NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604581 |
2n1i   |
25562 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 251
_Stereo_assign_list.Swap_count 51
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.931
_Stereo_assign_list.Total_e_high_states 330.809
_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 GLY QA 249 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PHE QB 193 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 PRO QB 223 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.128 0 0
1 5 PRO QD 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 156 no 5.0 95.8 0.001 0.002 0.000 5 0 no 0.036 0 0
1 8 GLU QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QG 248 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QB 200 no 70.0 65.3 0.130 0.200 0.069 3 1 no 0.509 0 1
1 13 LYS QG 217 no 70.0 40.8 0.013 0.031 0.019 2 0 no 0.650 0 1
1 14 GLU QB 192 no 60.0 35.8 0.086 0.241 0.155 3 0 yes 0.760 0 12
1 14 GLU QG 191 no 70.0 29.6 0.145 0.489 0.344 3 0 yes 1.309 2 11
1 16 SER QB 247 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.165 0 0
1 17 PRO QB 199 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 18 TYR QB 133 no 100.0 100.0 0.022 0.022 0.000 7 0 no 0.468 0 0
1 19 GLU QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QG 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 144 no 100.0 99.4 1.332 1.340 0.007 6 0 no 0.165 0 0
1 21 PRO QD 122 no 5.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 21 PRO QG 198 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 22 VAL QG 215 no 80.0 84.1 3.186 3.786 0.600 2 0 yes 1.758 4 4
1 23 TYR QB 214 no 95.0 99.8 0.073 0.073 0.000 2 0 no 0.948 0 1
1 24 ILE QG 113 yes 95.0 98.0 2.027 2.069 0.042 11 3 no 0.905 0 1
1 25 PRO QB 228 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 25 PRO QD 125 no 85.0 97.5 0.019 0.019 0.000 9 4 no 0.467 0 0
1 26 GLU QB 162 yes 100.0 99.7 2.626 2.633 0.007 5 3 no 0.188 0 0
1 26 GLU QG 213 no 70.0 31.2 0.063 0.201 0.138 2 0 yes 1.064 1 5
1 27 ASP QB 227 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 ILE QG 89 yes 100.0 100.0 0.802 0.802 0.000 17 8 no 0.000 0 0
1 29 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 29 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 29 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 30 ILE QG 110 yes 100.0 99.9 1.107 1.108 0.002 12 6 no 0.065 0 0
1 31 PRO QB 69 no 100.0 99.9 0.107 0.107 0.000 24 9 no 0.034 0 0
1 31 PRO QD 34 no 85.0 100.0 0.173 0.173 0.000 34 12 no 0.000 0 0
1 31 PRO QG 161 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 33 ASP QB 20 no 90.0 44.1 0.127 0.287 0.160 40 19 yes 1.075 2 4
1 34 PHE QB 17 no 100.0 86.6 0.059 0.068 0.009 43 22 no 0.139 0 0
1 35 GLU QB 181 no 5.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLU QG 246 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QB 53 yes 100.0 92.4 1.500 1.623 0.123 29 18 no 0.097 0 0
1 36 LEU QD 7 no 95.0 95.8 14.692 15.337 0.645 53 19 yes 1.703 3 4
1 37 ARG QB 47 yes 90.0 45.3 0.272 0.600 0.328 31 15 yes 1.033 2 7
1 37 ARG QD 107 no 60.0 15.1 0.017 0.110 0.093 12 5 no 0.046 0 0
1 37 ARG QG 40 no 65.0 78.5 0.635 0.810 0.174 33 16 yes 1.282 10 13
1 38 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 GLU QG 78 no 30.0 84.7 0.319 0.377 0.058 23 13 no 0.785 0 2
1 41 ILE QG 251 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 43 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 45 GLY QA 65 yes 100.0 96.1 0.278 0.289 0.011 25 11 no 0.216 0 0
1 46 LEU QB 48 no 45.0 46.6 0.581 1.247 0.666 31 16 yes 1.432 1 2
1 46 LEU QD 26 no 55.0 7.2 0.093 1.292 1.199 36 17 yes 1.519 4 33
1 47 GLY QA 77 no 45.0 98.1 0.060 0.061 0.001 23 7 no 0.000 0 0
1 48 VAL QG 3 no 100.0 99.1 7.398 7.464 0.065 74 33 no 0.139 0 0
1 49 TRP QB 15 no 85.0 100.0 0.596 0.596 0.000 46 21 no 0.000 0 0
1 51 LYS QB 57 no 65.0 36.0 1.899 5.278 3.379 27 14 yes 1.525 33 41
1 51 LYS QD 60 no 60.0 36.6 1.228 3.351 2.123 26 8 yes 2.344 5 29
1 51 LYS QE 71 yes 80.0 65.2 3.468 5.320 1.852 24 11 no 0.961 0 8
1 51 LYS QG 163 no 65.0 55.8 0.168 0.301 0.133 5 4 yes 0.846 0 12
1 52 ARG QB 98 yes 100.0 81.1 1.654 2.041 0.386 15 8 no 0.582 0 1
1 52 ARG QD 66 no 55.0 61.3 0.468 0.763 0.295 25 13 yes 1.667 1 21
1 52 ARG QG 118 no 15.0 21.0 0.114 0.544 0.430 10 9 yes 0.873 0 14
1 53 LYS QB 129 no 95.0 77.2 0.997 1.291 0.294 9 5 no 0.851 0 3
1 53 LYS QD 83 yes 85.0 72.1 1.407 1.951 0.544 21 11 yes 1.446 3 4
1 53 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 54 MET QB 59 no 95.0 96.5 1.487 1.541 0.054 27 20 no 0.934 0 1
1 54 MET QG 16 yes 75.0 40.5 1.175 2.903 1.728 45 25 no 0.758 0 3
1 55 GLU QB 92 no 45.0 37.2 0.008 0.021 0.013 16 4 no 0.333 0 0
1 55 GLU QG 178 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLY QA 41 no 65.0 100.0 0.304 0.304 0.000 33 21 no 0.039 0 0
1 58 GLU QB 90 no 100.0 99.9 0.913 0.914 0.001 17 10 no 0.083 0 0
1 58 GLU QG 18 no 70.0 37.3 2.832 7.599 4.766 41 25 yes 1.754 15 41
1 59 ARG QB 70 yes 90.0 59.9 0.177 0.295 0.118 24 11 yes 1.069 1 2
1 59 ARG QD 9 yes 80.0 39.3 0.357 0.907 0.550 51 30 yes 1.400 2 11
1 59 ARG QG 45 yes 85.0 79.6 1.953 2.454 0.501 32 17 yes 1.628 3 4
1 60 LEU QB 28 no 100.0 90.1 2.690 2.988 0.297 36 18 no 0.104 0 0
1 60 LEU QD 1 no 100.0 98.5 26.805 27.221 0.416 104 57 no 0.355 0 0
1 61 GLY QA 52 no 85.0 79.1 0.083 0.105 0.022 29 14 no 0.967 0 2
1 62 PRO QB 67 no 100.0 35.2 0.031 0.088 0.057 25 16 no 0.664 0 3
1 62 PRO QD 138 no 75.0 100.0 0.004 0.004 0.000 7 4 no 0.000 0 0
1 62 PRO QG 152 no 75.0 31.1 0.013 0.041 0.029 6 4 no 0.664 0 1
1 63 CYS QB 11 no 80.0 45.2 1.138 2.516 1.378 47 18 yes 2.262 9 12
1 64 VAL QG 140 no 55.0 44.3 1.866 4.213 2.347 7 5 yes 1.632 9 14
1 65 VAL QG 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 VAL QG 244 no 50.0 0.8 0.014 1.643 1.630 1 0 yes 2.117 7 10
1 67 PRO QB 212 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 67 PRO QD 146 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 68 ARG QB 111 yes 75.0 55.4 0.262 0.473 0.211 11 2 yes 1.256 2 4
1 68 ARG QD 226 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 68 ARG QG 197 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 72 LYS QB 95 no 65.0 44.0 0.256 0.581 0.325 16 9 yes 1.016 1 13
1 72 LYS QD 203 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 72 LYS QE 243 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 LYS QG 225 no 95.0 91.7 0.028 0.031 0.003 2 1 no 0.748 0 1
1 73 GLU QB 196 no 90.0 74.5 0.553 0.742 0.189 3 1 yes 1.310 2 3
1 73 GLU QG 211 no 75.0 39.1 0.061 0.156 0.095 2 0 yes 1.198 1 4
1 75 ASP QB 210 no 50.0 63.9 0.110 0.171 0.062 2 0 no 0.564 0 1
1 76 PHE QB 135 no 55.0 44.9 0.051 0.114 0.063 7 2 no 0.578 0 3
1 77 GLY QA 242 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 TRP QB 109 no 65.0 8.9 0.051 0.572 0.521 12 6 yes 1.221 2 12
1 79 GLU QB 155 no 85.0 78.8 0.006 0.008 0.002 5 0 no 0.368 0 0
1 79 GLU QG 85 no 55.0 43.3 0.580 1.341 0.761 20 10 yes 2.551 7 22
1 80 GLN QB 159 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 80 GLN QE 121 no 50.0 98.9 0.616 0.623 0.007 9 2 no 0.236 0 0
1 80 GLN QG 128 no 95.0 77.6 0.021 0.028 0.006 9 5 no 0.672 0 1
1 81 ILE QG 100 no 45.0 42.4 0.124 0.293 0.169 15 10 no 0.639 0 3
1 82 LEU QB 241 yes 80.0 97.7 0.439 0.449 0.010 1 0 no 0.171 0 0
1 82 LEU QD 177 no 80.0 80.0 3.815 4.769 0.954 4 2 yes 1.296 4 5
1 84 ASP QB 154 no 10.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 85 VAL QG 240 no 70.0 56.7 1.096 1.933 0.837 1 0 yes 1.677 6 6
1 86 GLU QB 190 no 30.0 65.9 0.115 0.174 0.060 3 0 no 0.885 0 2
1 86 GLU QG 239 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 VAL QG 209 no 55.0 67.3 1.338 1.989 0.650 2 0 yes 1.889 3 8
1 89 PRO QB 180 no 100.0 1.9 0.000 0.000 0.000 4 3 no 0.066 0 0
1 89 PRO QG 250 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 90 GLN QB 137 no 15.0 42.1 0.002 0.004 0.002 7 4 no 0.150 0 0
1 90 GLN QE 82 no 95.0 86.3 0.003 0.004 0.001 21 10 no 0.150 0 0
1 90 GLN QG 139 no 70.0 69.2 0.073 0.105 0.032 7 5 no 0.614 0 5
1 91 GLU QB 189 no 50.0 12.5 0.015 0.117 0.103 3 0 no 0.574 0 3
1 91 GLU QG 166 no 60.0 78.9 0.557 0.706 0.149 4 0 no 0.807 0 3
1 92 GLY QA 195 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 93 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 ILE QG 105 no 80.0 70.0 0.085 0.122 0.037 13 8 no 0.624 0 2
1 96 LYS QB 157 no 75.0 91.7 0.005 0.006 0.000 5 1 no 0.087 0 0
1 96 LYS QD 238 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 LYS QE 188 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 96 LYS QG 151 yes 100.0 99.7 0.875 0.878 0.003 6 4 no 0.200 0 0
1 97 ILE QG 124 yes 75.0 72.2 1.204 1.668 0.464 9 3 yes 1.466 5 5
1 98 SER QB 187 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 GLU QB 130 no 85.0 31.2 0.035 0.111 0.077 8 1 no 0.339 0 0
1 99 GLU QG 171 no 5.0 99.5 0.001 0.001 0.000 4 1 no 0.010 0 0
1 100 ASP QB 119 no 5.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 101 LEU QB 170 yes 100.0 99.6 0.198 0.199 0.001 4 1 no 0.074 0 0
1 101 LEU QD 230 no 45.0 73.2 0.304 0.416 0.112 2 2 no 0.531 0 1
1 102 GLY QA 186 yes 85.0 85.7 0.125 0.146 0.021 3 0 no 0.453 0 0
1 103 SER QB 237 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 GLU QB 143 yes 100.0 99.9 2.158 2.161 0.003 6 0 no 0.119 0 0
1 104 GLU QG 153 no 40.0 31.7 0.080 0.251 0.172 5 0 no 0.829 0 8
1 105 LYS QB 116 no 70.0 58.0 0.873 1.504 0.631 11 7 yes 1.373 13 26
1 105 LYS QD 176 no 100.0 18.1 0.002 0.009 0.007 4 2 no 0.084 0 0
1 105 LYS QE 158 no 40.0 10.7 0.114 1.058 0.944 5 2 yes 1.558 2 5
1 105 LYS QG 147 no 50.0 0.2 0.000 0.146 0.146 6 2 no 0.961 0 1
1 106 PHE QB 102 no 25.0 38.6 0.014 0.035 0.022 14 3 no 0.427 0 0
1 107 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 108 VAL QG 236 no 60.0 56.8 0.698 1.229 0.531 1 0 yes 1.313 6 8
1 111 ASN QB 80 yes 80.0 78.2 0.750 0.959 0.209 22 11 no 0.791 0 7
1 111 ASN QD 64 no 100.0 86.2 1.191 1.381 0.190 25 9 yes 1.237 1 3
1 112 GLN QB 84 yes 90.0 77.2 0.606 0.785 0.179 21 14 yes 1.080 1 2
1 112 GLN QE 76 no 30.0 46.7 0.116 0.247 0.132 23 3 yes 1.403 1 3
1 112 GLN QG 175 no 95.0 74.7 0.043 0.057 0.015 4 2 no 0.791 0 2
1 114 GLY QA 174 no 40.0 8.6 0.003 0.038 0.035 4 2 no 0.382 0 0
1 116 GLY QA 235 no 35.0 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
1 117 SER QB 185 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 118 TRP QB 72 no 100.0 100.0 0.623 0.623 0.000 24 12 no 0.004 0 0
1 119 LEU QB 44 yes 100.0 99.9 1.306 1.307 0.001 32 14 no 0.074 0 0
1 119 LEU QD 2 no 100.0 99.4 22.800 22.948 0.148 81 23 yes 1.085 1 2
1 120 LYS QB 97 no 100.0 99.7 0.185 0.185 0.000 15 6 no 0.047 0 0
1 120 LYS QD 99 no 60.0 43.1 0.114 0.264 0.150 15 9 no 0.841 0 1
1 120 LYS QE 96 no 20.0 4.6 0.009 0.205 0.196 15 5 yes 1.098 2 3
1 120 LYS QG 55 yes 95.0 98.9 1.879 1.901 0.021 28 20 no 0.652 0 1
1 121 TYR QB 49 no 100.0 99.9 0.416 0.417 0.001 31 17 no 0.035 0 0
1 122 ILE QG 24 yes 100.0 92.0 7.501 8.156 0.655 37 18 no 0.284 0 0
1 123 ARG QB 208 no 90.0 88.0 0.002 0.002 0.000 2 0 no 0.223 0 0
1 123 ARG QG 229 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 124 VAL QG 61 no 80.0 79.6 3.867 4.861 0.994 26 12 yes 1.778 8 12
1 126 CYS QB 93 no 85.0 29.3 0.049 0.168 0.119 16 8 no 0.430 0 0
1 127 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 128 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 34 19 no 0.000 0 0
1 129 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 130 ASP QB 62 no 35.0 76.1 0.050 0.066 0.016 26 13 no 0.492 0 0
1 131 GLN QB 10 yes 100.0 93.3 0.967 1.037 0.070 49 29 no 0.160 0 0
1 131 GLN QE 12 yes 100.0 86.9 0.759 0.874 0.114 47 22 no 0.082 0 0
1 131 GLN QG 31 no 100.0 99.9 1.357 1.358 0.001 35 18 no 0.095 0 0
1 132 ASN QB 33 yes 100.0 79.7 2.444 3.069 0.624 35 24 yes 1.796 4 6
1 132 ASN QD 8 yes 90.0 96.7 5.803 6.003 0.200 51 25 no 0.796 0 3
1 133 LEU QB 74 yes 90.0 92.3 0.459 0.497 0.038 24 14 no 0.308 0 0
1 133 LEU QD 6 no 90.0 76.7 13.409 17.484 4.075 61 35 yes 2.100 9 17
1 135 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 135 MET QG 54 no 15.0 97.2 0.018 0.018 0.001 29 19 no 0.078 0 0
1 136 CYS QB 27 yes 90.0 64.2 0.822 1.281 0.458 36 18 yes 1.430 5 6
1 137 GLN QB 37 no 95.0 97.5 0.456 0.468 0.012 34 17 no 0.385 0 0
1 137 GLN QE 19 yes 100.0 84.8 2.020 2.383 0.362 40 12 no 0.183 0 0
1 137 GLN QG 50 yes 95.0 98.1 1.840 1.876 0.036 30 11 no 0.595 0 2
1 138 ILE QG 36 no 100.0 92.6 1.643 1.775 0.132 34 17 no 0.105 0 0
1 139 SER QB 112 no 55.0 100.0 0.016 0.016 0.000 11 3 no 0.000 0 0
1 140 GLU QB 202 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 140 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 141 GLN QB 115 yes 100.0 99.7 0.801 0.804 0.003 11 7 no 0.156 0 0
1 141 GLN QE 23 no 25.0 77.4 0.074 0.095 0.022 38 13 no 0.531 0 1
1 141 GLN QG 14 yes 95.0 99.7 0.111 0.111 0.000 46 21 no 0.156 0 0
1 142 ILE QG 22 yes 100.0 88.9 4.433 4.989 0.556 39 24 yes 1.966 3 7
1 143 TYR QB 56 yes 100.0 99.9 0.124 0.124 0.000 27 11 no 0.049 0 0
1 144 TYR QB 101 yes 75.0 80.7 0.340 0.422 0.081 15 13 no 0.631 0 4
1 145 LYS QB 32 yes 100.0 99.0 1.473 1.488 0.014 35 21 no 0.259 0 0
1 145 LYS QD 39 no 100.0 99.0 4.340 4.386 0.046 33 15 no 0.096 0 0
1 145 LYS QE 141 no 75.0 82.8 0.614 0.741 0.127 7 6 no 0.751 0 5
1 145 LYS QG 91 yes 100.0 99.9 2.690 2.693 0.002 17 11 no 0.110 0 0
1 146 VAL QG 4 no 100.0 92.3 19.670 21.309 1.638 71 36 no 0.155 0 0
1 147 ILE QG 73 yes 95.0 86.8 5.206 5.995 0.789 24 13 no 0.828 0 4
1 148 LYS QB 35 no 100.0 97.1 1.714 1.765 0.052 34 14 no 0.828 0 1
1 148 LYS QD 94 no 60.0 98.3 0.425 0.432 0.007 16 9 yes 1.202 3 10
1 148 LYS QE 103 yes 95.0 96.6 0.289 0.300 0.010 13 5 no 0.339 0 0
1 148 LYS QG 79 yes 95.0 97.9 2.066 2.111 0.045 23 14 no 0.934 0 1
1 149 ASP QB 86 no 45.0 31.7 0.063 0.200 0.136 20 11 no 0.613 0 8
1 150 ILE QG 25 no 100.0 93.7 1.245 1.329 0.084 37 25 no 0.796 0 2
1 151 GLU QB 87 no 55.0 100.0 0.033 0.033 0.000 19 15 no 0.000 0 0
1 151 GLU QG 75 no 80.0 50.2 0.050 0.100 0.050 24 15 no 0.554 0 3
1 152 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 152 PRO QD 21 no 75.0 49.5 0.099 0.200 0.101 39 23 yes 1.827 1 2
1 152 PRO QG 29 no 100.0 98.8 1.160 1.174 0.014 36 21 no 0.041 0 0
1 153 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 154 GLU QB 46 yes 100.0 99.5 0.104 0.105 0.001 32 24 no 0.000 0 0
1 154 GLU QG 13 yes 100.0 99.3 0.551 0.555 0.004 47 28 no 0.149 0 0
1 155 GLU QB 58 yes 80.0 61.7 0.931 1.510 0.579 27 15 no 0.680 0 2
1 155 GLU QG 63 no 85.0 1.6 0.004 0.232 0.229 26 16 yes 1.450 1 2
1 156 LEU QB 81 no 100.0 99.8 1.361 1.365 0.003 22 19 no 0.197 0 0
1 156 LEU QD 30 no 95.0 86.0 13.820 16.079 2.259 36 26 yes 1.964 5 8
1 157 LEU QB 42 no 100.0 98.5 0.832 0.844 0.013 33 22 no 0.175 0 0
1 157 LEU QD 5 no 100.0 97.8 10.683 10.926 0.242 64 35 yes 1.247 1 1
1 158 VAL QG 43 no 85.0 72.8 2.692 3.696 1.003 32 11 yes 1.506 10 13
1 159 HIS QB 51 no 90.0 44.4 0.026 0.058 0.032 29 13 no 0.428 0 0
1 160 VAL QG 173 yes 85.0 61.5 0.170 0.276 0.106 4 2 no 0.933 0 3
1 161 LYS QB 184 no 70.0 56.4 0.309 0.547 0.238 3 0 no 0.942 0 6
1 161 LYS QE 207 no 10.0 0.8 0.000 0.003 0.003 2 0 no 0.248 0 0
1 161 LYS QG 194 no 100.0 100.0 0.006 0.006 0.000 3 1 no 0.262 0 0
1 162 GLU QB 234 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 162 GLU QG 172 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 163 GLY QA 233 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 164 VAL QG 206 yes 100.0 99.8 2.256 2.261 0.005 2 0 no 0.304 0 0
1 165 TYR QB 68 no 40.0 35.3 0.247 0.700 0.453 24 5 no 0.848 0 13
1 166 PRO QB 127 no 100.0 99.9 1.086 1.087 0.001 9 5 no 0.065 0 0
1 166 PRO QD 114 yes 100.0 97.3 4.310 4.430 0.120 11 4 no 0.706 0 5
1 166 PRO QG 126 no 100.0 99.9 2.431 2.434 0.003 9 5 no 0.148 0 0
1 167 LEU QD 145 no 75.0 41.8 1.132 2.707 1.575 6 1 yes 2.598 10 13
1 168 GLY QA 183 no 40.0 78.4 0.081 0.103 0.022 3 0 no 0.572 0 1
1 170 VAL QG 120 yes 95.0 72.2 0.420 0.583 0.162 9 1 yes 1.427 2 2
1 171 PRO QB 201 no 45.0 100.0 0.256 0.257 0.000 3 2 no 0.029 0 0
1 172 PRO QB 179 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 172 PRO QD 182 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.468 0 0
1 172 PRO QG 224 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 173 GLY QA 205 no 85.0 76.8 0.005 0.006 0.001 2 0 no 0.164 0 0
1 174 LEU QB 232 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 174 LEU QD 231 no 80.0 74.9 0.813 1.085 0.272 1 0 yes 1.224 4 4
1 175 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 176 GLU QB 165 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 GLU QG 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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