NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556093 |
2lq8   |
18298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 200
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 11.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.102
_Stereo_assign_list.Total_e_high_states 83.765
_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 5 LYS QB 44 no 100.0 99.9 0.843 0.844 0.001 8 2 no 0.031 0 0
1 5 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QD 197 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 7 TRP QB 33 no 65.0 95.7 0.236 0.246 0.011 9 1 yes 1.506 1 6
1 8 TYR QB 38 no 100.0 100.0 1.116 1.116 0.000 8 0 no 0.009 0 0
1 9 ILE QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 4 yes 95.0 86.2 2.078 2.411 0.334 20 5 yes 1.618 2 6
1 11 LEU QB 43 no 10.0 2.0 0.001 0.061 0.060 8 2 no 0.612 0 1
1 11 LEU QD 17 no 100.0 99.1 3.691 3.725 0.034 12 2 no 0.197 0 0
1 13 MET QB 174 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 15 GLY QA 117 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 35 no 100.0 99.8 0.001 0.001 0.000 9 3 no 0.005 0 0
1 17 GLU QB 196 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 72 yes 95.0 99.9 0.339 0.339 0.000 6 0 no 0.064 0 0
1 20 VAL QG 6 no 75.0 81.6 0.020 0.024 0.004 17 7 no 0.179 0 0
1 21 LYS QB 106 no 100.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 21 LYS QD 173 no 85.0 100.0 0.031 0.031 0.000 2 1 no 0.000 0 0
1 21 LYS QE 90 no 100.0 100.0 0.505 0.505 0.000 5 0 no 0.000 0 0
1 21 LYS QG 97 no 100.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 22 GLU QB 140 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 22 GLU QG 139 yes 100.0 100.0 0.269 0.269 0.000 3 1 no 0.007 0 0
1 23 ASN QB 22 no 70.0 98.2 2.312 2.354 0.042 11 5 no 0.466 0 0
1 24 ILE QG 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLU QB 103 no 60.0 17.3 0.000 0.001 0.001 5 2 no 0.035 0 0
1 25 GLU QG 102 no 50.0 4.0 0.000 0.001 0.001 5 2 no 0.033 0 0
1 26 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 27 LYS QD 122 no 25.0 99.4 0.066 0.066 0.000 4 3 no 0.039 0 0
1 27 LYS QE 121 no 60.0 57.9 0.017 0.029 0.012 4 3 no 0.382 0 0
1 27 LYS QG 172 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 VAL QG 89 no 55.0 99.8 0.007 0.007 0.000 5 0 no 0.011 0 0
1 29 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 GLY QA 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ILE QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QB 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 55 no 70.0 71.4 0.328 0.459 0.131 7 0 no 0.974 0 3
1 37 VAL QG 101 no 70.0 81.1 3.835 4.727 0.892 5 2 yes 1.674 6 9
1 38 GLY QA 63 no 100.0 100.0 1.316 1.316 0.000 7 3 no 0.013 0 0
1 39 ARG QD 62 no 100.0 93.8 0.906 0.966 0.060 7 2 no 0.000 0 0
1 40 ILE QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 54 no 50.0 56.1 0.311 0.555 0.244 7 0 yes 1.526 3 10
1 42 ILE QG 114 no 55.0 100.0 0.100 0.100 0.000 4 0 no 0.004 0 0
1 43 PRO QB 163 no 100.0 100.0 2.670 2.670 0.001 2 0 no 0.033 0 0
1 43 PRO QG 71 no 65.0 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0
1 44 ILE QG 113 no 50.0 30.0 0.019 0.063 0.044 4 0 no 0.688 0 2
1 45 ARG QB 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QD 162 no 100.0 100.0 0.509 0.509 0.000 2 0 no 0.010 0 0
1 55 LEU QB 53 no 55.0 76.5 1.209 1.580 0.372 7 0 yes 1.115 2 12
1 55 LEU QD 161 no 20.0 54.0 0.088 0.163 0.075 2 0 no 0.801 0 3
1 56 PHE QB 13 no 100.0 0.0 0.000 0.001 0.001 13 4 no 0.033 0 0
1 57 PRO QB 36 no 70.0 78.8 0.013 0.017 0.004 9 4 no 0.070 0 0
1 57 PRO QD 31 no 100.0 73.2 0.010 0.014 0.004 10 4 no 0.070 0 0
1 58 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 60 VAL QG 69 no 90.0 91.8 0.620 0.676 0.055 6 0 no 0.840 0 2
1 61 PHE QB 7 no 100.0 100.0 0.084 0.084 0.000 15 0 no 0.593 0 1
1 62 VAL QG 144 no 80.0 41.7 0.028 0.067 0.039 3 2 no 0.710 0 1
1 63 GLU QB 5 yes 80.0 92.0 3.390 3.685 0.296 17 7 yes 1.192 3 5
1 63 GLU QG 49 no 15.0 87.7 0.003 0.003 0.000 8 4 no 0.000 0 0
1 64 MET QG 58 no 100.0 100.0 0.088 0.088 0.000 7 1 no 0.710 0 2
1 65 ILE QG 160 yes 100.0 100.0 0.233 0.233 0.000 2 0 no 0.000 0 0
1 66 MET QB 68 yes 75.0 77.4 0.138 0.179 0.040 6 0 no 0.618 0 2
1 67 ASN QB 132 no 15.0 79.4 0.001 0.002 0.000 3 0 no 0.036 0 0
1 69 GLU QB 159 no 75.0 70.0 0.001 0.001 0.000 2 0 no 0.034 0 0
1 69 GLU QG 191 no 90.0 64.3 0.000 0.000 0.000 1 0 no 0.036 0 0
1 71 TYR QB 88 no 100.0 99.9 0.063 0.063 0.000 5 0 no 0.622 0 3
1 72 ASN QB 52 no 10.0 0.2 0.000 0.000 0.000 7 0 no 0.029 0 0
1 74 VAL QG 16 no 80.0 32.3 0.076 0.235 0.159 12 2 no 0.308 0 0
1 75 ARG QB 158 no 75.0 100.0 0.050 0.050 0.000 2 0 no 0.004 0 0
1 75 ARG QD 138 no 85.0 81.0 0.292 0.360 0.068 3 1 yes 1.158 1 1
1 76 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 77 VAL QG 21 no 65.0 52.4 0.474 0.905 0.431 11 5 yes 1.023 1 26
1 78 PRO QB 87 no 80.0 100.0 0.275 0.275 0.000 5 0 no 0.000 0 0
1 78 PRO QD 48 no 100.0 100.0 0.725 0.725 0.000 8 4 no 0.020 0 0
1 78 PRO QG 105 no 55.0 99.9 0.695 0.695 0.001 5 3 no 0.097 0 0
1 79 TYR QB 42 no 100.0 100.0 0.031 0.031 0.000 8 2 no 0.012 0 0
1 80 VAL QG 190 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 GLY QA 96 no 30.0 100.0 0.015 0.015 0.000 5 1 no 0.000 0 0
1 83 PHE QB 24 no 45.0 99.8 0.262 0.263 0.000 10 1 no 0.030 0 0
1 84 VAL QG 51 no 100.0 96.9 0.000 0.000 0.000 7 0 no 0.076 0 0
1 85 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QB 171 no 20.0 99.9 0.002 0.002 0.000 2 1 no 0.007 0 0
1 89 GLN QG 77 no 45.0 10.1 0.082 0.813 0.731 6 2 yes 1.573 6 11
1 90 PRO QB 200 no 80.0 6.0 0.022 0.373 0.351 1 1 no 0.000 0 0
1 90 PRO QD 110 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.091 0 0
1 91 VAL QG 143 no 65.0 13.6 0.114 0.837 0.723 3 2 yes 2.445 3 4
1 92 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QD 137 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 92 PRO QG 136 no 100.0 100.0 0.007 0.007 0.000 3 1 no 0.178 0 0
1 93 VAL QG 26 no 90.0 77.4 1.186 1.533 0.347 10 2 yes 2.393 1 3
1 96 ARG QB 155 no 95.0 72.4 0.002 0.002 0.001 2 0 no 0.216 0 0
1 97 GLU QB 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 GLU QG 34 no 60.0 82.6 0.079 0.095 0.017 9 2 no 0.000 0 0
1 98 MET QB 95 yes 100.0 100.0 0.976 0.976 0.000 5 1 no 0.000 0 0
1 98 MET QG 94 no 65.0 60.4 0.145 0.241 0.095 5 1 no 0.077 0 0
1 99 ARG QB 80 no 50.0 72.4 0.002 0.003 0.001 6 4 no 0.127 0 0
1 99 ARG QD 65 no 100.0 0.0 0.000 0.001 0.001 7 4 no 0.127 0 0
1 99 ARG QG 123 no 50.0 60.5 0.000 0.000 0.000 4 4 no 0.032 0 0
1 100 PRO QB 93 no 100.0 94.3 0.040 0.042 0.002 5 1 no 0.223 0 0
1 100 PRO QD 20 no 90.0 84.4 0.085 0.100 0.016 11 3 no 0.392 0 0
1 101 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 29 no 90.0 78.9 0.008 0.010 0.002 10 3 no 0.239 0 0
1 102 LEU QD 2 no 65.0 86.1 3.233 3.756 0.522 23 6 yes 1.606 1 15
1 103 ARG QB 100 no 95.0 99.9 0.147 0.147 0.000 5 2 no 0.023 0 0
1 103 ARG QD 64 no 0.0 0.0 0.000 0.000 0.000 7 4 no 0.009 0 0
1 104 LEU QB 9 no 100.0 99.9 1.857 1.859 0.002 14 3 no 0.032 0 0
1 104 LEU QD 28 yes 100.0 100.0 0.377 0.377 0.000 10 3 no 0.000 0 0
1 106 GLY QA 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 LEU QB 76 no 100.0 92.2 0.397 0.430 0.034 6 2 no 0.000 0 0
1 107 LEU QD 32 no 55.0 78.4 0.955 1.218 0.262 9 1 yes 1.087 1 7
1 108 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 TYR QB 67 no 20.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 111 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLU QG 187 no 25.0 73.2 0.243 0.332 0.089 1 0 no 0.894 0 3
1 112 GLU QG 86 no 10.0 72.4 0.035 0.048 0.013 5 0 no 0.515 0 1
1 113 LYS QB 118 no 30.0 92.9 0.417 0.449 0.032 4 1 no 0.393 0 0
1 113 LYS QE 170 no 70.0 15.0 0.011 0.074 0.063 2 1 no 0.687 0 3
1 113 LYS QG 92 no 40.0 99.6 0.203 0.203 0.001 5 1 no 0.087 0 0
1 114 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 114 LYS QG 120 no 40.0 41.7 0.081 0.195 0.113 4 2 no 0.646 0 5
1 115 LYS QB 141 no 35.0 92.1 0.002 0.002 0.000 3 2 no 0.032 0 0
1 115 LYS QG 186 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 PRO QB 176 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 116 PRO QD 47 no 100.0 100.0 0.396 0.396 0.000 8 4 no 0.032 0 0
1 116 PRO QG 185 no 65.0 100.0 0.303 0.303 0.000 1 0 no 0.011 0 0
1 117 VAL QG 184 no 60.0 20.5 0.225 1.097 0.872 1 0 yes 1.903 7 9
1 119 VAL QG 152 yes 95.0 96.5 0.966 1.001 0.035 2 0 no 0.837 0 1
1 121 LEU QB 108 no 90.0 45.6 0.000 0.000 0.000 4 0 no 0.043 0 0
1 121 LEU QD 183 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 PHE QB 135 no 65.0 12.8 0.089 0.696 0.607 3 1 no 0.582 0 1
1 124 LYS QB 119 no 100.0 65.6 0.001 0.001 0.000 4 2 no 0.033 0 0
1 124 LYS QE 182 no 50.0 36.2 0.274 0.757 0.483 1 0 yes 1.413 5 8
1 124 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.033 0 0
1 125 VAL QG 131 no 70.0 48.1 0.056 0.117 0.061 3 0 no 0.756 0 1
1 126 GLY QA 57 no 100.0 99.9 0.255 0.256 0.000 7 1 no 0.028 0 0
1 127 ASP QB 130 no 80.0 71.4 0.000 0.000 0.000 3 0 no 0.030 0 0
1 128 MET QB 129 no 60.0 5.7 0.028 0.489 0.461 3 0 yes 1.209 7 8
1 128 MET QG 10 no 70.0 99.0 0.663 0.670 0.007 13 1 yes 1.318 6 14
1 129 VAL QG 23 no 75.0 55.2 0.286 0.519 0.232 10 1 yes 1.155 3 3
1 130 LYS QB 181 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 131 ILE QG 128 yes 90.0 98.7 0.724 0.734 0.010 3 0 no 0.336 0 0
1 132 ILE QG 66 yes 90.0 42.0 0.135 0.321 0.186 6 0 yes 1.163 2 4
1 133 SER QB 11 yes 100.0 57.4 1.068 1.863 0.795 13 2 no 0.658 0 2
1 135 PRO QB 41 no 100.0 100.0 1.575 1.575 0.000 8 2 no 0.009 0 0
1 135 PRO QD 30 yes 100.0 100.0 0.160 0.160 0.000 10 4 no 0.010 0 0
1 135 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 136 PHE QB 12 no 100.0 100.0 0.014 0.014 0.000 13 3 no 0.000 0 0
1 137 GLU QB 85 no 20.0 62.3 0.003 0.005 0.002 5 0 no 0.139 0 0
1 137 GLU QG 84 no 70.0 43.5 0.323 0.742 0.419 5 0 no 0.872 0 17
1 138 ASP QB 127 no 90.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 139 PHE QB 40 no 100.0 100.0 1.631 1.631 0.000 8 2 no 0.003 0 0
1 141 GLY QA 25 no 5.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 142 VAL QG 134 no 70.0 8.8 0.000 0.003 0.003 3 1 no 0.187 0 0
1 144 LYS QB 169 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 144 LYS QE 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 144 LYS QG 61 yes 95.0 84.4 0.743 0.880 0.137 7 2 no 0.826 0 4
1 145 GLU QB 198 no 50.0 46.8 0.016 0.034 0.018 1 1 no 0.000 0 0
1 145 GLU QG 150 no 80.0 88.7 0.038 0.042 0.005 2 0 no 0.424 0 0
1 146 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ASP QB 56 no 95.0 100.0 0.317 0.317 0.000 7 1 no 0.027 0 0
1 148 PRO QB 175 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 148 PRO QD 45 no 100.0 100.0 0.019 0.019 0.000 8 3 no 0.416 0 0
1 148 PRO QG 98 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 150 ARG QB 126 no 95.0 100.0 0.035 0.035 0.000 3 0 no 0.018 0 0
1 151 GLN QB 79 no 100.0 78.2 0.004 0.005 0.001 6 3 no 0.094 0 0
1 151 GLN QG 75 no 100.0 99.2 0.007 0.007 0.000 6 2 no 0.032 0 0
1 152 GLU QB 91 no 70.0 92.8 0.017 0.018 0.001 5 1 no 0.209 0 0
1 152 GLU QG 73 no 95.0 100.0 0.549 0.549 0.000 6 1 no 0.000 0 0
1 153 LEU QB 27 no 45.0 78.6 0.010 0.013 0.003 10 3 no 0.070 0 0
1 153 LEU QD 1 yes 85.0 85.3 0.440 0.516 0.076 23 5 yes 1.030 1 1
1 154 LYS QE 180 no 50.0 46.2 0.286 0.618 0.333 1 0 yes 1.312 4 7
1 154 LYS QG 74 yes 80.0 39.0 0.408 1.046 0.638 6 2 yes 1.438 7 12
1 155 VAL QG 78 no 50.0 56.7 1.531 2.702 1.171 6 3 yes 2.126 12 26
1 156 ASN QB 8 no 60.0 91.1 1.227 1.347 0.120 14 3 no 0.874 0 20
1 157 VAL QG 15 yes 85.0 15.4 0.156 1.014 0.858 12 2 yes 2.254 3 3
1 159 ILE QG 19 no 100.0 99.0 0.093 0.094 0.001 11 0 no 0.048 0 0
1 160 PHE QB 37 no 100.0 91.1 0.009 0.010 0.001 8 0 no 0.123 0 0
1 161 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 162 ARG QD 82 no 100.0 100.0 1.282 1.282 0.000 5 0 no 0.002 0 0
1 163 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLU QG 147 no 95.0 94.2 0.027 0.028 0.002 2 0 no 0.434 0 0
1 165 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 PRO QG 107 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 166 VAL QG 3 no 65.0 68.7 0.726 1.058 0.332 22 3 yes 1.189 3 13
1 167 VAL QG 179 no 85.0 53.1 0.005 0.009 0.004 1 0 no 0.267 0 0
1 168 LEU QB 60 yes 85.0 90.5 0.412 0.456 0.043 7 2 no 0.027 0 0
1 168 LEU QD 104 yes 75.0 58.9 0.991 1.682 0.691 5 3 yes 2.154 3 4
1 169 HIS QB 14 no 5.0 92.0 0.016 0.017 0.001 12 1 no 0.077 0 0
1 170 VAL QG 59 no 65.0 61.8 0.053 0.085 0.032 7 2 no 0.596 0 1
1 171 SER QB 125 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.020 0 0
1 172 GLU QG 46 yes 85.0 47.9 1.266 2.644 1.378 8 4 yes 1.413 3 10
1 173 VAL QG 39 yes 85.0 73.2 3.180 4.342 1.163 8 2 yes 2.391 6 12
1 174 GLU QB 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 175 LYS QB 124 yes 75.0 86.3 0.517 0.599 0.082 3 0 no 0.952 0 2
1 175 LYS QG 145 no 35.0 99.9 0.254 0.254 0.000 2 0 no 0.051 0 0
1 176 ILE QG 50 no 95.0 100.0 0.687 0.687 0.000 7 0 no 0.007 0 0
1 177 GLU QB 177 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.029 0 0
stop_
save_
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