NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513963 |
2ldu   |
17683 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 180
_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 0.350
_Stereo_assign_list.Total_e_high_states 265.056
_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 10 HIS QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 14 PRO QD 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.082 0 0
1 16 ASN QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QD 87 no 100.0 98.9 1.476 1.492 0.016 10 2 no 0.379 0 0
1 17 VAL QG 10 no 100.0 100.0 15.083 15.087 0.004 44 23 no 0.123 0 0
1 18 PRO QB 40 no 55.0 99.9 0.176 0.176 0.000 16 6 no 0.061 0 0
1 18 PRO QD 43 no 65.0 98.8 0.340 0.344 0.004 16 10 no 0.160 0 0
1 18 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 20 PHE QB 38 no 90.0 100.0 0.285 0.285 0.000 16 5 no 0.000 0 0
1 21 LEU QB 29 no 85.0 99.5 0.806 0.810 0.004 19 12 no 0.180 0 0
1 21 LEU QD 8 no 100.0 100.0 15.072 15.073 0.001 46 20 no 0.116 0 0
1 23 LYS QB 26 no 100.0 100.0 2.235 2.235 0.000 20 7 no 0.000 0 0
1 23 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 LYS QE 108 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.115 0 0
1 23 LYS QG 82 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.093 0 0
1 24 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 LEU QD 9 no 100.0 100.0 2.652 2.652 0.000 44 8 no 0.047 0 0
1 25 TRP QB 107 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.067 0 0
1 27 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 27 LEU QD 6 no 100.0 100.0 6.331 6.332 0.001 47 10 no 0.098 0 0
1 28 VAL QG 12 no 100.0 100.0 6.514 6.514 0.000 38 8 no 0.009 0 0
1 29 SER QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 30 ASP QB 53 no 100.0 99.7 0.204 0.205 0.001 14 3 no 0.079 0 0
1 31 PRO QB 130 no 100.0 100.0 0.752 0.752 0.000 6 0 no 0.000 0 0
1 31 PRO QD 106 no 100.0 100.0 0.076 0.076 0.000 8 2 no 0.000 0 0
1 31 PRO QG 155 no 100.0 100.0 0.393 0.393 0.000 4 0 no 0.000 0 0
1 32 ASP QB 129 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0
1 34 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.064 0 0
1 36 LEU QB 22 no 100.0 100.0 1.038 1.038 0.000 21 8 no 0.000 0 0
1 36 LEU QD 5 no 100.0 99.7 3.482 3.492 0.011 48 28 no 0.197 0 0
1 37 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 39 TRP QB 99 no 25.0 100.0 0.026 0.026 0.000 9 4 no 0.000 0 0
1 40 SER QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 44 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASN QD 163 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 PHE QB 56 no 85.0 100.0 0.061 0.061 0.000 14 5 no 0.000 0 0
1 47 HIS QB 127 no 100.0 100.0 0.130 0.130 0.000 6 0 no 0.000 0 0
1 48 VAL QG 2 no 100.0 100.0 24.365 24.366 0.001 51 11 no 0.077 0 0
1 49 PHE QB 78 no 65.0 98.9 0.273 0.276 0.003 11 6 no 0.153 0 0
1 50 ASP QB 42 no 90.0 95.4 0.166 0.174 0.008 16 9 no 0.197 0 0
1 51 GLN QB 61 no 95.0 100.0 0.861 0.861 0.000 14 9 no 0.060 0 0
1 51 GLN QE 60 no 80.0 99.8 0.273 0.274 0.001 14 7 no 0.077 0 0
1 51 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.016 0 0
1 52 GLY QA 140 no 15.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 53 GLN QB 101 no 100.0 99.0 0.405 0.409 0.004 9 6 no 0.200 0 0
1 53 GLN QE 18 no 100.0 99.7 1.931 1.936 0.005 25 22 no 0.154 0 0
1 53 GLN QG 31 no 100.0 100.0 0.313 0.313 0.000 18 12 no 0.000 0 0
1 54 PHE QB 49 no 50.0 100.0 0.014 0.014 0.000 15 9 no 0.000 0 0
1 56 LYS QB 46 no 100.0 99.3 1.045 1.053 0.008 15 6 no 0.214 0 0
1 56 LYS QD 32 no 100.0 99.2 1.538 1.551 0.013 18 13 no 0.212 0 0
1 56 LYS QE 162 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.239 0 0
1 56 LYS QG 41 no 100.0 99.4 1.053 1.059 0.006 16 7 no 0.200 0 0
1 57 GLU QB 48 no 100.0 99.6 0.656 0.659 0.003 15 7 no 0.154 0 0
1 57 GLU QG 16 no 100.0 99.7 2.668 2.676 0.008 31 18 no 0.239 0 0
1 58 VAL QG 7 no 100.0 100.0 19.543 19.547 0.004 47 17 no 0.127 0 0
1 59 LEU QB 17 no 100.0 99.8 1.085 1.087 0.002 26 10 no 0.102 0 0
1 59 LEU QD 1 no 100.0 100.0 11.773 11.773 0.000 54 16 no 0.000 0 0
1 60 PRO QB 114 no 100.0 100.0 1.830 1.830 0.000 8 4 no 0.058 0 0
1 60 PRO QD 20 no 100.0 100.0 0.884 0.884 0.000 23 10 no 0.000 0 0
1 60 PRO QG 63 no 100.0 99.5 4.851 4.877 0.026 13 3 no 0.269 0 0
1 61 LYS QB 19 no 100.0 100.0 2.535 2.536 0.001 24 8 no 0.075 0 0
1 61 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 61 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 62 TYR QB 24 no 100.0 100.0 0.541 0.541 0.000 21 10 no 0.007 0 0
1 63 PHE QB 138 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QE 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 HIS QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 51 no 95.0 98.7 1.956 1.983 0.026 15 12 no 0.269 0 0
1 66 ASN QD 100 no 25.0 100.0 0.870 0.870 0.000 9 6 no 0.032 0 0
1 67 ASN QB 112 no 95.0 99.9 1.449 1.450 0.001 8 3 no 0.139 0 0
1 67 ASN QD 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QB 83 no 100.0 76.2 0.170 0.223 0.053 10 1 no 0.313 0 0
1 68 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 SER QB 66 no 100.0 100.0 0.688 0.688 0.000 12 2 no 0.055 0 0
1 71 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 72 VAL QG 4 no 100.0 100.0 17.305 17.307 0.001 48 15 no 0.096 0 0
1 73 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 ARG QG 76 no 90.0 100.0 0.032 0.032 0.000 11 3 no 0.000 0 0
1 74 GLN QB 45 no 100.0 99.7 0.015 0.015 0.000 15 3 no 0.026 0 0
1 74 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QG 52 no 100.0 97.5 0.084 0.086 0.002 14 1 no 0.141 0 0
1 75 LEU QB 21 no 70.0 100.0 0.066 0.066 0.000 23 11 no 0.000 0 0
1 75 LEU QD 3 no 100.0 99.9 6.738 6.746 0.008 49 19 no 0.212 0 0
1 76 ASN QB 111 no 100.0 100.0 0.105 0.105 0.000 8 3 no 0.000 0 0
1 76 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 77 MET QB 55 no 100.0 100.0 2.511 2.512 0.001 14 4 no 0.078 0 0
1 77 MET QG 28 no 100.0 100.0 1.192 1.192 0.000 19 7 no 0.000 0 0
1 78 TYR QB 37 no 100.0 100.0 0.364 0.364 0.000 16 3 no 0.000 0 0
1 79 GLY QA 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PHE QB 30 no 100.0 100.0 0.967 0.968 0.000 18 10 no 0.021 0 0
1 81 ARG QB 70 no 60.0 99.8 0.099 0.099 0.000 12 4 no 0.067 0 0
1 81 ARG QD 89 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.164 0 0
1 81 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 82 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LYS QE 88 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.217 0 0
1 82 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 15 no 100.0 100.0 17.394 17.394 0.000 32 14 no 0.049 0 0
1 84 VAL QG 81 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.097 0 0
1 85 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLU QB 98 no 100.0 98.8 0.407 0.411 0.005 9 1 no 0.195 0 0
1 87 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLN QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLY QA 169 no 100.0 99.5 0.094 0.094 0.000 2 0 no 0.068 0 0
1 91 LEU QB 77 no 100.0 97.7 0.059 0.061 0.001 11 4 no 0.123 0 0
1 91 LEU QD 34 no 100.0 99.9 3.753 3.756 0.003 17 7 no 0.143 0 0
1 92 VAL QG 180 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.337 0 0
1 93 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 93 LYS QE 161 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 94 PRO QB 110 no 100.0 99.9 1.214 1.215 0.001 8 3 no 0.080 0 0
1 94 PRO QD 73 no 10.0 75.0 0.023 0.030 0.008 11 2 no 0.337 0 0
1 94 PRO QG 131 no 100.0 96.8 0.653 0.675 0.021 6 1 no 0.279 0 0
1 95 GLU QB 124 no 100.0 100.0 0.011 0.011 0.000 6 0 no 0.000 0 0
1 95 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 ARG QB 27 no 100.0 99.6 0.943 0.946 0.003 19 4 no 0.169 0 0
1 96 ARG QD 69 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.116 0 0
1 96 ARG QG 68 no 95.0 99.5 0.646 0.649 0.003 12 4 no 0.162 0 0
1 97 ASP QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 100 GLU QB 75 no 90.0 100.0 0.180 0.180 0.000 11 3 no 0.028 0 0
1 100 GLU QG 62 no 95.0 100.0 0.194 0.194 0.000 13 2 no 0.000 0 0
1 101 PHE QB 74 no 65.0 99.9 0.038 0.038 0.000 11 3 no 0.021 0 0
1 102 GLN QB 57 no 80.0 100.0 0.133 0.133 0.000 14 6 no 0.000 0 0
1 102 GLN QE 50 no 100.0 99.6 0.615 0.617 0.002 15 11 no 0.164 0 0
1 102 GLN QG 47 no 15.0 100.0 0.001 0.001 0.000 15 7 no 0.000 0 0
1 103 HIS QB 94 no 100.0 100.0 0.570 0.570 0.000 10 5 no 0.042 0 0
1 104 PRO QB 167 no 100.0 100.0 0.408 0.408 0.000 2 0 no 0.024 0 0
1 104 PRO QD 105 no 100.0 100.0 3.794 3.796 0.002 8 2 no 0.087 0 0
1 104 PRO QG 122 no 100.0 99.9 2.383 2.385 0.002 6 0 no 0.091 0 0
1 105 CYS QB 59 no 5.0 98.5 0.027 0.028 0.000 14 7 no 0.079 0 0
1 106 PHE QB 39 no 100.0 99.9 0.779 0.780 0.001 16 6 no 0.071 0 0
1 107 LEU QB 25 no 70.0 97.9 0.127 0.130 0.003 21 12 no 0.129 0 0
1 107 LEU QD 14 no 100.0 100.0 28.524 28.534 0.010 35 13 no 0.150 0 0
1 108 ARG QB 160 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 GLN QB 96 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.101 0 0
1 110 GLN QE 135 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.150 0 0
1 110 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.074 0 0
1 111 GLU QG 132 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.135 0 0
1 112 GLN QB 65 no 100.0 100.0 0.564 0.565 0.000 12 1 no 0.034 0 0
1 112 GLN QE 95 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.134 0 0
1 112 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.068 0 0
1 113 LEU QB 23 no 100.0 100.0 0.259 0.259 0.000 21 10 no 0.018 0 0
1 113 LEU QD 13 no 100.0 100.0 15.025 15.027 0.001 38 21 no 0.134 0 0
1 114 LEU QB 44 no 100.0 100.0 0.512 0.512 0.000 16 12 no 0.000 0 0
1 114 LEU QD 11 no 100.0 100.0 13.248 13.249 0.001 41 18 no 0.116 0 0
1 115 GLU QB 64 no 100.0 99.7 0.565 0.566 0.002 13 7 no 0.123 0 0
1 115 GLU QG 36 no 100.0 99.7 0.881 0.883 0.002 17 8 no 0.123 0 0
1 116 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 116 ASN QD 35 no 100.0 99.9 0.314 0.314 0.000 17 8 no 0.045 0 0
1 117 ILE QG 54 no 75.0 100.0 0.004 0.004 0.000 14 4 no 0.000 0 0
1 118 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LYS QD 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QE 121 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.186 0 0
1 118 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ARG QB 33 no 45.0 95.8 0.010 0.010 0.000 17 4 no 0.079 0 0
1 119 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 119 ARG QG 79 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 120 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LYS QE 159 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 120 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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