NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589565 |
2mui   |
6644 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mui
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 181
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.042
_Stereo_assign_list.Total_e_high_states 98.650
_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 LYS QE 181 no 85.0 100.0 1.406 1.406 0.000 1 1 no 0.014 0 0
1 6 PRO QB 172 no 100.0 99.6 0.691 0.694 0.003 2 1 no 0.063 0 0
1 6 PRO QD 134 no 100.0 98.5 0.007 0.007 0.000 4 0 no 0.095 0 0
1 8 TYR QB 24 no 25.0 96.2 0.015 0.016 0.001 13 0 no 0.056 0 0
1 9 LEU QB 98 no 100.0 98.8 1.925 1.947 0.023 6 2 no 0.176 0 0
1 9 LEU QD 54 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.070 0 0
1 12 HIS QB 13 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.077 0 0
1 13 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 29 no 100.0 99.6 1.075 1.079 0.004 13 4 no 0.121 0 0
1 14 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.026 0 0
1 19 HIS QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 93 no 100.0 100.0 3.677 3.677 0.000 6 0 no 0.017 0 0
1 20 MET QG 147 no 80.0 99.8 0.131 0.131 0.000 3 0 no 0.061 0 0
1 22 ASP QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 PRO QG 146 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASN QB 80 no 100.0 97.1 0.302 0.311 0.009 7 2 no 0.104 0 0
1 25 PHE QB 69 no 100.0 100.0 1.348 1.348 0.000 8 2 no 0.022 0 0
1 27 GLN QB 167 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.113 0 0
1 27 GLN QE 166 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
1 27 GLN QG 132 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.048 0 0
1 29 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.044 0 0
1 32 LEU QB 28 no 100.0 100.0 1.036 1.036 0.000 13 4 no 0.018 0 0
1 32 LEU QD 1 no 100.0 98.9 0.269 0.272 0.003 32 15 no 0.101 0 0
1 33 VAL QG 5 no 100.0 98.2 2.348 2.390 0.042 20 8 no 0.182 0 0
1 34 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 34 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 HIS QB 46 no 100.0 100.0 0.014 0.014 0.000 11 4 no 0.156 0 0
1 36 ASN QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 36 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QB 22 no 100.0 98.6 1.439 1.459 0.020 14 4 no 0.132 0 0
1 41 MET QG 68 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.134 0 0
1 42 GLY QA 4 no 100.0 80.1 0.155 0.193 0.038 20 8 no 0.182 0 0
1 43 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QD 74 no 100.0 99.6 6.387 6.413 0.026 8 4 no 0.165 0 0
1 46 ASN QB 17 no 100.0 81.6 0.174 0.213 0.039 15 5 no 0.162 0 0
1 46 ASN QD 45 no 100.0 94.5 0.021 0.022 0.001 11 4 no 0.046 0 0
1 47 ARG QB 82 no 100.0 98.9 0.100 0.101 0.001 7 3 no 0.050 0 0
1 47 ARG QG 60 no 95.0 99.9 2.338 2.341 0.003 9 2 no 0.066 0 0
1 48 PRO QB 145 no 100.0 100.0 0.480 0.480 0.000 3 0 no 0.026 0 0
1 48 PRO QD 36 no 100.0 94.6 0.357 0.378 0.020 12 6 no 0.111 0 0
1 48 PRO QG 171 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.029 0 0
1 49 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 51 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LEU QD 35 no 100.0 0.0 0.000 0.012 0.012 12 4 no 0.155 0 0
1 52 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASN QD 96 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.098 0 0
1 53 LEU QB 7 no 100.0 100.0 0.022 0.022 0.000 17 2 no 0.156 0 0
1 53 LEU QD 177 no 65.0 100.0 0.598 0.598 0.000 1 0 no 0.008 0 0
1 55 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 56 VAL QG 59 no 70.0 99.5 0.568 0.570 0.003 9 1 no 0.082 0 0
1 57 LEU QB 6 no 100.0 94.3 0.608 0.644 0.036 18 6 no 0.151 0 0
1 57 LEU QD 34 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.121 0 0
1 58 GLU QB 94 no 100.0 99.5 1.180 1.185 0.005 6 1 no 0.076 0 0
1 58 GLU QG 50 no 100.0 99.5 4.750 4.775 0.024 10 0 no 0.109 0 0
1 59 GLN QB 70 no 100.0 98.9 1.904 1.926 0.022 8 3 no 0.157 0 0
1 59 GLN QG 33 no 100.0 96.9 0.837 0.864 0.027 12 3 no 0.125 0 0
1 60 LEU QB 43 no 100.0 97.1 0.944 0.972 0.028 11 2 no 0.113 0 0
1 60 LEU QD 12 no 100.0 97.7 2.151 2.202 0.051 16 4 no 0.157 0 0
1 61 LYS QB 73 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.080 0 0
1 61 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QB 162 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 62 PRO QD 11 no 100.0 55.9 0.049 0.087 0.038 16 4 no 0.170 0 0
1 62 PRO QG 144 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.058 0 0
1 63 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 66 PRO QD 79 no 100.0 100.0 2.189 2.190 0.001 7 1 no 0.055 0 0
1 67 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 110 no 100.0 100.0 0.019 0.019 0.000 5 2 no 0.113 0 0
1 69 ARG QD 160 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.047 0 0
1 69 ARG QG 173 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.072 0 0
1 70 CYS QB 19 no 90.0 91.0 0.235 0.258 0.023 14 2 no 0.158 0 0
1 71 GLN QB 27 no 100.0 99.6 0.018 0.018 0.000 13 3 no 0.177 0 0
1 71 GLN QE 58 no 100.0 100.0 0.884 0.884 0.000 9 1 no 0.031 0 0
1 72 HIS QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 41 no 85.0 41.7 0.004 0.010 0.006 11 0 no 0.116 0 0
1 76 TYR QB 57 no 90.0 99.7 0.002 0.002 0.000 9 0 no 0.007 0 0
1 77 ASN QB 23 no 100.0 100.0 3.812 3.813 0.000 14 5 no 0.048 0 0
1 77 ASN QD 143 no 100.0 100.0 1.531 1.531 0.000 3 0 no 0.023 0 0
1 78 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 PRO QD 25 no 100.0 100.0 0.031 0.031 0.000 13 2 no 0.192 0 0
1 81 VAL QG 31 no 100.0 98.9 0.088 0.089 0.001 12 2 no 0.047 0 0
1 88 VAL QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QD 51 no 100.0 97.6 0.453 0.464 0.011 10 1 no 0.134 0 0
1 91 PRO QB 176 no 100.0 100.0 0.153 0.153 0.000 1 0 no 0.019 0 0
1 91 PRO QD 21 no 100.0 100.0 0.013 0.013 0.000 14 3 no 0.113 0 0
1 91 PRO QG 180 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 92 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 94 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 95 SER QB 89 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 96 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QB 56 no 100.0 98.1 0.240 0.245 0.005 9 0 no 0.067 0 0
1 97 GLN QG 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 98 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 100 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QD 78 no 95.0 99.6 2.191 2.199 0.009 7 1 no 0.179 0 0
1 101 GLU QB 48 no 55.0 88.0 0.002 0.002 0.000 10 0 no 0.044 0 0
1 101 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 102 LEU QB 108 no 100.0 0.0 0.000 0.006 0.006 5 0 no 0.128 0 0
1 103 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 154 no 90.0 94.2 0.002 0.002 0.000 2 0 no 0.091 0 0
1 104 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 105 LEU QB 126 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 105 LEU QD 8 no 100.0 99.0 1.016 1.026 0.010 17 6 no 0.123 0 0
1 107 MET QB 135 no 100.0 100.0 0.004 0.004 0.000 4 1 no 0.144 0 0
1 107 MET QG 26 no 80.0 95.9 0.536 0.559 0.023 13 3 no 0.165 0 0
1 111 GLN QB 125 no 40.0 98.8 0.585 0.592 0.007 4 0 no 0.096 0 0
1 111 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 30 no 20.0 83.9 0.036 0.042 0.007 12 2 no 0.121 0 0
1 114 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LEU QD 77 no 55.0 98.7 0.721 0.731 0.010 7 1 no 0.157 0 0
1 115 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLY QA 76 no 100.0 100.0 0.058 0.058 0.000 7 0 no 0.156 0 0
1 122 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PRO QB 121 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.095 0 0
1 123 PRO QD 16 no 100.0 73.2 0.059 0.081 0.022 15 2 no 0.121 0 0
1 124 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 125 LYS QB 55 no 0.0 0.0 0.000 0.000 0.000 10 8 no 0.013 0 0
1 125 LYS QD 72 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.227 0 0
1 125 LYS QE 101 no 95.0 0.0 0.000 0.001 0.001 6 4 no 0.050 0 0
1 126 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QB 142 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.180 0 0
1 127 LEU QD 179 no 100.0 99.9 5.813 5.817 0.003 1 1 no 0.073 0 0
1 129 SER QB 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 LEU QB 141 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.053 0 0
1 131 GLY QA 120 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.002 0 0
1 132 TYR QB 71 no 100.0 77.0 0.119 0.155 0.036 8 4 no 0.180 0 0
1 134 GLY QA 66 no 100.0 99.4 0.854 0.860 0.005 8 1 no 0.085 0 0
1 136 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 139 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 140 LEU QD 2 no 95.0 0.0 0.000 0.003 0.003 28 16 no 0.050 0 0
1 141 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 143 GLU QB 40 no 100.0 99.4 6.335 6.372 0.037 11 0 no 0.187 0 0
1 143 GLU QG 174 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.133 0 0
1 144 LEU QB 42 no 100.0 99.9 1.214 1.215 0.001 11 2 no 0.060 0 0
1 144 LEU QD 14 no 95.0 0.0 0.000 0.024 0.024 16 6 no 0.158 0 0
1 146 ASP QB 39 no 100.0 100.0 0.021 0.021 0.000 11 0 no 0.112 0 0
1 147 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 TRP QB 105 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.057 0 0
1 150 LEU QD 116 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.119 0 0
1 155 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 156 PRO QB 138 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.008 0 0
1 156 PRO QD 32 no 100.0 97.7 0.772 0.790 0.018 12 3 no 0.099 0 0
1 156 PRO QG 106 no 100.0 84.9 0.002 0.002 0.000 5 0 no 0.043 0 0
1 159 LEU QB 20 no 100.0 100.0 0.024 0.024 0.000 14 3 no 0.166 0 0
1 159 LEU QD 3 no 100.0 99.5 4.149 4.171 0.022 21 4 no 0.141 0 0
1 160 PHE QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 ASP QB 81 no 5.0 85.3 0.088 0.103 0.015 7 3 no 0.135 0 0
1 162 LEU QB 139 no 100.0 98.2 0.836 0.851 0.015 4 4 no 0.137 0 0
1 162 LEU QD 10 no 100.0 99.4 6.993 7.035 0.042 17 14 no 0.135 0 0
1 163 PRO QD 100 no 100.0 87.5 0.015 0.017 0.002 6 4 no 0.112 0 0
1 163 PRO QG 170 no 100.0 100.0 0.030 0.030 0.000 2 1 no 0.189 0 0
1 164 PRO QB 99 no 100.0 100.0 0.024 0.024 0.000 6 4 no 0.164 0 0
1 164 PRO QD 37 no 100.0 97.9 1.768 1.806 0.038 12 7 no 0.150 0 0
1 164 PRO QG 62 no 75.0 11.0 0.005 0.041 0.036 9 6 no 0.155 0 0
1 165 GLU QG 61 no 100.0 99.6 6.478 6.507 0.029 9 3 no 0.150 0 0
1 166 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 ARG QB 44 no 100.0 97.4 0.876 0.900 0.023 11 3 no 0.162 0 0
1 167 ARG QD 115 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 168 LEU QB 38 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.046 0 0
1 168 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 169 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 174 ARG QD 47 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.112 0 0
1 174 ARG QG 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.048 0 0
1 175 LEU QB 63 no 100.0 100.0 1.402 1.402 0.000 8 0 no 0.000 0 0
1 177 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 ASN QB 95 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.049 0 0
1 179 LEU QD 18 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.070 0 0
1 181 LEU QD 52 no 100.0 100.0 5.547 5.547 0.000 10 2 no 0.005 0 0
1 182 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
stop_
save_
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