NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651190 |
6vg7   |
30706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vg7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 183
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 21.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.852
_Stereo_assign_list.Total_e_high_states 126.781
_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 21 MET QB 103 no 75.0 83.5 0.356 0.426 0.070 11 4 no 0.834 0 2
1 21 MET QG 128 no 20.0 93.3 0.086 0.093 0.006 8 5 no 0.340 0 0
1 23 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 23 LEU QD 1 no 100.0 98.4 8.043 8.176 0.133 65 31 no 0.852 0 4
1 24 PHE QB 15 no 5.0 100.0 0.000 0.000 0.000 29 2 no 0.000 0 0
1 25 VAL QG 7 no 80.0 51.8 1.092 2.106 1.014 43 13 yes 1.774 6 9
1 26 LEU QB 38 no 60.0 2.6 0.035 1.376 1.341 21 6 yes 1.073 2 6
1 26 LEU QD 18 no 65.0 56.1 0.958 1.710 0.751 28 8 yes 1.555 8 8
1 27 ILE QG 125 yes 100.0 100.0 1.462 1.463 0.001 8 1 no 0.080 0 0
1 28 LEU QB 45 no 60.0 87.2 0.284 0.325 0.042 20 8 no 0.000 0 0
1 28 LEU QD 4 no 80.0 62.3 3.631 5.826 2.195 49 24 yes 1.553 21 33
1 29 SER QB 56 no 65.0 84.7 0.277 0.327 0.050 17 2 yes 1.178 2 6
1 30 ASN QB 48 no 100.0 100.0 0.000 0.000 0.000 19 8 no 0.030 0 0
1 30 ASN QD 130 no 65.0 98.2 0.006 0.006 0.000 8 8 no 0.030 0 0
1 31 ASP QB 29 no 85.0 100.0 0.024 0.024 0.000 23 8 no 0.013 0 0
1 32 LYS QB 119 yes 100.0 89.4 1.398 1.565 0.167 9 3 no 0.072 0 0
1 32 LYS QD 170 no 35.0 11.0 0.014 0.130 0.116 3 1 no 0.852 0 3
1 32 LYS QE 183 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LYS QG 111 no 45.0 36.6 0.040 0.108 0.068 10 2 no 0.545 0 1
1 33 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 LYS QG 165 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QB 25 no 85.0 100.0 0.229 0.229 0.000 25 6 no 0.045 0 0
1 34 LEU QD 10 no 35.0 32.5 0.606 1.867 1.260 32 12 yes 1.715 13 30
1 35 ILE QG 75 no 100.0 100.0 0.001 0.001 0.000 14 0 no 0.166 0 0
1 36 GLU QB 116 no 70.0 70.9 1.368 1.930 0.561 9 1 no 0.340 0 0
1 36 GLU QG 93 no 60.0 35.5 0.884 2.490 1.606 12 3 yes 1.981 10 11
1 37 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 37 GLU QG 62 no 65.0 40.8 0.528 1.296 0.768 16 4 yes 1.813 9 24
1 39 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 19 5 no 0.000 0 0
1 39 ARG QD 64 no 50.0 47.0 0.544 1.156 0.612 16 8 yes 1.264 2 10
1 39 ARG QG 89 no 60.0 7.2 0.041 0.567 0.526 13 5 yes 1.175 4 12
1 40 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 40 LYS QD 180 no 45.0 28.3 0.028 0.098 0.070 1 0 no 0.812 0 3
1 40 LYS QE 172 no 45.0 31.6 0.265 0.838 0.572 3 2 no 0.864 0 3
1 40 LYS QG 87 no 75.0 79.2 0.658 0.831 0.173 13 4 yes 1.206 2 3
1 41 MET QB 16 yes 100.0 65.0 0.347 0.534 0.187 29 5 no 0.121 0 0
1 41 MET QG 79 no 50.0 79.0 0.348 0.441 0.093 14 4 no 0.506 0 1
1 43 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 43 GLU QG 61 no 75.0 6.6 0.011 0.168 0.156 16 4 yes 1.052 1 4
1 44 LYS QB 76 no 60.0 94.1 1.542 1.638 0.096 14 1 no 0.921 0 2
1 44 LYS QD 160 no 70.0 11.8 0.027 0.226 0.199 4 1 yes 1.288 1 7
1 44 LYS QE 179 no 30.0 67.5 0.036 0.053 0.017 1 0 no 0.502 0 1
1 44 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 46 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 47 LEU QB 12 yes 95.0 92.2 0.438 0.475 0.037 30 6 no 0.151 0 0
1 47 LEU QD 8 no 60.0 27.5 0.357 1.298 0.942 39 12 yes 1.015 1 15
1 48 ILE QG 52 yes 100.0 100.0 2.628 2.628 0.000 18 0 no 0.026 0 0
1 49 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
1 49 LEU QD 24 no 85.0 83.1 3.338 4.018 0.681 25 6 yes 2.419 3 6
1 50 ILE QG 83 yes 95.0 84.4 0.133 0.158 0.025 13 0 no 0.686 0 1
1 52 VAL QG 6 no 70.0 77.9 3.704 4.758 1.054 44 8 yes 1.433 4 23
1 53 GLY QA 49 no 20.0 87.1 0.052 0.060 0.008 19 9 no 0.377 0 0
1 54 ASP QB 110 no 10.0 55.7 0.001 0.002 0.001 10 2 no 0.139 0 0
1 55 GLU QB 121 no 30.0 19.5 0.470 2.403 1.933 9 4 yes 2.611 8 13
1 55 GLU QG 105 no 65.0 33.4 0.494 1.480 0.985 11 7 no 0.801 0 5
1 56 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 159 no 75.0 74.7 2.364 3.163 0.799 4 1 no 0.851 0 5
1 57 GLU QB 69 no 90.0 90.9 0.686 0.755 0.069 15 5 no 0.778 0 2
1 57 GLU QG 54 yes 95.0 22.5 0.185 0.822 0.637 18 6 no 0.196 0 0
1 58 LEU QB 33 no 55.0 63.7 0.449 0.705 0.256 22 6 no 0.722 0 9
1 58 LEU QD 30 no 95.0 95.7 4.969 5.193 0.223 23 12 no 0.757 0 4
1 59 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 59 LYS QD 106 no 60.0 11.1 0.196 1.770 1.574 11 8 yes 3.339 6 13
1 59 LYS QE 122 no 5.0 36.1 0.001 0.002 0.002 9 6 no 0.162 0 0
1 59 LYS QG 35 no 95.0 99.9 0.026 0.026 0.000 22 12 no 0.722 0 1
1 60 LYS QB 136 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 60 LYS QD 169 no 65.0 69.2 0.051 0.074 0.023 3 1 no 0.614 0 3
1 60 LYS QE 138 no 35.0 23.4 0.049 0.209 0.160 6 1 no 0.928 0 5
1 60 LYS QG 85 no 80.0 80.5 2.509 3.117 0.607 13 2 yes 1.549 4 8
1 62 ILE QG 36 no 100.0 98.9 2.503 2.531 0.027 21 3 no 0.410 0 0
1 63 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QD 178 no 5.0 21.2 0.001 0.005 0.004 1 0 no 0.226 0 0
1 63 LYS QE 182 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LYS QG 143 no 65.0 31.0 0.265 0.854 0.589 6 2 yes 1.494 6 7
1 64 LYS QB 150 no 95.0 84.6 0.020 0.024 0.004 5 0 no 0.484 0 0
1 64 LYS QD 168 no 65.0 28.2 0.056 0.200 0.144 3 1 yes 1.430 2 3
1 64 LYS QE 167 no 95.0 99.1 0.015 0.015 0.000 3 1 no 0.450 0 0
1 64 LYS QG 149 no 15.0 100.0 0.005 0.005 0.000 5 0 no 0.006 0 0
1 66 ASP QB 19 no 40.0 35.8 0.250 0.699 0.449 27 1 yes 1.056 1 15
1 67 ASP QB 40 no 75.0 16.5 0.027 0.166 0.139 20 2 no 0.216 0 0
1 68 ILE QG 84 yes 100.0 100.0 0.135 0.135 0.000 13 2 no 0.000 0 0
1 70 LYS QB 164 no 60.0 5.0 0.013 0.256 0.243 3 0 no 0.965 0 7
1 70 LYS QE 161 no 35.0 79.6 0.126 0.158 0.032 4 2 no 0.788 0 1
1 70 LYS QG 142 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.080 0 0
1 71 LYS QB 118 no 30.0 61.1 0.148 0.243 0.094 9 3 no 0.653 0 1
1 71 LYS QE 175 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.106 0 0
1 71 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 72 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 72 GLN QE 71 no 100.0 99.5 0.008 0.008 0.000 15 7 no 0.272 0 0
1 72 GLN QG 58 no 65.0 79.4 0.642 0.809 0.167 17 8 yes 1.217 1 3
1 73 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 73 ASN QD 154 no 55.0 100.0 0.002 0.002 0.000 5 5 no 0.000 0 0
1 74 SER QB 108 no 70.0 58.2 0.208 0.357 0.149 10 0 yes 0.933 0 11
1 75 SER QB 163 no 15.0 66.6 0.000 0.000 0.000 3 0 no 0.029 0 0
1 76 GLU QB 77 yes 100.0 100.0 0.616 0.616 0.000 14 3 no 0.043 0 0
1 76 GLU QG 120 yes 75.0 48.5 0.546 1.125 0.580 9 4 yes 1.021 1 1
1 78 LYS QB 13 no 85.0 92.5 0.015 0.016 0.001 30 14 no 0.278 0 0
1 78 LYS QD 132 no 100.0 99.7 0.004 0.004 0.000 7 7 no 0.268 0 0
1 78 LYS QE 90 no 40.0 55.6 0.085 0.154 0.068 13 12 no 0.852 0 2
1 78 LYS QG 51 yes 95.0 99.2 1.183 1.192 0.010 19 15 no 0.340 0 0
1 79 ILE QG 107 no 5.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 80 LEU QB 26 yes 90.0 92.6 0.416 0.449 0.033 24 12 no 0.654 0 1
1 80 LEU QD 5 no 30.0 29.4 0.927 3.159 2.231 48 27 yes 2.322 23 30
1 81 ILE QG 67 no 75.0 51.5 0.500 0.970 0.471 15 3 no 0.093 0 0
1 82 LEU QB 17 no 25.0 99.0 0.011 0.012 0.000 29 12 no 0.007 0 0
1 82 LEU QD 11 no 85.0 79.1 2.785 3.521 0.736 32 16 yes 1.507 6 9
1 83 LEU QB 42 no 100.0 98.2 3.742 3.810 0.068 20 8 no 0.208 0 0
1 83 LEU QD 34 no 60.0 75.3 0.960 1.275 0.315 22 7 yes 1.372 10 15
1 84 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 84 GLU QG 92 no 90.0 20.8 0.045 0.217 0.172 12 3 no 0.192 0 0
1 85 LYS QB 66 no 45.0 13.7 0.003 0.019 0.017 16 11 no 0.529 0 1
1 85 LYS QD 177 no 80.0 99.8 0.414 0.415 0.001 1 0 no 0.066 0 0
1 85 LYS QE 181 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 LYS QG 96 no 100.0 43.8 0.085 0.195 0.109 12 8 no 0.584 0 3
1 86 PRO QB 88 yes 100.0 100.0 0.106 0.106 0.000 13 5 no 0.000 0 0
1 86 PRO QD 14 no 100.0 84.0 0.016 0.019 0.003 30 22 no 0.529 0 1
1 86 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 87 VAL QG 9 no 85.0 57.9 0.547 0.945 0.398 34 8 yes 1.483 4 7
1 88 SER QB 94 no 85.0 75.7 0.000 0.001 0.000 12 4 no 0.086 0 0
1 89 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 89 PRO QD 104 no 10.0 100.0 0.006 0.006 0.000 11 7 no 0.000 0 0
1 89 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 90 GLU QB 145 no 20.0 97.2 0.013 0.014 0.000 6 3 no 0.086 0 0
1 90 GLU QG 148 no 85.0 56.9 0.001 0.002 0.001 5 0 no 0.129 0 0
1 91 TYR QB 23 no 30.0 99.7 0.068 0.068 0.000 25 2 no 0.053 0 0
1 92 GLU QB 55 no 100.0 92.3 1.940 2.102 0.162 17 2 no 0.000 0 0
1 92 GLU QG 32 no 85.0 92.9 0.995 1.072 0.076 22 5 no 0.599 0 1
1 93 LYS QB 147 no 50.0 79.3 0.308 0.389 0.080 5 0 no 0.985 0 2
1 93 LYS QE 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QB 141 no 40.0 100.0 0.051 0.051 0.000 6 2 no 0.000 0 0
1 94 LYS QD 158 no 95.0 51.6 0.031 0.061 0.029 4 1 no 0.586 0 1
1 94 LYS QE 174 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 94 LYS QG 113 no 5.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 95 LEU QB 22 no 100.0 100.0 0.002 0.002 0.000 26 7 no 0.180 0 0
1 95 LEU QD 20 no 75.0 39.0 0.335 0.859 0.524 27 9 yes 1.883 3 7
1 96 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLN QG 37 no 60.0 5.5 0.127 2.297 2.171 21 6 yes 1.990 5 11
1 97 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LYS QD 144 no 100.0 100.0 0.005 0.005 0.000 6 3 no 0.269 0 0
1 97 LYS QE 162 no 90.0 83.7 0.011 0.013 0.002 4 3 no 0.244 0 0
1 97 LYS QG 126 no 15.0 78.9 0.026 0.033 0.007 8 2 no 0.244 0 0
1 98 TYR QB 27 no 35.0 99.4 0.027 0.028 0.000 23 0 no 0.047 0 0
1 100 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 102 GLU QB 78 yes 80.0 70.1 1.452 2.070 0.618 14 4 no 0.272 0 0
1 102 GLU QG 100 no 65.0 60.2 1.720 2.856 1.136 11 3 yes 1.964 5 7
1 103 VAL QG 2 no 95.0 85.4 2.153 2.522 0.370 53 11 yes 1.879 1 5
1 104 ARG QB 65 no 40.0 97.3 0.077 0.079 0.002 16 10 no 0.159 0 0
1 104 ARG QD 59 no 55.0 40.7 0.232 0.569 0.338 17 11 no 0.279 0 0
1 104 ARG QG 95 no 65.0 44.9 0.919 2.046 1.127 12 7 no 0.191 0 0
1 105 VAL QG 53 no 95.0 92.3 5.897 6.387 0.490 18 4 yes 2.288 1 2
1 106 ARG QB 28 no 55.0 89.8 0.137 0.152 0.015 23 8 no 0.007 0 0
1 106 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 106 ARG QG 70 no 70.0 17.2 0.104 0.606 0.501 15 6 yes 1.361 5 14
1 108 VAL QG 3 no 80.0 67.2 2.109 3.137 1.028 52 11 yes 1.860 6 22
1 110 SER QB 47 no 90.0 80.9 0.584 0.723 0.138 19 6 yes 1.001 1 4
1 111 PRO QB 91 no 90.0 42.1 0.159 0.379 0.219 12 3 yes 1.293 2 4
1 111 PRO QD 73 yes 100.0 83.6 0.357 0.427 0.070 15 9 no 0.000 0 0
1 111 PRO QG 63 no 65.0 39.6 0.060 0.151 0.091 16 5 yes 1.058 1 4
1 112 ASP QB 86 no 55.0 56.1 0.134 0.240 0.105 13 4 no 0.787 0 2
1 113 GLU QB 99 no 100.0 90.3 0.080 0.089 0.009 11 2 no 0.000 0 0
1 113 GLU QG 109 yes 90.0 74.8 0.150 0.201 0.051 10 1 no 0.787 0 2
1 115 LYS QB 140 yes 85.0 95.6 0.274 0.286 0.013 6 2 no 0.443 0 0
1 115 LYS QD 127 no 60.0 56.1 0.444 0.792 0.348 8 4 no 0.525 0 1
1 115 LYS QE 152 no 90.0 14.4 0.000 0.003 0.002 5 2 no 0.229 0 0
1 115 LYS QG 131 no 20.0 99.6 0.123 0.124 0.001 7 1 no 0.087 0 0
1 116 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 116 ARG QD 50 no 90.0 87.5 0.038 0.043 0.005 19 10 no 0.684 0 2
1 116 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 117 TRP QB 41 no 25.0 99.1 0.034 0.035 0.000 20 7 no 0.079 0 0
1 118 ILE QG 101 no 95.0 99.6 0.033 0.033 0.000 11 4 no 0.654 0 1
1 119 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 119 LYS QE 171 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 119 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 120 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 120 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 26 5 no 0.000 0 0
1 122 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.164 0 0
1 123 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 123 GLU QG 115 no 5.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 124 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 124 GLU QG 123 no 20.0 57.7 0.003 0.005 0.002 8 0 no 0.133 0 0
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save_
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