NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370774 |
1bve   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bve
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 218
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 17.454
_Stereo_assign_list.Total_e_high_states 157.144
_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 PRO QB 186 no 100.0 99.7 3.201 3.212 0.011 4 1 no 0.180 0 0
1 2 GLN QG 156 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 3 VAL QG 80 no 100.0 100.0 2.229 2.230 0.001 11 5 no 0.103 0 0
1 6 TRP QB 87 no 100.0 98.8 0.284 0.288 0.004 10 0 no 0.098 0 0
1 7 GLN QB 116 no 100.0 99.4 0.895 0.900 0.005 8 0 no 0.178 0 0
1 8 ARG QB 78 no 100.0 99.9 0.787 0.787 0.001 11 4 no 0.102 0 0
1 8 ARG QD 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 PRO QB 215 no 96.4 100.0 1.288 1.288 0.000 1 0 no 0.078 0 0
1 9 PRO QD 218 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LEU QB 66 no 100.0 99.9 0.832 0.833 0.000 12 4 no 0.074 0 0
1 10 LEU QD 8 no 100.0 0.0 0.000 0.005 0.005 25 13 no 0.142 0 0
1 11 VAL QG 26 no 85.7 74.1 0.001 0.001 0.000 19 6 no 0.133 0 0
1 13 ILE QG 132 no 71.4 100.0 0.019 0.019 0.000 7 0 no 0.000 0 0
1 14 LYS QB 38 no 100.0 99.8 0.105 0.105 0.000 15 3 no 0.056 0 0
1 14 LYS QG 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 74 no 32.1 93.5 0.017 0.018 0.001 11 2 no 0.108 0 0
1 16 GLY QA 128 no 92.9 96.9 0.052 0.054 0.002 8 2 no 0.158 0 0
1 17 GLY QA 168 no 100.0 99.7 0.287 0.288 0.001 5 0 no 0.116 0 0
1 18 GLN QB 214 no 53.6 100.0 0.094 0.094 0.000 1 0 no 0.000 0 0
1 19 LEU QB 56 no 100.0 98.9 0.920 0.931 0.011 13 4 no 0.170 0 0
1 19 LEU QD 34 no 50.0 48.8 0.007 0.014 0.007 16 5 no 0.218 0 0
1 20 LYS QB 100 no 100.0 6.1 0.000 0.000 0.000 9 3 no 0.077 0 0
1 21 GLU QB 196 no 100.0 98.8 0.402 0.407 0.005 3 2 no 0.142 0 0
1 23 LEU QB 44 no 100.0 99.7 2.000 2.006 0.006 14 5 no 0.158 0 0
1 23 LEU QD 20 no 100.0 100.0 1.559 1.559 0.000 22 9 no 0.068 0 0
1 24 LEU QB 142 no 96.4 99.8 0.049 0.049 0.000 7 1 no 0.056 0 0
1 24 LEU QD 46 no 53.6 99.6 0.055 0.055 0.000 14 8 no 0.081 0 0
1 25 ASP QB 37 no 100.0 99.8 2.216 2.219 0.003 15 3 no 0.112 0 0
1 27 GLY QA 55 no 100.0 99.9 2.278 2.280 0.002 13 4 no 0.108 0 0
1 29 ASP QB 141 no 100.0 99.9 1.216 1.216 0.001 7 1 no 0.096 0 0
1 30 ASP QB 140 no 100.0 98.7 1.485 1.505 0.019 7 1 no 0.223 0 0
1 32 VAL QG 14 no 89.3 98.9 0.068 0.069 0.001 22 3 no 0.081 0 0
1 33 LEU QB 172 no 100.0 97.3 0.769 0.791 0.022 5 3 no 0.228 0 0
1 33 LEU QD 18 no 57.1 51.6 0.010 0.020 0.010 22 7 no 0.212 0 0
1 35 GLU QB 98 no 100.0 99.7 3.133 3.143 0.010 9 1 no 0.113 0 0
1 36 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 MET QG 213 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 SER QB 155 no 100.0 99.0 0.049 0.049 0.000 6 0 no 0.071 0 0
1 38 LEU QB 160 no 25.0 100.0 0.002 0.002 0.000 6 1 no 0.000 0 0
1 38 LEU QD 4 no 32.1 64.5 0.022 0.034 0.012 28 10 no 0.203 0 0
1 39 PRO QB 202 no 21.4 99.4 0.030 0.030 0.000 2 0 no 0.042 0 0
1 40 GLY QA 183 no 42.9 92.9 0.153 0.165 0.012 4 0 no 0.207 0 0
1 41 ARG QB 120 no 100.0 96.6 0.366 0.379 0.013 8 1 no 0.224 0 0
1 41 ARG QD 194 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 42 TRP QB 94 no 100.0 100.0 1.495 1.495 0.000 9 0 no 0.031 0 0
1 43 LYS QB 68 no 100.0 99.8 0.164 0.164 0.000 11 0 no 0.051 0 0
1 44 PRO QB 201 no 100.0 97.2 0.343 0.353 0.010 2 0 no 0.203 0 0
1 46 MET QG 192 no 25.0 95.8 0.026 0.027 0.001 3 0 no 0.178 0 0
1 47 ILE QG 170 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 48 GLY QA 154 no 100.0 100.0 1.220 1.220 0.000 6 0 no 0.000 0 0
1 49 GLY QA 22 no 100.0 0.1 0.000 0.019 0.019 19 0 no 0.223 0 0
1 50 ILE QG 93 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.092 0 0
1 51 GLY QA 86 no 42.9 90.7 0.080 0.088 0.008 10 0 no 0.131 0 0
1 52 GLY QA 182 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.089 0 0
1 53 PHE QB 127 no 100.0 99.9 0.233 0.233 0.000 8 2 no 0.050 0 0
1 53 PHE QD 188 yes 100.0 100.0 2.028 2.028 0.000 4 2 no 0.000 0 0
1 54 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.033 0 0
1 55 LYS QB 114 no 100.0 93.2 0.035 0.037 0.003 8 0 no 0.123 0 0
1 56 VAL QG 12 no 92.9 99.7 0.556 0.558 0.002 23 7 no 0.165 0 0
1 57 ARG QB 119 no 100.0 86.1 0.300 0.348 0.048 8 1 no 0.814 0 2
1 58 GLN QB 138 no 7.1 96.4 0.001 0.001 0.000 7 1 no 0.038 0 0
1 59 TYR QB 126 no 100.0 100.0 0.169 0.169 0.000 8 2 no 0.025 0 0
1 59 TYR QD 104 no 92.9 90.3 12.268 13.591 1.323 9 4 yes 3.655 4 7
1 59 TYR QE 166 no 92.9 90.6 17.757 19.598 1.841 6 3 yes 3.806 5 8
1 60 ASP QB 153 no 100.0 99.5 0.142 0.143 0.001 6 0 no 0.099 0 0
1 61 GLN QB 113 no 89.3 98.6 0.033 0.034 0.000 8 0 no 0.054 0 0
1 62 ILE QG 77 no 21.4 96.7 0.096 0.099 0.003 11 4 no 0.113 0 0
1 63 LEU QB 62 no 89.3 62.5 0.009 0.015 0.006 12 3 no 0.205 0 0
1 63 LEU QD 52 no 71.4 89.8 0.008 0.009 0.001 13 3 no 0.119 0 0
1 64 ILE QG 89 no 46.4 100.0 0.001 0.001 0.000 10 1 no 0.000 0 0
1 65 GLU QB 164 no 82.1 100.0 0.415 0.416 0.000 6 2 no 0.056 0 0
1 65 GLU QG 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 112 no 100.0 99.7 0.145 0.145 0.000 8 0 no 0.071 0 0
1 67 CYS QB 152 no 100.0 98.1 0.068 0.069 0.001 6 0 no 0.185 0 0
1 68 GLY QA 181 no 96.4 90.1 0.043 0.048 0.005 4 0 no 0.206 0 0
1 69 HIS QB 85 no 100.0 94.8 0.250 0.264 0.014 10 0 no 0.259 0 0
1 70 LYS QB 72 no 100.0 0.0 0.000 0.024 0.024 11 1 no 0.278 0 0
1 72 ILE QG 71 no 100.0 97.9 0.594 0.606 0.013 11 1 no 0.180 0 0
1 73 GLY QA 51 no 100.0 99.5 1.214 1.221 0.006 13 3 no 0.125 0 0
1 75 VAL QG 10 no 78.6 37.4 0.090 0.241 0.151 24 6 yes 1.514 2 2
1 76 LEU QB 103 no 100.0 98.4 0.175 0.178 0.003 9 4 no 0.138 0 0
1 76 LEU QD 30 no 75.0 99.6 0.063 0.064 0.000 18 5 no 0.073 0 0
1 77 VAL QG 16 no 96.4 81.2 0.824 1.015 0.191 22 6 yes 1.378 2 4
1 78 GLY QA 97 no 100.0 100.0 0.001 0.001 0.000 9 1 no 0.094 0 0
1 81 PRO QB 204 no 100.0 100.0 0.133 0.133 0.000 2 1 no 0.000 0 0
1 81 PRO QD 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 VAL QG 6 no 96.4 12.1 0.002 0.014 0.012 26 8 no 0.175 0 0
1 83 ASN QB 58 no 100.0 99.6 0.198 0.198 0.001 12 2 no 0.068 0 0
1 83 ASN QD 144 no 64.3 88.5 0.148 0.167 0.019 7 3 no 0.262 0 0
1 84 ILE QG 159 no 92.9 89.6 0.002 0.002 0.000 6 1 no 0.118 0 0
1 85 ILE QG 163 no 67.9 100.0 0.113 0.113 0.000 6 2 no 0.000 0 0
1 86 GLY QA 125 no 100.0 97.5 0.066 0.068 0.002 8 2 no 0.191 0 0
1 87 ARG QB 180 no 92.9 100.0 0.061 0.061 0.000 4 0 no 0.008 0 0
1 88 ASN QB 131 no 100.0 99.9 0.653 0.654 0.001 7 0 no 0.135 0 0
1 88 ASN QD 40 no 67.9 92.7 0.085 0.092 0.007 15 5 no 0.124 0 0
1 89 LEU QB 42 no 96.4 100.0 0.029 0.029 0.000 14 4 no 0.000 0 0
1 89 LEU QD 2 no 100.0 97.2 0.398 0.410 0.011 31 14 no 0.156 0 0
1 90 LEU QB 91 no 100.0 95.6 0.112 0.117 0.005 10 4 no 0.150 0 0
1 90 LEU QD 29 no 67.9 92.6 0.044 0.048 0.004 18 5 no 0.165 0 0
1 92 GLN QB 32 no 100.0 80.3 0.047 0.058 0.011 17 2 no 0.204 0 0
1 93 ILE QG 61 no 100.0 95.8 0.015 0.015 0.001 12 3 no 0.289 0 0
1 94 GLY QA 179 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 97 LEU QB 50 no 100.0 99.3 0.113 0.114 0.001 13 3 no 0.064 0 0
1 97 LEU QD 24 no 92.9 91.9 2.493 2.715 0.221 19 4 yes 1.389 3 7
1 98 ASN QB 111 no 100.0 98.2 0.824 0.840 0.015 8 0 no 0.193 0 0
1 98 ASN QD 191 no 100.0 100.0 2.319 2.319 0.000 3 0 no 0.059 0 0
1 99 PHE QB 65 no 100.0 99.3 2.094 2.108 0.015 12 4 no 0.189 0 0
1 99 PHE QD 146 no 64.3 12.0 0.030 0.253 0.223 7 4 no 0.966 0 3
1 99 PHE QE 206 no 7.1 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 1 PRO QB 185 no 100.0 99.7 3.131 3.140 0.009 4 1 no 0.206 0 0
2 2 GLN QG 151 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
2 3 VAL QG 79 no 100.0 100.0 2.279 2.279 0.000 11 5 no 0.086 0 0
2 6 TRP QB 84 no 100.0 98.1 0.281 0.287 0.005 10 0 no 0.153 0 0
2 7 GLN QB 110 no 100.0 99.2 0.779 0.785 0.006 8 0 no 0.166 0 0
2 8 ARG QB 76 no 100.0 100.0 0.786 0.786 0.000 11 4 no 0.050 0 0
2 8 ARG QD 211 no 3.6 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 9 PRO QB 210 no 100.0 100.0 1.114 1.114 0.001 1 0 no 0.120 0 0
2 9 PRO QD 217 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 10 LEU QB 64 no 100.0 99.9 0.866 0.866 0.001 12 4 no 0.072 0 0
2 10 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 25 13 no 0.117 0 0
2 11 VAL QG 25 no 21.4 0.4 0.000 0.003 0.003 19 6 no 0.217 0 0
2 13 ILE QG 130 no 89.3 100.0 0.041 0.041 0.000 7 0 no 0.000 0 0
2 14 LYS QB 36 no 100.0 99.7 0.097 0.098 0.000 15 3 no 0.058 0 0
2 14 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 ILE QG 73 no 21.4 73.8 0.010 0.013 0.003 11 2 no 0.259 0 0
2 16 GLY QA 124 no 71.4 85.4 0.035 0.041 0.006 8 2 no 0.161 0 0
2 17 GLY QA 167 no 96.4 98.6 0.315 0.319 0.005 5 0 no 0.148 0 0
2 18 GLN QB 209 no 42.9 100.0 0.164 0.164 0.000 1 0 no 0.021 0 0
2 19 LEU QB 54 no 100.0 98.5 0.907 0.921 0.014 13 4 no 0.185 0 0
2 19 LEU QD 33 no 46.4 54.5 0.007 0.012 0.006 16 5 no 0.194 0 0
2 20 LYS QB 99 no 3.6 89.7 0.003 0.003 0.000 9 3 no 0.061 0 0
2 21 GLU QB 195 no 89.3 98.8 0.376 0.380 0.005 3 2 no 0.124 0 0
2 23 LEU QB 43 no 100.0 99.8 2.055 2.060 0.005 14 5 no 0.147 0 0
2 23 LEU QD 19 no 100.0 99.9 1.391 1.392 0.001 22 9 no 0.135 0 0
2 24 LEU QB 137 no 96.4 100.0 0.047 0.047 0.000 7 1 no 0.000 0 0
2 24 LEU QD 45 no 46.4 100.0 0.066 0.066 0.000 14 8 no 0.008 0 0
2 25 ASP QB 35 no 100.0 99.8 2.417 2.423 0.006 15 3 no 0.120 0 0
2 27 GLY QA 53 no 100.0 99.9 2.315 2.318 0.003 13 4 no 0.117 0 0
2 29 ASP QB 136 no 100.0 100.0 1.288 1.289 0.000 7 1 no 0.057 0 0
2 30 ASP QB 135 no 100.0 98.4 1.635 1.661 0.027 7 1 no 0.272 0 0
2 32 VAL QG 13 no 96.4 98.7 0.077 0.078 0.001 22 3 no 0.108 0 0
2 33 LEU QB 171 no 100.0 97.4 0.729 0.749 0.019 5 3 no 0.294 0 0
2 33 LEU QD 17 no 75.0 55.7 0.013 0.024 0.011 22 7 no 0.228 0 0
2 35 GLU QB 96 no 100.0 99.6 2.941 2.953 0.011 9 1 no 0.226 0 0
2 36 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
2 36 MET QG 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 37 SER QB 150 no 100.0 99.2 0.048 0.049 0.000 6 0 no 0.042 0 0
2 38 LEU QB 158 no 35.7 100.0 0.005 0.005 0.000 6 1 no 0.000 0 0
2 38 LEU QD 3 no 53.6 71.2 0.081 0.114 0.033 28 10 no 0.226 0 0
2 39 PRO QB 199 no 50.0 99.3 0.057 0.057 0.000 2 0 no 0.048 0 0
2 40 GLY QA 177 no 35.7 91.1 0.110 0.121 0.011 4 0 no 0.187 0 0
2 41 ARG QB 118 no 100.0 95.9 0.518 0.540 0.022 8 1 no 0.228 0 0
2 41 ARG QD 193 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 42 TRP QB 92 no 100.0 100.0 1.736 1.736 0.000 9 0 no 0.000 0 0
2 43 LYS QB 67 no 100.0 99.8 0.222 0.222 0.000 11 0 no 0.050 0 0
2 44 PRO QB 198 no 100.0 96.5 0.353 0.366 0.013 2 0 no 0.240 0 0
2 46 MET QG 190 no 7.1 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
2 47 ILE QG 169 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 48 GLY QA 149 no 100.0 100.0 1.475 1.475 0.000 6 0 no 0.000 0 0
2 49 GLY QA 21 no 96.4 0.0 0.000 0.016 0.016 19 0 no 0.179 0 0
2 50 ILE QG 83 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.087 0 0
2 51 GLY QA 82 no 28.6 84.3 0.053 0.063 0.010 10 0 no 0.160 0 0
2 52 GLY QA 176 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.095 0 0
2 53 PHE QB 123 no 100.0 100.0 0.244 0.244 0.000 8 2 no 0.036 0 0
2 53 PHE QD 187 yes 96.4 99.8 1.358 1.361 0.003 4 2 no 0.293 0 0
2 54 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.037 0 0
2 55 LYS QB 108 no 96.4 91.4 0.035 0.038 0.003 8 0 no 0.155 0 0
2 56 VAL QG 11 no 96.4 99.8 0.598 0.599 0.001 23 7 no 0.085 0 0
2 57 ARG QB 117 no 96.4 69.1 0.464 0.672 0.208 8 1 yes 1.157 1 8
2 58 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 59 TYR QB 122 no 100.0 100.0 0.167 0.167 0.000 8 2 no 0.033 0 0
2 59 TYR QD 102 no 67.9 50.0 4.774 9.555 4.781 9 4 yes 3.587 18 27
2 59 TYR QE 165 no 67.9 53.2 7.620 14.317 6.697 6 3 yes 3.797 18 21
2 60 ASP QB 148 no 100.0 99.9 0.160 0.161 0.000 6 0 no 0.042 0 0
2 61 GLN QB 107 no 96.4 99.1 0.032 0.033 0.000 8 0 no 0.049 0 0
2 62 ILE QG 75 no 21.4 97.5 0.117 0.120 0.003 11 4 no 0.105 0 0
2 63 LEU QB 60 no 92.9 60.9 0.007 0.011 0.004 12 3 no 0.200 0 0
2 63 LEU QD 49 no 75.0 97.0 0.011 0.012 0.000 13 3 no 0.089 0 0
2 64 ILE QG 88 no 46.4 100.0 0.001 0.001 0.000 10 1 no 0.000 0 0
2 65 GLU QB 162 no 96.4 100.0 0.609 0.609 0.000 6 2 no 0.058 0 0
2 65 GLU QG 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 ILE QG 106 no 100.0 98.7 0.114 0.116 0.001 8 0 no 0.125 0 0
2 67 CYS QB 147 no 100.0 99.9 0.038 0.038 0.000 6 0 no 0.025 0 0
2 68 GLY QA 175 no 100.0 91.7 0.048 0.052 0.004 4 0 no 0.151 0 0
2 69 HIS QB 81 no 100.0 98.2 0.245 0.250 0.005 10 0 no 0.172 0 0
2 70 LYS QB 70 no 0.0 0.0 0.000 0.014 0.014 11 1 no 0.261 0 0
2 72 ILE QG 69 no 100.0 98.1 0.567 0.578 0.011 11 1 no 0.219 0 0
2 73 GLY QA 48 no 100.0 99.4 1.139 1.145 0.006 13 3 no 0.153 0 0
2 75 VAL QG 9 no 46.4 17.1 0.051 0.299 0.248 24 6 yes 1.379 3 9
2 76 LEU QB 101 no 100.0 98.7 0.150 0.151 0.002 9 4 no 0.114 0 0
2 76 LEU QD 28 no 71.4 99.6 0.030 0.030 0.000 18 5 no 0.062 0 0
2 77 VAL QG 15 no 92.9 89.4 2.004 2.241 0.237 22 6 yes 1.371 2 8
2 78 GLY QA 95 no 100.0 100.0 0.001 0.001 0.000 9 1 no 0.085 0 0
2 81 PRO QB 203 no 100.0 100.0 0.131 0.131 0.000 2 1 no 0.000 0 0
2 81 PRO QD 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 82 VAL QG 5 no 92.9 5.2 0.000 0.008 0.008 26 8 no 0.186 0 0
2 83 ASN QB 57 no 100.0 99.8 0.212 0.213 0.000 12 2 no 0.057 0 0
2 83 ASN QD 143 no 57.1 91.5 0.186 0.203 0.017 7 3 no 0.264 0 0
2 84 ILE QG 157 no 96.4 35.4 0.002 0.005 0.003 6 1 no 0.231 0 0
2 85 ILE QG 161 no 57.1 100.0 0.078 0.078 0.000 6 2 no 0.000 0 0
2 86 GLY QA 121 no 100.0 97.5 0.054 0.056 0.001 8 2 no 0.126 0 0
2 87 ARG QB 174 no 89.3 99.7 0.061 0.061 0.000 4 0 no 0.062 0 0
2 88 ASN QB 129 no 100.0 100.0 0.662 0.662 0.000 7 0 no 0.000 0 0
2 88 ASN QD 39 no 50.0 82.8 0.030 0.036 0.006 15 5 no 0.136 0 0
2 89 LEU QB 41 no 92.9 99.8 0.033 0.033 0.000 14 4 no 0.047 0 0
2 89 LEU QD 1 no 96.4 96.0 0.332 0.345 0.014 31 14 no 0.225 0 0
2 90 LEU QB 90 no 100.0 94.1 0.110 0.117 0.007 10 4 no 0.168 0 0
2 90 LEU QD 27 no 53.6 83.7 0.026 0.031 0.005 18 5 no 0.207 0 0
2 92 GLN QB 31 no 100.0 80.0 0.047 0.059 0.012 17 2 no 0.215 0 0
2 93 ILE QG 59 no 3.6 59.1 0.022 0.036 0.015 12 3 no 0.189 0 0
2 94 GLY QA 173 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
2 97 LEU QB 47 no 100.0 99.2 0.125 0.126 0.001 13 3 no 0.110 0 0
2 97 LEU QD 23 no 100.0 91.2 3.057 3.353 0.296 19 4 yes 1.433 4 7
2 98 ASN QB 105 no 100.0 98.2 0.757 0.771 0.014 8 0 no 0.199 0 0
2 98 ASN QD 189 no 100.0 100.0 2.396 2.397 0.001 3 0 no 0.069 0 0
2 99 PHE QB 63 no 100.0 99.3 2.098 2.113 0.015 12 4 no 0.289 0 0
2 99 PHE QD 145 no 42.9 46.8 0.139 0.297 0.158 7 4 no 0.796 0 4
2 99 PHE QE 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
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