NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
542179 |
2lta   |
18465 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lta
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_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 0.197
_Stereo_assign_list.Total_e_high_states 113.846
_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 3 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LYS QD 46 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.145 0 0
1 4 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.065 0 0
1 4 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.097 0 0
1 5 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 6 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.060 0 0
1 7 VAL QG 14 no 100.0 100.0 3.027 3.028 0.001 27 3 no 0.128 0 0
1 8 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 10 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 12 ASP QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 LEU QD 9 no 100.0 99.8 11.752 11.780 0.028 38 8 no 0.265 0 0
1 17 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 GLU QG 107 no 0.0 0.0 0.000 0.006 0.006 6 2 no 0.237 0 0
1 18 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 57 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.143 0 0
1 19 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 19 LEU QD 5 no 100.0 99.9 13.676 13.687 0.011 41 8 no 0.194 0 0
1 21 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 21 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 22 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 22 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 LYS QB 38 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.152 0 0
1 24 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 LYS QE 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 24 no 100.0 0.0 0.000 0.012 0.012 12 4 no 0.230 0 0
1 28 LEU QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 12 no 100.0 99.7 5.383 5.402 0.019 32 6 no 0.230 0 0
1 29 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.070 0 0
1 29 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 30 VAL QG 11 no 100.0 100.0 13.318 13.320 0.001 35 2 no 0.072 0 0
1 31 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 32 ILE QG 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.031 0 0
1 33 LEU QD 2 no 100.0 100.0 4.621 4.621 0.000 55 14 no 0.049 0 0
1 34 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LEU QD 13 no 100.0 99.9 6.908 6.918 0.010 31 4 no 0.232 0 0
1 35 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.051 0 0
1 35 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 35 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.051 0 0
1 35 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.102 0 0
1 36 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.024 0 0
1 37 LYS QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 143 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.133 0 0
1 37 LYS QE 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QD 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QE 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.024 0 0
1 42 LEU QD 10 no 95.0 99.8 1.085 1.086 0.002 38 14 no 0.113 0 0
1 43 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 44 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 45 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 45 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
1 45 LYS QE 179 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QE 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 47 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 48 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 43 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.140 0 0
1 49 LEU QD 4 no 100.0 99.9 1.946 1.949 0.003 42 14 no 0.128 0 0
1 50 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LYS QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 GLN QE 149 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.158 0 0
1 52 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 8 no 100.0 100.0 9.310 9.313 0.003 39 9 no 0.140 0 0
1 57 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.081 0 0
1 58 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 LYS QG 52 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.102 0 0
1 59 VAL QG 1 no 100.0 100.0 18.316 18.320 0.004 65 18 no 0.104 0 0
1 60 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 63 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.170 0 0
1 65 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.083 0 0
1 66 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.076 0 0
1 67 LYS QE 73 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.170 0 0
1 67 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.144 0 0
1 72 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 73 LYS QE 40 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.113 0 0
1 73 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 74 LYS QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 75 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 76 ARG QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 76 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 77 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 77 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.028 0 0
1 79 LEU QD 6 no 100.0 99.9 6.496 6.500 0.004 41 10 no 0.118 0 0
1 80 GLU QG 20 no 0.0 0.0 0.000 0.001 0.001 14 8 no 0.117 0 0
1 81 VAL QG 15 no 100.0 100.0 4.183 4.183 0.000 24 2 no 0.026 0 0
1 82 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 83 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 83 LYS QE 68 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 83 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 3 no 100.0 99.8 5.269 5.280 0.010 54 10 no 0.215 0 0
1 86 ASP QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 147 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.185 0 0
1 87 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 88 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.012 0 0
1 89 GLN QE 26 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.118 0 0
1 89 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 91 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QE 111 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.169 0 0
1 91 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 LEU QD 16 no 100.0 99.9 5.748 5.751 0.003 24 6 no 0.230 0 0
1 95 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 96 ASP QB 59 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.165 0 0
1 97 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 LEU QD 7 no 100.0 98.8 2.611 2.642 0.031 41 16 no 0.231 0 0
1 98 LYS QD 81 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.462 0 0
1 98 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 103 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 104 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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