NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445851 |
2kks   |
16371 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kks
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 178
_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 0.562
_Stereo_assign_list.Total_e_high_states 54.976
_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 1 MET QB 93 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 1 MET QG 74 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0
1 2 ILE QG 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 73 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.115 0 0
1 4 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 LYS QB 140 no 5.0 0.0 0.000 0.016 0.016 4 0 no 0.296 0 0
1 6 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QB 138 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.200 0 0
1 7 LYS QG 137 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.195 0 0
1 8 GLN QB 29 no 100.0 99.4 0.270 0.271 0.002 11 2 no 0.116 0 0
1 8 GLN QE 100 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.064 0 0
1 8 GLN QG 143 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.119 0 0
1 9 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 9 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 GLU QB 91 no 100.0 0.0 0.000 0.055 0.055 6 0 no 0.245 0 0
1 10 GLU QG 136 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 11 GLU QB 90 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.201 0 0
1 11 GLU QG 135 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.377 0 0
1 12 MET QB 35 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.050 0 0
1 12 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 LEU QB 77 no 100.0 99.0 0.553 0.559 0.006 7 0 no 0.113 0 0
1 13 LEU QD 8 no 100.0 99.9 0.214 0.215 0.000 24 12 no 0.049 0 0
1 15 HIS QB 61 no 100.0 99.1 0.608 0.613 0.005 8 0 no 0.126 0 0
1 17 ARG QG 134 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.154 0 0
1 18 GLN QB 41 no 0.0 0.0 0.000 0.016 0.016 10 4 no 0.360 0 0
1 18 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 18 GLN QG 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 20 LEU QB 133 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.069 0 0
1 20 LEU QD 20 no 100.0 100.0 3.304 3.304 0.000 13 2 no 0.039 0 0
1 21 PRO QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 89 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.131 0 0
1 22 ASN QD 175 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.150 0 0
1 23 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 23 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 25 CYS QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 27 LEU QB 51 no 100.0 100.0 0.193 0.193 0.000 9 4 no 0.006 0 0
1 27 LEU QD 1 no 100.0 100.0 1.990 1.990 0.000 35 11 no 0.014 0 0
1 28 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 28 LEU QD 10 no 100.0 100.0 4.047 4.047 0.000 21 4 no 0.000 0 0
1 29 GLY QA 23 no 90.0 100.0 0.269 0.269 0.000 12 1 no 0.040 0 0
1 30 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 31 ARG QB 87 no 100.0 98.8 0.147 0.149 0.002 6 0 no 0.131 0 0
1 31 ARG QD 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 59 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.145 0 0
1 32 ARG QB 72 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.102 0 0
1 33 ASP QB 58 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 34 GLY QA 86 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.162 0 0
1 35 ASP QB 132 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 36 ASP QB 57 no 100.0 0.0 0.000 0.063 0.063 8 0 no 0.397 0 0
1 37 ARG QD 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 37 ARG QG 171 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.251 0 0
1 39 VAL QG 11 no 100.0 100.0 6.603 6.603 0.001 19 5 no 0.064 0 0
1 40 GLU QB 131 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 40 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 41 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 170 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.143 0 0
1 42 VAL QG 2 no 100.0 100.0 10.168 10.168 0.000 34 9 no 0.005 0 0
1 43 TYR QB 30 no 60.0 99.8 0.037 0.037 0.000 11 5 no 0.040 0 0
1 44 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 PRO QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 45 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.007 0 0
1 46 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.098 0 0
1 46 ASN QD 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 47 ASN QB 168 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 47 ASN QD 70 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.111 0 0
1 48 LEU QB 40 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.352 0 0
1 48 LEU QD 6 no 95.0 99.9 0.850 0.851 0.001 26 10 no 0.089 0 0
1 49 ASP QB 39 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.163 0 0
1 50 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.068 0 0
1 50 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 SER QB 103 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.163 0 0
1 52 PRO QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 53 GLU QB 107 no 95.0 97.2 0.077 0.079 0.002 5 0 no 0.121 0 0
1 54 HIS QB 128 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.164 0 0
1 55 PHE QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 56 SER QB 75 no 100.0 0.0 0.000 0.009 0.009 8 6 no 0.215 0 0
1 57 MET QB 165 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.134 0 0
1 57 MET QG 164 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.196 0 0
1 58 ASP QB 15 no 100.0 0.0 0.000 0.007 0.007 16 12 no 0.239 0 0
1 59 PRO QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 59 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 61 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 61 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.084 0 0
1 62 GLN QE 62 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.068 0 0
1 62 GLN QG 68 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.103 0 0
1 63 LEU QD 34 no 100.0 100.0 0.104 0.104 0.000 10 0 no 0.000 0 0
1 66 VAL QG 16 no 100.0 100.0 0.481 0.481 0.000 15 0 no 0.000 0 0
1 67 LYS QB 55 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.141 0 0
1 67 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 54 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.124 0 0
1 69 MET QB 50 no 100.0 98.5 0.277 0.281 0.004 9 1 no 0.163 0 0
1 71 LYS QB 85 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.113 0 0
1 72 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 TRP QB 49 no 100.0 99.9 0.333 0.334 0.000 9 1 no 0.060 0 0
1 75 VAL QG 17 no 100.0 100.0 2.443 2.443 0.000 15 3 no 0.015 0 0
1 76 MET QB 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 76 MET QG 36 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.101 0 0
1 77 LEU QD 3 no 100.0 100.0 3.388 3.388 0.000 33 6 no 0.058 0 0
1 78 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.014 0 0
1 79 ASN QB 78 no 100.0 91.0 0.079 0.087 0.008 7 2 no 0.142 0 0
1 79 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 80 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.021 0 0
1 81 HIS QB 160 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.128 0 0
1 82 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 83 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 84 PRO QB 97 no 100.0 99.9 0.121 0.121 0.000 6 2 no 0.039 0 0
1 84 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 87 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QD 83 no 100.0 99.5 0.097 0.097 0.000 6 0 no 0.072 0 0
1 89 ARG QB 102 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.102 0 0
1 90 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 90 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 91 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 94 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LYS QB 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 96 ARG QG 122 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 97 LEU QB 121 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.103 0 0
1 97 LEU QD 22 no 100.0 100.0 2.622 2.622 0.000 12 0 no 0.002 0 0
1 100 ASP QB 141 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.144 0 0
1 101 PRO QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 102 SER QB 156 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 103 LEU QB 24 no 100.0 99.8 1.845 1.849 0.003 12 2 no 0.176 0 0
1 103 LEU QD 7 no 100.0 100.0 1.698 1.699 0.001 25 6 no 0.076 0 0
1 104 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 105 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 LEU QB 19 no 100.0 70.6 0.000 0.000 0.000 14 4 no 0.023 0 0
1 106 LEU QD 9 no 100.0 100.0 1.989 1.989 0.001 22 7 no 0.063 0 0
1 107 ILE QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 109 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 110 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 112 GLU QB 120 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.228 0 0
1 113 PRO QB 153 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 113 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QB 27 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.079 0 0
1 114 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 114 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 115 LYS QB 151 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.135 0 0
1 115 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.027 0 0
1 116 PRO QB 46 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.123 0 0
1 116 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.024 0 0
1 116 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 VAL QG 31 no 100.0 100.0 0.041 0.041 0.000 10 0 no 0.000 0 0
1 118 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 119 LYS QB 118 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.158 0 0
1 120 SER QB 12 no 95.0 97.7 0.105 0.107 0.002 19 7 no 0.093 0 0
1 121 PHE QB 94 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 122 LEU QB 37 no 100.0 99.8 0.265 0.265 0.001 10 4 no 0.063 0 0
1 122 LEU QD 13 no 95.0 100.0 0.733 0.733 0.000 16 2 no 0.004 0 0
1 123 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LYS QB 48 no 100.0 99.5 0.271 0.272 0.001 9 0 no 0.086 0 0
1 124 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LYS QB 115 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.189 0 0
1 126 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 127 GLY QA 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 128 VAL QG 4 no 90.0 99.7 0.157 0.157 0.000 31 4 no 0.048 0 0
1 129 ASP QB 43 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.162 0 0
1 130 GLU QB 114 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.206 0 0
1 131 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.083 0 0
1 131 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 132 GLU QB 113 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.217 0 0
1 132 GLU QG 79 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.109 0 0
1 133 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 ILE QG 64 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0
1 135 LEU QB 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 135 LEU QD 5 no 100.0 100.0 8.035 8.037 0.001 30 6 no 0.082 0 0
1 136 LYS QB 21 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.211 0 0
1 137 GLU QB 110 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.416 0 0
1 138 GLU QB 109 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.139 0 0
1 139 LEU QB 108 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 139 LEU QD 52 no 90.0 93.9 0.003 0.003 0.000 8 0 no 0.037 0 0
1 140 GLU QG 148 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.391 0 0
stop_
save_
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