NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448491 |
2nwt   |
7362 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nwt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 206
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.418
_Stereo_assign_list.Total_e_high_states 28.432
_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 LYS QB 206 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.194 0 0
1 3 LYS QD 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 3 LYS QG 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 4 ILE QG 56 no 100.0 0.0 0.000 0.066 0.066 8 0 no 0.411 0 0
1 5 ILE QG 39 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.125 0 0
1 6 GLU QB 35 no 10.0 0.0 0.000 0.164 0.164 14 10 no 0.204 0 0
1 6 GLU QG 31 no 10.0 0.0 0.000 2.293 2.293 14 6 no 0.243 0 0
1 8 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 9 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 10 GLU QB 50 no 100.0 0.0 0.000 0.037 0.037 10 4 no 0.258 0 0
1 10 GLU QG 154 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.139 0 0
1 11 ASN QB 49 no 0.0 0.0 0.000 0.064 0.064 10 4 no 0.454 0 0
1 11 ASN QD 156 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.130 0 0
1 12 GLY QA 93 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.170 0 0
1 13 VAL QG 2 no 95.0 99.3 3.652 3.678 0.026 37 18 no 0.410 0 0
1 14 PHE QB 44 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.168 0 0
1 15 LYS QB 48 no 100.0 0.0 0.000 0.020 0.020 10 4 no 0.147 0 0
1 15 LYS QD 153 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 15 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 PRO QB 28 no 100.0 0.0 0.000 0.078 0.078 14 4 yes 1.129 1 1
1 16 PRO QD 26 no 0.0 0.0 0.000 0.011 0.011 14 2 no 0.206 0 0
1 16 PRO QG 16 no 100.0 0.0 0.000 0.003 0.003 18 6 no 0.114 0 0
1 17 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 17 LEU QD 6 yes 80.0 20.4 1.157 5.662 4.505 25 6 yes 2.038 36 63
1 18 GLN QB 62 no 0.0 0.0 0.000 0.019 0.019 8 4 no 0.325 0 0
1 18 GLN QE 97 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.208 0 0
1 18 GLN QG 43 no 100.0 0.0 0.000 0.202 0.202 10 0 yes 1.883 1 1
1 19 LYS QB 152 no 0.0 0.0 0.000 0.025 0.025 4 0 no 0.449 0 0
1 19 LYS QD 151 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.199 0 0
1 19 LYS QG 89 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.147 0 0
1 20 VAL QG 8 no 60.0 99.3 0.851 0.857 0.006 24 9 no 0.176 0 0
1 21 ASP QB 88 no 90.0 0.0 0.000 0.187 0.187 6 0 yes 1.046 2 2
1 22 LEU QB 12 no 100.0 0.0 0.000 0.040 0.040 20 12 no 0.270 0 0
1 22 LEU QD 4 no 35.0 99.9 0.713 0.713 0.001 28 9 no 0.079 0 0
1 23 LYS QB 150 no 0.0 0.0 0.000 0.027 0.027 4 0 no 0.567 0 1
1 23 LYS QD 87 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.302 0 0
1 23 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 148 no 0.0 0.0 0.000 0.051 0.051 4 0 no 0.268 0 0
1 24 GLU QG 55 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.168 0 0
1 25 GLY QA 96 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.136 0 0
1 26 GLU QB 34 no 100.0 0.0 0.000 0.012 0.012 14 8 no 0.306 0 0
1 26 GLU QG 18 no 5.0 0.0 0.000 0.071 0.071 18 10 no 0.429 0 0
1 27 ARG QB 61 no 100.0 0.0 0.000 0.087 0.087 8 4 no 0.476 0 0
1 27 ARG QD 60 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.221 0 0
1 27 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 28 VAL QG 10 no 85.0 99.8 1.373 1.376 0.002 21 4 no 0.155 0 0
1 29 LYS QB 54 no 100.0 0.0 0.000 0.035 0.035 8 0 no 0.247 0 0
1 29 LYS QD 86 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.228 0 0
1 29 LYS QG 23 no 100.0 0.0 0.000 0.009 0.009 16 8 no 0.176 0 0
1 30 ILE QG 38 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.102 0 0
1 31 LYS QB 85 no 100.0 0.0 0.000 0.071 0.071 6 0 no 0.388 0 0
1 31 LYS QD 84 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.321 0 0
1 31 LYS QG 83 no 100.0 0.0 0.000 0.043 0.043 6 0 no 0.467 0 0
1 32 LEU QB 82 no 0.0 0.0 0.000 0.018 0.018 6 0 no 0.165 0 0
1 32 LEU QD 20 no 40.0 92.8 0.229 0.247 0.018 17 0 no 0.326 0 0
1 33 GLU QB 147 no 100.0 0.0 0.000 0.060 0.060 4 0 no 0.459 0 0
1 33 GLU QG 146 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.262 0 0
1 34 LEU QB 145 no 0.0 0.0 0.000 0.021 0.021 4 0 no 0.307 0 0
1 34 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LYS QB 144 no 0.0 0.0 0.000 0.046 0.046 4 0 no 0.325 0 0
1 35 LYS QG 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 36 VAL QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 202 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.487 0 0
1 37 GLU QG 143 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.361 0 0
1 38 PRO QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 200 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.141 0 0
1 38 PRO QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 198 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.285 0 0
1 41 LEU QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 41 LEU QD 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 196 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.140 0 0
1 43 GLU QB 141 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.257 0 0
1 43 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 45 VAL QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 140 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.232 0 0
1 47 VAL QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 139 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.280 0 0
1 48 GLU QG 138 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.187 0 0
1 49 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 51 LYS QB 135 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.403 0 0
1 51 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 52 LYS QB 134 no 100.0 0.0 0.000 0.106 0.106 4 0 no 0.656 0 2
1 52 LYS QD 133 no 100.0 0.0 0.000 0.049 0.049 4 0 no 0.959 0 1
1 52 LYS QG 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 132 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.372 0 0
1 54 ARG QB 190 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.175 0 0
1 54 ARG QD 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 54 ARG QG 188 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 55 ASP QB 187 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.162 0 0
1 56 GLY QA 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TRP QB 131 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.366 0 0
1 59 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 59 MET QG 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 129 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.283 0 0
1 61 SER QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 62 LEU QB 128 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.304 0 0
1 62 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QB 127 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 63 GLU QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 HIS QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QB 181 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.110 0 0
2 3 LYS QD 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
2 3 LYS QG 179 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
2 4 ILE QG 53 no 5.0 0.0 0.000 0.071 0.071 8 0 no 0.428 0 0
2 5 ILE QG 37 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.158 0 0
2 6 GLU QB 24 no 0.0 0.0 0.000 0.016 0.016 16 12 no 0.185 0 0
2 6 GLU QG 22 no 100.0 0.0 0.000 0.014 0.014 16 8 no 0.222 0 0
2 8 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
2 9 TYR QB 29 no 100.0 0.0 0.000 0.024 0.024 14 6 no 0.538 0 1
2 10 GLU QB 47 no 90.0 0.0 0.000 0.043 0.043 10 4 no 0.287 0 0
2 10 GLU QG 126 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
2 11 ASN QB 46 no 10.0 0.0 0.000 0.073 0.073 10 4 no 0.626 0 1
2 11 ASN QD 155 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.155 0 0
2 12 GLY QA 91 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.170 0 0
2 13 VAL QG 1 no 100.0 99.6 5.118 5.137 0.019 37 18 no 0.239 0 0
2 14 PHE QB 42 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.204 0 0
2 15 LYS QB 45 no 100.0 0.0 0.000 0.030 0.030 10 4 no 0.456 0 0
2 15 LYS QD 125 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.344 0 0
2 15 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 16 PRO QB 27 no 100.0 0.0 0.000 0.113 0.113 14 4 yes 1.398 1 1
2 16 PRO QD 25 no 100.0 0.0 0.000 0.007 0.007 14 2 no 0.155 0 0
2 16 PRO QG 15 no 100.0 0.0 0.000 0.005 0.005 18 6 no 0.160 0 0
2 17 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
2 17 LEU QD 5 no 100.0 0.0 0.000 0.004 0.004 26 16 no 0.212 0 0
2 18 GLN QB 58 no 0.0 0.0 0.000 0.022 0.022 8 4 no 0.376 0 0
2 18 GLN QE 95 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.234 0 0
2 18 GLN QG 41 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.373 0 0
2 19 LYS QB 124 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.410 0 0
2 19 LYS QD 123 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.321 0 0
2 19 LYS QG 76 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.285 0 0
2 20 VAL QG 7 no 70.0 98.7 0.415 0.420 0.006 24 9 no 0.238 0 0
2 21 ASP QB 75 no 100.0 0.0 0.000 0.335 0.335 6 0 yes 1.185 4 4
2 22 LEU QB 11 no 100.0 0.0 0.000 0.036 0.036 20 12 no 0.267 0 0
2 22 LEU QD 3 no 25.0 100.0 0.039 0.039 0.000 28 9 no 0.000 0 0
2 23 LYS QB 122 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.493 0 0
2 23 LYS QD 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0
2 23 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 GLU QB 120 no 0.0 0.0 0.000 0.055 0.055 4 0 no 0.309 0 0
2 24 GLU QG 52 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.191 0 0
2 25 GLY QA 94 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.146 0 0
2 26 GLU QB 32 no 100.0 0.0 0.000 0.149 0.149 14 8 yes 1.238 2 2
2 26 GLU QG 17 no 90.0 0.0 0.000 0.050 0.050 18 10 no 0.314 0 0
2 27 ARG QB 57 no 100.0 0.0 0.000 0.089 0.089 8 4 no 0.431 0 0
2 27 ARG QD 119 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.277 0 0
2 27 ARG QG 40 no 100.0 0.0 0.000 1.367 1.367 12 6 no 0.577 0 1
2 28 VAL QG 9 no 85.0 99.9 2.077 2.079 0.003 21 4 no 0.133 0 0
2 29 LYS QB 51 no 100.0 0.0 0.000 0.032 0.032 8 0 no 0.215 0 0
2 29 LYS QD 73 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.475 0 0
2 29 LYS QG 21 no 100.0 0.0 0.000 0.015 0.015 16 8 no 0.249 0 0
2 30 ILE QG 36 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.075 0 0
2 31 LYS QB 72 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.370 0 0
2 31 LYS QD 71 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.303 0 0
2 31 LYS QG 70 no 100.0 0.0 0.000 0.041 0.041 6 0 no 0.434 0 0
2 32 LEU QB 69 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.228 0 0
2 32 LEU QD 19 no 55.0 95.5 0.391 0.410 0.019 17 0 no 0.336 0 0
2 33 GLU QB 118 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.383 0 0
2 33 GLU QG 117 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.246 0 0
2 34 LEU QB 116 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.230 0 0
2 34 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 35 LYS QB 115 no 100.0 0.0 0.000 0.048 0.048 4 0 no 0.326 0 0
2 35 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 36 VAL QG 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 GLU QB 177 no 0.0 0.0 0.000 0.040 0.040 2 0 no 0.295 0 0
2 37 GLU QG 114 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.241 0 0
2 38 PRO QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 PRO QD 175 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.189 0 0
2 38 PRO QG 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
2 40 ASP QB 173 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.295 0 0
2 41 LEU QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 42 GLY QA 171 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.142 0 0
2 43 GLU QB 112 no 0.0 0.0 0.000 0.022 0.022 4 0 no 0.239 0 0
2 43 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 PRO QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
2 45 VAL QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 SER QB 111 no 0.0 0.0 0.000 0.024 0.024 4 0 no 0.255 0 0
2 47 VAL QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QB 110 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.248 0 0
2 48 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
2 49 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 ILE QG 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
2 51 LYS QB 106 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.368 0 0
2 51 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
2 52 LYS QB 105 no 100.0 0.0 0.000 0.047 0.047 4 0 no 0.370 0 0
2 52 LYS QD 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.244 0 0
2 52 LYS QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 ILE QG 103 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.415 0 0
2 54 ARG QB 165 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.366 0 0
2 54 ARG QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
2 54 ARG QG 163 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.341 0 0
2 55 ASP QB 162 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.160 0 0
2 56 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 TRP QB 102 no 0.0 0.0 0.000 0.039 0.039 4 0 no 0.382 0 0
2 59 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
2 59 MET QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 SER QB 100 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.284 0 0
2 61 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
2 62 LEU QB 99 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.303 0 0
2 62 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 63 GLU QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.129 0 0
2 63 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 HIS QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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