340 46 18 yes 3.015 22 26
1 16 TYR QE 99 no 90.0 87.4 123.858 141.767 17.909 32 16 yes 3.995 18 20
1 17 ILE QG 47 no 100.0 100.0 0.039 0.039 0.000 44 2 no 0.216 0 0
1 18 PHE QB 198 no 100.0 100.0 0.119 0.119 0.000 12 6 no 0.000 0 0
1 18 PHE QD 129 no 100.0 100.0 69.660 69.662 0.001 26 12 no 0.080 0 0
1 19 LEU QB 96 yes 100.0 72.3 0.150 0.208 0.057 32 12 no 0.194 0 0
1 19 LEU QD 3 no 100.0 99.8 69.114 69.259 0.145 114 42 no 0.224 0 0
1 20 GLN QB 144 no 100.0 99.7 0.674 0.676 0.002 22 12 no 0.030 0 0
1 20 GLN QE 84 no 100.0 66.9 7.352 10.988 3.636 36 22 no 0.279 0 0
1 20 GLN QG 45 no 30.0 28.4 0.276 0.971 0.696 46 24 yes 1.395 2 4
1 21 GLU QB 119 yes 100.0 99.4 1.858 1.869 0.011 28 12 no 0.097 0 0
1 21 GLU QG 155 yes 100.0 100.0 4.751 4.751 0.000 20 10 no 0.015 0 0
1 23 ILE QG 116 yes 100.0 100.0 3.810 3.810 0.000 28 8 no 0.011 0 0
1 24 LYS QB 149 yes 100.0 96.5 0.174 0.181 0.006 20 6 no 0.077 0 0
1 24 LYS QD 210 yes 100.0 99.2 1.868 1.882 0.015 8 4 no 0.180 0 0
1 24 LYS QE 211 no 60.0 70.5 0.024 0.034 0.010 8 6 no 0.370 0 0
1 24 LYS QG 145 yes 100.0 94.6 8.076 8.533 0.457 22 14 no 0.096 0 0
1 25 VAL QG 9 no 100.0 92.8 90.765 97.822 7.057 88 32 no 0.153 0 0
1 26 GLU QB 183 no 100.0 100.0 0.189 0.189 0.000 14 2 no 0.580 0 2
1 26 GLU QG 195 yes 90.0 98.7 5.915 5.992 0.077 12 4 no 0.580 0 2
1 27 SER QB 53 yes 100.0 94.6 3.324 3.514 0.190 42 12 no 0.153 0 0
1 28 ILE QG 92 no 100.0 98.5 0.567 0.575 0.009 32 10 no 0.092 0 0
1 29 GLU QB 127 yes 100.0 99.9 3.115 3.117 0.002 26 10 no 0.036 0 0
1 29 GLU QG 141 yes 100.0 98.0 0.184 0.187 0.004 22 6 no 0.062 0 0
1 30 ASP QB 57 no 100.0 100.0 0.079 0.079 0.000 42 16 no 0.000 0 0
1 31 VAL QG 16 no 100.0 93.0 76.902 82.723 5.821 60 22 no 0.264 0 0
1 32 ARG QB 188 no 100.0 100.0 0.282 0.282 0.000 14 6 no 0.000 0 0
1 32 ARG QD 128 no 70.0 88.0 1.456 1.654 0.199 26 12 yes 0.837 0 26
1 32 ARG QG 56 yes 100.0 86.7 18.758 21.630 2.872 42 16 no 0.269 0 0
1 33 ASN QB 143 yes 100.0 99.6 10.670 10.716 0.047 22 10 no 0.174 0 0
1 33 ASN QD 152 no 100.0 99.5 0.399 0.401 0.002 20 8 no 0.046 0 0
1 34 GLN QB 88 yes 100.0 99.6 2.072 2.080 0.008 34 8 no 0.111 0 0
1 34 GLN QE 12 no 100.0 81.8 13.897 16.992 3.095 74 44 no 0.052 0 0
1 34 GLN QG 80 no 100.0 100.0 0.027 0.027 0.000 36 14 no 0.000 0 0
1 35 CYS QB 21 no 70.0 23.8 0.024 0.102 0.078 56 16 no 0.350 0 0
1 37 ASP QB 102 yes 100.0 99.9 0.318 0.318 0.000 30 0 no 0.027 0 0
1 38 HIS QB 69 yes 100.0 97.1 0.382 0.393 0.011 38 4 no 0.103 0 0
1 39 GLY QA 146 no 100.0 89.1 0.055 0.062 0.007 20 0 no 0.200 0 0
1 41 ASP QB 187 yes 90.0 59.1 0.121 0.205 0.084 14 6 no 0.350 0 0
1 42 MET QB 28 yes 100.0 54.7 10.142 18.555 8.413 52 26 no 0.092 0 0
1 42 MET QG 43 yes 100.0 98.1 6.782 6.915 0.132 46 20 no 0.060 0 0
1 43 ILE QG 103 yes 100.0 99.2 9.143 9.217 0.074 30 8 no 0.219 0 0
1 44 SER QB 134 no 20.0 100.0 0.000 0.000 0.000 24 6 no 0.000 0 0
1 45 ILE QG 17 yes 100.0 100.0 7.062 7.063 0.001 58 12 no 0.090 0 0
1 46 HIS QB 123 yes 100.0 100.0 0.844 0.844 0.000 26 4 no 0.029 0 0
1 47 ASN QB 75 no 30.0 42.0 0.175 0.418 0.242 38 20 no 0.376 0 0
1 47 ASN QD 60 no 100.0 10.8 0.434 3.997 3.563 42 26 no 0.114 0 0
1 48 GLU QB 118 yes 100.0 97.5 4.503 4.619 0.116 28 12 no 0.376 0 0
1 48 GLU QG 125 no 90.0 66.2 0.025 0.038 0.013 26 8 no 0.238 0 0
1 49 GLU QB 67 yes 100.0 89.9 9.690 10.775 1.085 40 22 no 0.281 0 0
1 49 GLU QG 101 yes 100.0 99.8 0.467 0.468 0.001 32 20 no 0.058 0 0
1 50 GLU QB 148 yes 100.0 99.7 3.552 3.562 0.010 20 6 no 0.106 0 0
1 50 GLU QG 49 yes 100.0 51.0 31.270 61.330 30.060 44 16 no 0.374 0 0
1 51 ASN QB 11 yes 100.0 19.7 14.170 72.014 57.844 74 32 no 0.148 0 0
1 51 ASN QD 8 no 100.0 97.3 4.960 5.097 0.137 94 52 no 0.248 0 0
1 53 PHE QB 73 yes 100.0 90.1 5.104 5.666 0.562 38 14 no 0.429 0 0
1 53 PHE QD 108 yes 100.0 100.0 60.037 60.037 0.000 30 12 no 0.000 0 0
1 53 PHE QE 24 yes 100.0 86.9 133.276 153.358 20.082 54 34 no 0.429 0 0
1 54 ILE QG 72 yes 100.0 6.8 2.120 30.991 28.870 38 8 no 0.190 0 0
1 55 LEU QB 41 yes 100.0 82.7 0.829 1.003 0.174 46 18 no 0.233 0 0
1 55 LEU QD 6 no 100.0 94.6 32.420 34.271 1.850 96 34 no 0.249 0 0
1 56 ASP QB 140 no 50.0 19.8 1.185 5.976 4.791 22 4 yes 1.392 28 40
1 58 LEU QB 50 yes 100.0 88.3 1.027 1.163 0.136 44 22 no 0.234 0 0
1 58 LEU QD 5 no 100.0 93.2 62.825 67.377 4.551 100 34 no 0.105 0 0
1 59 LYS QB 107 yes 100.0 98.7 8.314 8.427 0.113 30 12 no 0.262 0 0
1 59 LYS QD 219 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 59 LYS QE 154 yes 100.0 98.5 0.926 0.941 0.015 20 10 no 0.119 0 0
1 59 LYS QG 112 yes 100.0 96.5 4.313 4.472 0.159 30 18 no 0.279 0 0
1 60 LYS QB 133 no 50.0 2.4 0.049 2.021 1.972 24 6 yes 1.243 10 16
1 60 LYS QD 218 no 60.0 98.4 2.634 2.676 0.042 6 4 no 0.000 0 0
1 60 LYS QE 176 yes 100.0 99.2 4.871 4.910 0.039 16 8 no 0.149 0 0
1 60 LYS QG 163 no 50.0 28.4 0.055 0.193 0.138 18 4 no 0.195 0 0
1 61 GLN QB 95 yes 100.0 98.7 0.163 0.165 0.002 32 12 no 0.079 0 0
1 61 GLN QE 46 no 100.0 13.8 18.470 133.929 115.459 46 28 yes 7.465 20 20
1 61 GLN QG 65 yes 100.0 99.5 5.953 5.980 0.027 40 18 no 0.116 0 0
1 62 TRP QB 132 yes 100.0 99.9 13.212 13.227 0.015 24 6 no 0.095 0 0
1 63 LYS QB 174 yes 100.0 95.3 1.713 1.797 0.084 16 6 no 0.135 0 0
1 63 LYS QD 215 yes 100.0 100.0 0.226 0.226 0.000 6 2 no 0.000 0 0
1 63 LYS QE 222 no 100.0 100.0 0.010 0.010 0.000 4 4 no 0.135 0 0
1 63 LYS QG 175 yes 100.0 60.1 0.341 0.567 0.226 16 8 no 0.000 0 0
1 64 GLY QA 68 no 100.0 83.8 1.856 2.214 0.358 40 24 no 0.491 0 0
1 65 PRO QB 76 yes 100.0 100.0 7.196 7.199 0.003 38 22 no 0.055 0 0
1 65 PRO QD 23 yes 100.0 76.0 3.688 4.854 1.166 54 34 no 0.154 0 0
1 65 PRO QG 22 yes 100.0 99.2 6.081 6.131 0.050 56 24 no 0.175 0 0
1 66 ASP QB 208 yes 80.0 98.5 1.020 1.036 0.016 8 0 no 0.143 0 0
1 67 ASP QB 147 no 60.0 99.8 2.915 2.921 0.006 20 2 yes 1.316 12 28
1 68 ILE QG 113 no 100.0 99.6 0.271 0.272 0.001 28 2 no 0.040 0 0
1 69 LEU QB 98 no 100.0 55.9 0.128 0.229 0.101 32 14 no 0.265 0 0
1 69 LEU QD 4 no 100.0 98.8 40.471 40.978 0.506 102 44 no 0.072 0 0
1 70 LEU QB 52 no 100.0 63.4 0.910 1.435 0.526 42 12 yes 0.643 0 10
1 70 LEU QD 1 no 100.0 92.6 74.570 80.565 5.995 166 42 no 0.197 0 0
1 71 GLY QA 59 no 100.0 8.9 5.412 60.686 55.274 42 26 no 0.000 0 0
1 72 MET QB 71 yes 100.0 94.5 7.706 8.157 0.451 38 8 no 0.248 0 0
1 72 MET QG 162 yes 100.0 99.4 0.973 0.979 0.006 18 4 no 0.096 0 0
1 73 PHE QB 115 no 100.0 100.0 0.512 0.512 0.000 28 6 no 0.000 0 0
1 73 PHE QD 66 no 100.0 99.8 130.515 130.839 0.324 40 20 no 0.239 0 0
1 73 PHE QE 209 no 100.0 100.0 25.064 25.064 0.000 8 4 no 0.000 0 0
1 74 TYR QB 64 yes 90.0 16.5 0.680 4.119 3.438 40 16 no 0.062 0 0
1 74 TYR QD 81 no 100.0 100.0 101.402 101.419 0.017 36 18 no 0.136 0 0
1 74 TYR QE 131 no 100.0 100.0 99.571 99.598 0.027 24 6 no 0.119 0 0
1 75 ASP QB 70 yes 100.0 99.7 6.264 6.284 0.020 38 8 no 0.309 0 0
1 77 ASP QB 179 no 100.0 92.0 0.014 0.016 0.001 14 0 no 0.031 0 0
1 78 ASP QB 151 no 40.0 91.4 0.488 0.535 0.046 20 8 no 0.645 0 10
1 80 SER QB 89 no 70.0 60.0 1.098 1.831 0.733 34 10 yes 1.169 2 16
1 81 PHE QB 87 yes 100.0 98.8 5.854 5.924 0.069 34 8 no 0.165 0 0
1 81 PHE QD 137 no 100.0 99.7 85.289 85.543 0.254 24 12 no 0.369 0 0
1 81 PHE QE 189 no 100.0 100.0 30.637 30.638 0.001 14 8 no 0.057 0 0
1 82 LYS QB 44 yes 100.0 68.7 0.463 0.673 0.210 46 22 no 0.154 0 0
1 82 LYS QD 121 no 100.0 100.0 0.109 0.109 0.000 28 14 no 0.000 0 0
1 82 LYS QE 122 no 70.0 1.5 0.028 1.886 1.858 28 24 yes 0.803 0 14
1 82 LYS QG 90 no 20.0 88.6 0.842 0.950 0.108 34 16 yes 1.549 4 8
1 83 TRP QB 32 yes 100.0 99.7 5.686 5.705 0.018 48 4 no 0.097 0 0
1 84 PHE QB 78 yes 100.0 99.8 3.937 3.945 0.008 36 6 no 0.110 0 0
1 84 PHE QD 82 yes 100.0 89.8 94.479 105.203 10.724 36 20 no 0.104 0 0
1 84 PHE QE 178 yes 100.0 100.0 50.965 50.965 0.000 16 10 no 0.035 0 0
1 85 ASP QB 182 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 86 ASN QB 150 yes 100.0 100.0 0.259 0.259 0.000 20 8 no 0.000 0 0
1 86 ASN QD 168 no 70.0 100.0 0.267 0.267 0.000 18 8 no 0.012 0 0
1 87 SER QB 192 no 100.0 100.0 0.012 0.012 0.000 12 0 no 0.240 0 0
1 88 ASN QB 194 no 20.0 68.8 0.225 0.327 0.102 12 4 no 0.838 0 4
1 88 ASN QD 161 no 20.0 28.1 0.018 0.065 0.046 18 4 no 0.373 0 0
1 89 MET QB 139 yes 100.0 99.8 0.827 0.828 0.002 22 4 no 0.052 0 0
1 89 MET QG 91 yes 100.0 100.0 1.527 1.527 0.000 32 8 no 0.000 0 0
1 91 PHE QB 85 no 100.0 100.0 0.066 0.066 0.000 34 4 no 0.000 0 0
1 91 PHE QD 114 yes 100.0 99.9 113.919 114.029 0.109 28 6 no 0.231 0 0
1 91 PHE QE 167 yes 100.0 100.0 87.914 87.916 0.002 18 8 no 0.052 0 0
1 92 ASP QB 30 yes 100.0 99.8 7.134 7.146 0.012 50 8 no 0.108 0 0
1 93 LYS QB 20 yes 100.0 81.3 9.064 11.145 2.081 58 28 no 0.221 0 0
1 93 LYS QD 138 yes 100.0 2.7 0.215 7.983 7.768 24 16 no 0.000 0 0
1 93 LYS QE 51 no 70.0 88.3 6.853 7.765 0.912 44 36 yes 1.521 26 42
1 93 LYS QG 97 yes 100.0 99.3 1.448 1.458 0.010 32 14 no 0.073 0 0
1 94 TRP QB 77 yes 100.0 98.8 5.519 5.584 0.065 36 6 no 0.171 0 0
1 96 ASP QB 223 yes 80.0 100.0 0.405 0.405 0.000 2 0 no 0.012 0 0
1 97 GLN QB 120 yes 100.0 68.2 8.353 12.241 3.887 28 14 no 0.344 0 0
1 97 GLN QE 29 no 100.0 75.7 10.240 13.530 3.290 52 32 yes 1.681 4 14
1 97 GLN QG 153 yes 100.0 89.7 9.701 10.814 1.113 20 10 no 0.393 0 0
1 98 ASP QB 214 yes 100.0 95.4 4.091 4.286 0.195 6 2 no 0.344 0 0
1 99 ASP QB 221 no 70.0 99.4 1.678 1.687 0.009 4 4 yes 1.383 2 6
1 100 ASP QB 212 no 70.0 99.7 1.136 1.139 0.003 6 0 yes 1.072 10 10
1 101 GLU QB 191 yes 100.0 97.1 0.501 0.516 0.015 12 0 no 0.127 0 0
1 101 GLU QG 203 yes 80.0 96.7 0.617 0.639 0.021 10 0 no 0.189 0 0
1 102 ASP QB 205 yes 90.0 99.7 3.193 3.203 0.010 10 2 no 0.074 0 0
1 103 LEU QB 94 yes 100.0 99.8 4.245 4.253 0.008 32 12 no 0.058 0 0
1 103 LEU QD 14 no 100.0 98.8 50.005 50.613 0.608 66 30 no 0.095 0 0
1 104 VAL QG 86 no 100.0 99.9 16.165 16.188 0.023 34 8 no 0.060 0 0
1 105 ASP QB 171 no 80.0 100.0 0.001 0.001 0.000 16 0 no 0.000 0 0
1 107 CYS QB 124 yes 100.0 98.0 0.485 0.495 0.010 26 6 no 0.065 0 0
1 109 PHE QB 172 yes 100.0 58.4 0.132 0.226 0.094 16 4 no 0.143 0 0
1 109 PHE QD 126 no 100.0 99.9 29.459 29.482 0.023 26 10 no 0.035 0 0
1 109 PHE QE 177 no 100.0 100.0 21.170 21.170 0.001 16 10 no 0.050 0 0
1 110 LEU QB 54 yes 100.0 100.0 2.381 2.381 0.000 42 14 no 0.000 0 0
1 110 LEU QD 2 no 100.0 98.0 71.149 72.598 1.448 122 54 no 0.293 0 0
1 111 HIS QB 93 no 100.0 100.0 4.623 4.624 0.001 32 12 no 0.070 0 0
1 112 ILE QG 38 no 100.0 55.3 0.071 0.129 0.058 46 2 no 0.198 0 0
1 113 LYS QB 160 yes 100.0 86.6 3.561 4.111 0.550 18 4 no 0.055 0 0
1 113 LYS QE 207 yes 100.0 95.4 1.141 1.195 0.054 10 6 no 0.213 0 0
1 113 LYS QG 165 yes 90.0 75.3 1.002 1.331 0.329 18 6 no 0.213 0 0
1 115 GLY QA 10 yes 100.0 80.4 6.228 7.742 1.514 80 44 yes 1.086 8 14
1 116 GLU QB 39 yes 100.0 99.9 10.070 10.083 0.013 46 12 no 0.137 0 0
1 116 GLU QG 136 yes 100.0 73.7 6.498 8.822 2.324 24 12 no 0.137 0 0
1 117 TRP QB 18 yes 100.0 75.2 5.037 6.698 1.662 58 14 no 0.293 0 0
1 118 LYS QB 58 yes 100.0 99.2 0.136 0.137 0.001 42 18 no 0.066 0 0
1 118 LYS QD 213 yes 100.0 100.0 2.823 2.823 0.000 6 2 no 0.000 0 0
1 118 LYS QE 170 yes 100.0 99.8 1.829 1.833 0.003 18 14 no 0.066 0 0
1 118 LYS QG 74 no 70.0 29.6 0.028 0.095 0.067 38 18 no 0.276 0 0
1 119 LYS QB 110 yes 100.0 100.0 0.510 0.510 0.000 30 14 no 0.056 0 0
1 119 LYS QD 156 yes 100.0 99.7 4.885 4.899 0.014 20 12 no 0.084 0 0
1 119 LYS QE 142 yes 100.0 99.9 1.641 1.643 0.002 22 10 no 0.044 0 0
1 119 LYS QG 62 yes 100.0 100.0 4.049 4.049 0.000 40 8 no 0.025 0 0
1 120 GLY QA 117 yes 100.0 100.0 1.204 1.204 0.000 28 10 no 0.000 0 0
1 121 ASN QB 197 yes 100.0 100.0 6.033 6.035 0.002 12 6 no 0.052 0 0
1 121 ASN QD 27 no 100.0 91.8 6.524 7.103 0.580 52 26 no 0.059 0 0
1 122 CYS QB 63 yes 100.0 99.9 0.136 0.136 0.000 40 14 no 0.019 0 0
1 123 GLU QB 106 yes 100.0 99.9 1.897 1.899 0.002 30 12 no 0.039 0 0
1 123 GLU QG 166 yes 100.0 97.7 4.311 4.411 0.099 18 8 no 0.000 0 0
1 124 VAL QG 79 no 100.0 99.9 22.258 22.274 0.016 36 8 no 0.077 0 0
1 125 SER QB 193 yes 100.0 99.1 2.635 2.658 0.023 12 2 no 0.102 0 0
1 126 SER QB 204 yes 100.0 99.7 3.745 3.756 0.012 10 2 no 0.081 0 0
1 127 VAL QG 104 no 100.0 96.8 29.290 30.256 0.966 30 10 no 0.046 0 0
1 128 GLU QB 159 yes 100.0 99.8 6.489 6.501 0.011 18 0 no 0.112 0 0
1 128 GLU QG 181 yes 100.0 99.8 4.661 4.669 0.008 14 2 no 0.078 0 0
1 129 GLY QA 35 yes 100.0 100.0 2.434 2.435 0.001 48 20 no 0.038 0 0
1 131 LEU QB 34 yes 100.0 99.3 3.666 3.693 0.027 48 12 no 0.124 0 0
1 131 LEU QD 7 no 100.0 72.8 21.601 29.686 8.085 94 34 no 0.218 0 0
1 132 CYS QB 13 yes 100.0 87.6 9.193 10.499 1.305 66 16 no 0.249 0 0
1 133 LYS QB 33 yes 100.0 100.0 7.500 7.503 0.002 48 12 no 0.054 0 0
1 133 LYS QD 169 no 100.0 100.0 0.069 0.069 0.000 18 10 no 0.000 0 0
1 133 LYS QE 190 yes 100.0 99.8 7.243 7.261 0.017 14 12 no 0.082 0 0
1 133 LYS QG 26 yes 100.0 99.9 7.178 7.182 0.004 52 24 no 0.122 0 0
1 136 ILE QG 40 no 40.0 22.0 0.173 0.788 0.614 46 18 no 0.415 0 0
1 137 PRO QB 158 no 70.0 79.7 0.158 0.198 0.040 20 14 no 0.609 0 2
1 137 PRO QD 55 no 100.0 97.8 0.260 0.266 0.006 42 16 no 0.150 0 0
1 137 PRO QG 201 no 60.0 98.4 0.014 0.014 0.000 12 8 no 0.152 0 0
1 138 TYR QB 186 yes 100.0 100.0 1.472 1.472 0.000 14 6 no 0.010 0 0
1 138 TYR QD 164 no 100.0 98.4 16.058 16.321 0.263 18 6 no 0.105 0 0
1 138 TYR QE 206 no 100.0 99.8 24.333 24.374 0.041 10 4 no 0.152 0 0
1 139 LYS QB 184 yes 100.0 100.0 3.717 3.718 0.001 14 4 no 0.056 0 0
1 139 LYS QG 196 no 40.0 95.5 0.114 0.120 0.005 12 6 no 0.453 0 0
1 140 ARG QB 185 no 100.0 87.5 1.312 1.499 0.187 14 6 no 0.609 0 2
1 140 ARG QD 217 no 80.0 86.3 0.005 0.006 0.001 6 4 no 0.126 0 0
1 140 ARG QG 216 no 100.0 99.5 0.607 0.610 0.003 6 4 no 0.110 0 0
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