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 |
|
|
484850 |
2js5   |
15354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2js5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 194
_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 0.667
_Stereo_assign_list.Total_e_high_states 61.002
_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 SER QB 194 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.319 0 0
1 3 GLU QB 54 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.152 0 0
1 3 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0
1 4 GLY QA 40 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.114 0 0
1 6 GLU QB 154 no 100.0 99.9 0.269 0.269 0.000 4 0 no 0.027 0 0
1 6 GLU QG 100 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.179 0 0
1 7 GLU QB 153 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.243 0 0
1 7 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 16 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.243 0 0
1 8 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 9 LYS QB 99 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0
1 9 LYS QD 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 9 LYS QE 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 39 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.108 0 0
1 11 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LYS QE 28 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.090 0 0
1 11 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 12 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 12 LEU QD 12 no 100.0 99.9 0.355 0.356 0.000 17 4 no 0.035 0 0
1 13 LYS QB 98 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.114 0 0
1 13 LYS QD 190 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0
1 13 LYS QG 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 38 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.178 0 0
1 14 LYS QD 188 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.276 0 0
1 14 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 14 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LEU QB 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 15 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 44 28 no 0.090 0 0
1 16 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 16 ASN QD 158 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.076 0 0
1 18 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 18 GLN QE 163 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 22 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.016 0 0
1 23 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 26 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 30 no 100.0 100.0 0.014 0.014 0.000 11 0 no 0.000 0 0
1 27 HIS QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QD 4 no 100.0 100.0 4.955 4.956 0.001 29 8 no 0.069 0 0
1 31 GLU QB 145 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.168 0 0
1 31 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 33 LEU QB 187 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.000 0 0
1 33 LEU QD 8 no 100.0 99.8 20.304 20.340 0.036 23 4 no 0.259 0 0
1 34 PRO QG 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 36 GLY QA 162 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.069 0 0
1 37 TRP QB 102 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.194 0 0
1 38 ASN QB 185 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.241 0 0
1 39 ARG QB 143 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.180 0 0
1 39 ARG QD 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 41 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 MET QG 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 91 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.139 0 0
1 42 GLU QG 56 no 0.0 0.0 0.000 0.000 0.000 8 6 no 0.057 0 0
1 43 VAL QG 10 no 100.0 100.0 5.005 5.005 0.000 21 4 no 0.000 0 0
1 45 GLU QB 90 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.168 0 0
1 45 GLU QG 89 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 46 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LYS QD 142 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.257 0 0
1 46 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.057 0 0
1 46 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 49 GLU QB 87 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.156 0 0
1 49 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TYR QB 140 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
1 52 ARG QB 139 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.265 0 0
1 52 ARG QD 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 52 ARG QG 138 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 53 GLN QB 52 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.110 0 0
1 53 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QB 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 54 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.056 0 0
1 55 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 84 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.148 0 0
1 56 GLU QG 137 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.283 0 0
1 57 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 ARG QB 83 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.204 0 0
1 58 ARG QD 136 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.155 0 0
1 58 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LYS QD 81 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.231 0 0
1 59 LYS QE 181 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.333 0 0
1 59 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 64 LEU QB 133 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 64 LEU QD 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 79 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.237 0 0
1 65 GLU QG 132 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.162 0 0
1 66 HIS QB 131 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.157 0 0
2 2 SER QB 179 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.230 0 0
2 3 GLU QB 50 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.215 0 0
2 3 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
2 4 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.093 0 0
2 6 GLU QB 130 no 95.0 95.3 0.244 0.256 0.012 4 0 no 0.439 0 0
2 6 GLU QG 78 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.159 0 0
2 7 GLU QB 129 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.253 0 0
2 7 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 LEU QB 15 no 95.0 0.0 0.000 0.022 0.022 12 0 no 0.254 0 0
2 8 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 9 LYS QB 77 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.125 0 0
2 9 LYS QD 178 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.242 0 0
2 9 LYS QE 177 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.259 0 0
2 9 LYS QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LYS QB 35 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.133 0 0
2 11 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 11 LYS QE 27 no 100.0 0.0 0.000 0.001 0.001 12 12 no 0.108 0 0
2 11 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 12 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
2 12 LEU QD 11 no 100.0 99.9 0.310 0.311 0.000 17 4 no 0.035 0 0
2 13 LYS QB 76 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.097 0 0
2 13 LYS QD 175 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.210 0 0
2 13 LYS QG 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0
2 14 LYS QD 173 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.265 0 0
2 14 LYS QE 161 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
2 14 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 15 LEU QB 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
2 15 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 44 28 no 0.108 0 0
2 16 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.029 0 0
2 16 ASN QD 156 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.087 0 0
2 18 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 18 GLN QE 160 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
2 18 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 22 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 22 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.018 0 0
2 23 LYS QB 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
2 24 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 MET QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 26 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 LEU QD 29 no 95.0 99.8 0.015 0.015 0.000 11 0 no 0.023 0 0
2 27 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 29 LEU QD 3 no 100.0 100.0 5.007 5.008 0.002 29 8 no 0.119 0 0
2 31 GLU QB 121 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.207 0 0
2 31 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 LEU QB 172 no 100.0 100.0 0.094 0.094 0.000 2 0 no 0.000 0 0
2 33 LEU QD 7 no 100.0 99.9 19.287 19.316 0.029 23 4 no 0.242 0 0
2 34 PRO QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
2 36 GLY QA 159 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.119 0 0
2 37 TRP QB 101 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.145 0 0
2 38 ASN QB 170 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.232 0 0
2 39 ARG QB 119 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.183 0 0
2 39 ARG QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ARG QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ILE QG 155 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
2 41 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 41 MET QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 GLU QB 69 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.125 0 0
2 42 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.065 0 0
2 43 VAL QG 9 no 100.0 100.0 4.411 4.411 0.000 21 4 no 0.000 0 0
2 45 GLU QB 68 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.172 0 0
2 45 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
2 46 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 46 LYS QD 118 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.261 0 0
2 46 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.065 0 0
2 46 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 48 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
2 49 GLU QB 65 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.154 0 0
2 49 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 TYR QB 116 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.099 0 0
2 52 ARG QB 115 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.271 0 0
2 52 ARG QD 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.212 0 0
2 52 ARG QG 114 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.201 0 0
2 53 GLN QB 48 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.169 0 0
2 53 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 54 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.137 0 0
2 54 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.057 0 0
2 55 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 56 GLU QB 62 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.163 0 0
2 56 GLU QG 113 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.287 0 0
2 57 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 58 ARG QB 61 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.160 0 0
2 58 ARG QD 112 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.180 0 0
2 58 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.090 0 0
2 59 LYS QD 59 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
2 59 LYS QE 166 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.273 0 0
2 59 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 63 SER QB 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
2 64 LEU QB 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
2 64 LEU QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 GLU QB 57 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.231 0 0
2 65 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
2 66 HIS QB 107 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.353 0 0
stop_
save_
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