NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473060 |
2af2   |
6821 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2af2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 224
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 10.469
_Stereo_assign_list.Total_e_high_states 41.901
_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 70 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.154 0 0
1 8 LEU QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 8 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.000 0 0
1 9 LYS QB 179 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 9 LYS QG 69 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.107 0 0
1 11 ASP QB 178 no 53.3 89.7 0.006 0.006 0.001 4 0 no 0.098 0 0
1 12 GLY QA 124 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 13 PRO QB 222 no 96.7 91.4 1.016 1.111 0.095 2 2 no 0.787 0 4
1 13 PRO QD 94 no 26.7 38.8 0.002 0.005 0.003 7 2 no 0.080 0 0
1 13 PRO QG 134 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.065 0 0
1 14 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 15 GLN QE 24 no 26.7 94.2 0.086 0.091 0.005 16 3 no 0.281 0 0
1 15 GLN QG 177 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.208 0 0
1 16 GLY QA 68 no 56.7 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
1 17 ILE QG 133 no 66.7 99.2 1.253 1.263 0.010 5 0 no 0.143 0 0
1 19 ASN QD 122 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 21 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLN QE 8 no 100.0 99.6 1.204 1.209 0.004 25 2 no 0.156 0 0
1 23 LYS QG 175 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 24 GLU QB 38 no 3.3 0.0 0.000 0.805 0.805 12 4 yes 1.651 8 18
1 26 ASN QD 174 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
1 27 GLY QA 88 no 96.7 0.0 0.000 0.868 0.868 8 4 yes 1.065 1 1
1 28 PRO QB 28 no 86.7 99.1 0.165 0.167 0.002 14 0 no 0.082 0 0
1 29 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.008 0 0
1 30 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 31 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 TRP QB 58 no 100.0 100.0 0.036 0.036 0.000 9 0 no 0.003 0 0
1 33 GLY QA 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 37 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.102 0 0
1 36 LYS QG 87 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.090 0 0
1 37 GLY QA 72 no 100.0 78.7 0.386 0.490 0.105 8 3 no 0.787 0 4
1 38 LEU QB 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.031 0 0
1 40 GLU QB 217 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 41 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 42 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 42 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 43 HIS QB 172 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.092 0 0
1 44 GLY QA 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 HIS QB 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 216 no 33.3 99.9 0.339 0.339 0.000 2 0 no 0.075 0 0
1 57 CYS QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QB 213 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.108 0 0
1 62 PRO QD 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 HIS QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QD 224 yes 83.3 88.6 5.502 6.209 0.707 1 0 yes 3.644 2 4
1 65 ASN QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QD 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 188 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 ARG QB 169 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.128 0 0
1 70 LYS QB 56 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.167 0 0
1 71 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 73 GLY QA 120 no 96.7 94.4 1.450 1.535 0.085 6 0 yes 1.304 1 2
1 74 PRO QD 44 no 20.0 97.4 0.011 0.012 0.000 11 2 no 0.048 0 0
1 75 LYS QB 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 75 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 76 ASP QB 10 no 100.0 0.0 0.000 0.002 0.002 24 12 no 0.087 0 0
1 78 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.033 0 0
1 78 GLU QG 119 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 79 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLY QA 132 no 20.0 49.4 0.099 0.201 0.102 5 0 yes 1.067 1 4
1 84 LEU QD 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLY QA 186 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 86 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.026 0 0
1 87 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 90 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LYS QB 166 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 91 LYS QG 165 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.156 0 0
1 92 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 96 ASP QB 115 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 97 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 98 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 114 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.111 0 0
1 101 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 105 SER QB 182 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
1 106 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 108 GLY QA 113 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.237 0 0
1 109 ASP QB 112 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.188 0 0
1 110 HIS QB 163 no 83.3 100.0 0.619 0.619 0.000 4 0 no 0.050 0 0
1 111 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 112 ILE QG 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 117 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 118 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 HIS QB 42 no 90.0 99.8 0.266 0.267 0.000 11 0 no 0.065 0 0
1 122 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 124 ASP QB 185 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 126 LEU QB 32 no 100.0 98.9 0.145 0.146 0.002 13 4 no 0.087 0 0
1 126 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0
1 128 LYS QG 161 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.249 0 0
1 129 GLY QA 221 no 100.0 0.0 0.000 1.696 1.696 2 2 yes 1.045 3 16
1 131 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 131 ASN QD 15 no 100.0 0.0 0.000 0.003 0.003 20 12 no 0.104 0 0
1 132 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 132 GLU QG 109 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.141 0 0
1 133 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 134 SER QB 53 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.081 0 0
1 136 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 136 LYS QG 65 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0
1 138 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 ASN QD 21 no 96.7 53.3 1.937 3.636 1.699 18 6 yes 1.808 19 21
1 143 ARG QD 204 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 144 LEU QB 131 no 86.7 99.9 0.521 0.521 0.001 5 0 no 0.051 0 0
1 144 LEU QD 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 CYS QB 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 LYS QB 64 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.115 0 0
2 8 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
2 8 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.000 0 0
2 9 LYS QB 156 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.156 0 0
2 9 LYS QG 63 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.081 0 0
2 11 ASP QB 155 no 70.0 91.3 0.005 0.005 0.000 4 0 no 0.049 0 0
2 12 GLY QA 123 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.414 0 0
2 13 PRO QB 220 no 100.0 91.6 1.034 1.129 0.095 2 2 no 0.639 0 3
2 13 PRO QD 93 no 83.3 73.0 0.008 0.010 0.003 7 2 no 0.414 0 0
2 13 PRO QG 130 no 0.0 0.0 0.000 0.001 0.001 5 0 no 0.068 0 0
2 14 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
2 15 GLN QE 23 no 40.0 95.4 0.040 0.042 0.002 16 3 no 0.084 0 0
2 15 GLN QG 154 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.121 0 0
2 16 GLY QA 62 no 70.0 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
2 17 ILE QG 129 no 73.3 99.3 1.289 1.297 0.008 5 0 no 0.165 0 0
2 19 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
2 21 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 GLN QE 7 no 100.0 99.7 2.156 2.162 0.006 25 2 no 0.149 0 0
2 23 LYS QG 152 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.143 0 0
2 24 GLU QB 35 no 96.7 0.0 0.000 0.257 0.257 12 4 yes 1.250 4 7
2 26 ASN QD 151 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0
2 27 GLY QA 80 no 100.0 0.0 0.000 0.323 0.323 8 4 yes 1.236 1 1
2 28 PRO QB 26 no 90.0 99.2 0.166 0.168 0.001 14 0 no 0.069 0 0
2 29 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
2 30 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
2 31 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 32 TRP QB 57 no 100.0 100.0 0.036 0.036 0.000 9 0 no 0.002 0 0
2 33 GLY QA 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 SER QB 34 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.088 0 0
2 36 LYS QG 79 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
2 37 GLY QA 71 no 96.7 79.2 0.409 0.516 0.107 8 3 no 0.639 0 3
2 38 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 38 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.016 0 0
2 40 GLU QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
2 41 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
2 42 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
2 42 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
2 43 HIS QB 149 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.089 0 0
2 44 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 48 HIS QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 GLU QB 201 no 20.0 98.0 0.042 0.042 0.001 2 0 no 0.096 0 0
2 57 CYS QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 SER QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 PRO QB 198 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.093 0 0
2 62 PRO QD 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 HIS QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 PHE QD 223 yes 80.0 95.9 6.698 6.986 0.288 1 0 yes 2.157 2 2
2 65 ASN QB 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ASN QD 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 LEU QB 187 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 69 ARG QB 146 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.144 0 0
2 70 LYS QB 52 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.120 0 0
2 71 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
2 73 GLY QA 106 no 90.0 87.1 1.273 1.461 0.188 6 0 yes 1.132 2 6
2 74 PRO QD 43 no 16.7 96.8 0.010 0.011 0.000 11 2 no 0.066 0 0
2 75 LYS QB 193 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 75 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.097 0 0
2 76 ASP QB 9 no 100.0 0.0 0.000 0.003 0.003 24 12 no 0.135 0 0
2 78 GLU QB 39 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.108 0 0
2 78 GLU QG 105 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.115 0 0
2 79 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 81 VAL QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 82 GLY QA 128 no 13.3 47.4 0.053 0.112 0.059 5 0 no 0.911 0 3
2 84 LEU QD 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 85 GLY QA 184 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 86 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
2 86 ASN QD 14 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.018 0 0
2 87 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 90 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
2 91 LYS QB 143 no 6.7 9.4 0.000 0.001 0.001 4 0 no 0.188 0 0
2 91 LYS QG 142 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0
2 92 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 93 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 94 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
2 96 ASP QB 101 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 97 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
2 98 SER QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 99 ILE QG 100 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.110 0 0
2 101 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 105 SER QB 181 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
2 106 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 106 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 108 GLY QA 99 no 100.0 0.0 0.000 0.049 0.049 6 0 no 0.599 0 2
2 109 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
2 110 HIS QB 140 no 83.3 99.8 0.642 0.643 0.001 4 0 no 0.103 0 0
2 111 SER QB 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
2 112 ILE QG 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
2 117 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 117 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 118 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 119 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 120 HIS QB 41 no 96.7 99.9 0.260 0.260 0.000 11 0 no 0.086 0 0
2 122 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
2 124 ASP QB 183 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
2 126 LEU QB 31 no 96.7 98.3 0.127 0.129 0.002 13 4 no 0.100 0 0
2 126 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0
2 128 LYS QG 138 no 0.0 0.0 0.000 0.042 0.042 4 0 no 0.344 0 0
2 129 GLY QA 219 no 100.0 0.0 0.000 1.340 1.340 2 2 yes 1.063 1 12
2 131 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
2 131 ASN QD 13 no 100.0 0.0 0.000 0.003 0.003 20 12 no 0.113 0 0
2 132 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
2 132 GLU QG 95 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.166 0 0
2 133 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
2 134 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
2 136 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.083 0 0
2 136 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.052 0 0
2 138 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 139 ASN QD 19 no 93.3 52.7 1.493 2.835 1.342 18 6 yes 1.796 15 16
2 143 ARG QD 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
2 144 LEU QB 127 no 73.3 99.8 0.638 0.639 0.001 5 0 no 0.091 0 0
2 144 LEU QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 146 CYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
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