NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432819 |
2jt4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jt4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 208
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.407
_Stereo_assign_list.Total_e_high_states 172.468
_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 4 LYS QB 180 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 4 LYS QD 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QB 141 no 90.0 97.1 0.029 0.030 0.001 9 6 no 0.663 0 1
1 6 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QB 164 no 10.0 100.0 0.004 0.004 0.000 5 3 no 0.000 0 0
1 7 LYS QD 206 no 25.0 75.3 0.027 0.035 0.009 1 1 no 0.317 0 0
1 7 LYS QG 147 no 75.0 90.0 0.062 0.068 0.007 8 4 no 0.269 0 0
1 8 ARG QB 66 no 100.0 100.0 0.450 0.450 0.000 18 14 no 0.040 0 0
1 8 ARG QD 88 no 10.0 25.2 0.003 0.011 0.008 16 11 no 0.048 0 0
1 8 ARG QG 55 no 55.0 72.0 0.063 0.087 0.024 19 12 no 0.487 0 0
1 9 GLY QA 42 no 100.0 99.5 1.618 1.627 0.009 21 6 no 0.057 0 0
1 10 ILE QG 54 no 85.0 67.3 0.210 0.312 0.102 19 2 no 0.725 0 3
1 11 VAL QG 4 no 100.0 100.0 9.800 9.803 0.002 42 14 no 0.099 0 0
1 12 GLN QB 101 no 100.0 100.0 1.921 1.921 0.000 14 4 no 0.045 0 0
1 12 GLN QE 132 no 10.0 15.3 0.002 0.011 0.009 10 4 no 0.304 0 0
1 12 GLN QG 50 no 90.0 66.1 0.277 0.419 0.142 20 13 yes 1.401 1 2
1 13 TYR QB 87 no 100.0 100.0 0.032 0.032 0.000 16 9 no 0.000 0 0
1 14 ASP QB 130 no 15.0 68.1 0.000 0.000 0.000 10 2 no 0.054 0 0
1 15 PHE QB 82 no 40.0 98.0 0.237 0.242 0.005 16 4 yes 1.523 2 3
1 18 GLU QB 120 no 50.0 62.9 0.000 0.000 0.000 12 8 no 0.013 0 0
1 18 GLU QG 149 no 55.0 97.5 0.001 0.001 0.000 8 6 no 0.013 0 0
1 19 SER QB 115 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.405 0 0
1 20 GLN QB 133 no 25.0 97.8 0.003 0.003 0.000 10 5 no 0.035 0 0
1 20 GLN QG 205 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 ASP QB 145 no 80.0 1.2 0.007 0.634 0.627 8 2 no 0.165 0 0
1 22 GLU QB 49 no 100.0 95.5 0.907 0.949 0.042 20 10 no 0.405 0 0
1 22 GLU QG 80 no 40.0 44.1 0.035 0.080 0.045 17 13 no 0.405 0 0
1 23 LEU QB 32 no 100.0 99.8 0.137 0.137 0.000 23 15 no 0.049 0 0
1 23 LEU QD 6 no 100.0 99.9 5.989 5.992 0.003 41 23 no 0.180 0 0
1 25 ILE QG 16 no 100.0 99.9 0.108 0.109 0.000 29 13 no 0.029 0 0
1 26 LYS QD 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LYS QG 176 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 GLY QA 157 no 100.0 100.0 0.379 0.379 0.000 6 0 no 0.011 0 0
1 29 ASP QB 74 no 85.0 86.1 0.073 0.084 0.012 17 9 no 0.441 0 0
1 30 LYS QB 152 no 95.0 93.4 0.741 0.794 0.052 7 4 no 0.143 0 0
1 30 LYS QE 204 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 VAL QG 5 no 100.0 99.9 16.656 16.675 0.019 42 23 no 0.473 0 0
1 32 TYR QB 60 no 100.0 100.0 0.495 0.495 0.000 18 9 no 0.000 0 0
1 33 ILE QG 57 no 100.0 100.0 0.637 0.637 0.000 18 3 no 0.030 0 0
1 34 LEU QB 22 no 100.0 97.5 0.535 0.549 0.013 26 15 no 0.099 0 0
1 34 LEU QD 3 no 70.0 79.2 5.159 6.510 1.351 50 33 yes 1.664 10 23
1 35 ASP QB 105 no 70.0 52.6 0.044 0.084 0.040 14 8 no 0.542 0 3
1 36 ASP QB 121 no 65.0 95.0 0.029 0.031 0.002 11 1 no 0.147 0 0
1 37 LYS QB 179 no 5.0 100.0 0.015 0.015 0.000 3 3 no 0.000 0 0
1 37 LYS QG 154 no 55.0 78.7 0.580 0.737 0.157 7 5 no 0.936 0 4
1 38 LYS QB 116 no 40.0 23.8 0.016 0.066 0.051 12 5 no 0.346 0 0
1 38 LYS QG 103 no 50.0 72.4 0.035 0.049 0.013 14 6 no 0.317 0 0
1 39 SER QB 108 no 65.0 20.8 0.081 0.390 0.309 13 3 yes 1.052 1 4
1 42 TRP QB 68 no 100.0 100.0 0.672 0.672 0.000 17 7 no 0.129 0 0
1 43 TRP QB 29 no 100.0 63.7 0.650 1.019 0.370 23 11 no 0.019 0 0
1 44 MET QB 17 no 80.0 9.4 0.185 1.964 1.779 29 23 no 0.246 0 0
1 44 MET QG 79 no 90.0 89.1 2.376 2.666 0.290 17 11 no 0.542 0 4
1 45 CYS QB 52 no 75.0 67.7 0.590 0.871 0.281 20 15 yes 1.021 2 7
1 46 GLN QB 56 no 100.0 99.8 1.818 1.822 0.004 19 15 no 0.165 0 0
1 46 GLN QE 172 no 100.0 100.0 0.006 0.006 0.000 4 3 no 0.337 0 0
1 46 GLN QG 65 no 80.0 90.6 1.344 1.484 0.140 18 14 no 0.085 0 0
1 47 LEU QD 9 no 95.0 99.9 14.830 14.850 0.021 36 17 no 0.441 0 0
1 48 VAL QG 13 no 85.0 89.5 4.568 5.104 0.536 31 7 yes 1.750 3 9
1 50 SER QB 86 no 45.0 51.5 0.001 0.002 0.001 16 8 no 0.065 0 0
1 51 GLY QA 153 no 100.0 99.5 1.082 1.088 0.006 7 5 no 0.337 0 0
1 52 LYS QB 94 no 100.0 99.0 0.793 0.801 0.008 15 7 no 0.125 0 0
1 52 LYS QD 188 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LYS QG 126 no 95.0 93.5 0.755 0.807 0.052 11 6 yes 1.018 1 1
1 53 SER QB 48 yes 75.0 36.6 0.233 0.638 0.405 20 9 yes 1.061 1 3
1 54 GLY QA 91 no 100.0 99.6 0.173 0.173 0.001 15 5 no 0.077 0 0
1 55 LEU QB 38 no 85.0 99.2 0.067 0.068 0.001 22 12 no 0.055 0 0
1 55 LEU QD 7 no 75.0 63.7 5.110 8.018 2.908 39 28 yes 2.179 18 35
1 56 VAL QG 2 no 100.0 99.8 8.564 8.577 0.013 51 33 no 0.371 0 0
1 57 PRO QB 104 no 75.0 96.2 0.589 0.613 0.024 14 8 no 0.333 0 0
1 57 PRO QD 40 no 15.0 100.0 0.004 0.004 0.000 22 14 no 0.000 0 0
1 57 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 59 GLN QB 110 no 85.0 86.8 0.107 0.124 0.016 13 11 no 0.406 0 0
1 59 GLN QE 187 no 10.0 100.0 0.004 0.004 0.000 2 2 no 0.000 0 0
1 59 GLN QG 98 yes 90.0 86.8 0.109 0.126 0.017 15 14 no 0.406 0 0
1 60 PHE QB 47 no 100.0 100.0 1.161 1.161 0.000 20 6 no 0.020 0 0
1 61 ILE QG 18 no 25.0 100.0 0.001 0.001 0.000 27 11 no 0.000 0 0
1 62 GLU QB 93 no 80.0 93.6 0.213 0.228 0.014 15 7 no 0.327 0 0
1 63 PRO QB 109 no 85.0 50.6 0.007 0.014 0.007 13 8 no 0.256 0 0
1 63 PRO QD 37 no 30.0 94.0 0.053 0.056 0.003 22 10 no 0.142 0 0
1 63 PRO QG 71 no 85.0 98.6 0.042 0.043 0.001 17 8 no 0.634 0 1
1 64 VAL QG 158 no 40.0 6.3 0.085 1.341 1.256 6 2 yes 2.244 10 11
1 65 ARG QB 143 no 75.0 45.8 0.036 0.078 0.042 8 1 no 0.535 0 1
1 65 ARG QD 203 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 ASP QB 175 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 67 LYS QD 202 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 68 LYS QB 142 no 35.0 4.5 0.000 0.008 0.008 9 9 no 0.235 0 0
1 68 LYS QD 146 no 45.0 10.2 0.041 0.405 0.364 8 3 yes 1.381 3 6
1 68 LYS QE 201 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 LYS QG 178 no 80.0 100.0 0.005 0.005 0.000 3 3 no 0.000 0 0
1 71 GLU QB 200 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 1 MET QB 78 no 55.0 48.6 0.575 1.183 0.608 17 11 yes 1.607 11 11
2 1 MET QG 23 no 75.0 93.6 1.357 1.450 0.093 25 14 no 0.689 0 2
2 2 GLN QB 92 no 100.0 99.9 0.034 0.034 0.000 15 7 no 0.508 0 1
2 2 GLN QE 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 2 GLN QG 96 no 10.0 44.3 0.004 0.009 0.005 15 10 no 0.260 0 0
2 3 ILE QG 35 no 25.0 14.2 0.035 0.245 0.210 22 8 no 0.016 0 0
2 4 PHE QB 99 no 95.0 75.8 0.002 0.003 0.001 14 0 no 0.240 0 0
2 5 VAL QG 21 no 70.0 78.1 4.084 5.230 1.146 27 18 yes 1.755 6 13
2 6 LYS QB 19 no 45.0 77.5 0.268 0.346 0.078 27 16 no 0.735 0 3
2 6 LYS QE 198 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 6 LYS QG 41 no 60.0 61.3 0.417 0.680 0.263 22 15 yes 1.584 6 11
2 8 LEU QB 112 no 50.0 14.3 0.143 1.001 0.857 12 3 no 0.684 0 3
2 8 LEU QD 191 no 30.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
2 10 GLY QA 174 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 11 LYS QB 77 no 90.0 93.0 0.827 0.890 0.063 17 10 no 0.781 0 2
2 11 LYS QD 197 no 90.0 82.9 0.014 0.017 0.003 1 1 no 0.508 0 1
2 11 LYS QG 73 no 60.0 29.9 0.016 0.053 0.037 17 9 no 0.501 0 1
2 13 ILE QG 46 no 75.0 58.7 0.081 0.139 0.057 21 11 no 0.735 0 1
2 15 LEU QB 70 no 100.0 98.6 1.158 1.175 0.017 17 8 no 0.059 0 0
2 15 LEU QD 11 no 100.0 99.1 3.245 3.275 0.030 33 25 no 0.360 0 0
2 16 GLU QB 97 no 30.0 41.8 0.006 0.014 0.008 15 11 no 0.367 0 0
2 16 GLU QG 128 no 30.0 14.4 0.000 0.003 0.003 11 9 no 0.109 0 0
2 17 VAL QG 1 no 100.0 97.2 10.556 10.855 0.299 52 34 yes 1.160 1 8
2 18 GLU QB 84 no 95.0 97.4 0.299 0.307 0.008 16 6 no 0.294 0 0
2 18 GLU QG 162 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 19 SER QB 190 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 SER QB 137 no 75.0 91.2 0.252 0.277 0.024 9 3 no 0.650 0 1
2 21 ASP QB 39 yes 95.0 51.5 0.365 0.708 0.344 22 14 no 0.294 0 0
2 23 ILE QG 83 no 15.0 96.8 0.075 0.077 0.002 16 5 no 0.147 0 0
2 25 ASN QB 114 no 95.0 100.0 0.867 0.868 0.000 12 4 no 0.045 0 0
2 25 ASN QD 169 no 5.0 4.7 0.001 0.024 0.023 4 2 no 0.658 0 1
2 26 VAL QG 12 yes 100.0 99.2 5.663 5.708 0.044 32 18 no 0.352 0 0
2 27 LYS QB 31 no 5.0 43.8 0.030 0.068 0.039 23 12 no 0.270 0 0
2 27 LYS QD 161 no 65.0 80.5 0.156 0.194 0.038 6 6 no 0.689 0 1
2 27 LYS QE 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 27 LYS QG 20 no 95.0 79.7 0.355 0.446 0.091 27 18 yes 1.242 1 1
2 28 SER QB 186 no 50.0 54.5 0.135 0.248 0.113 2 2 no 0.232 0 0
2 29 LYS QB 28 no 100.0 95.0 0.052 0.054 0.003 24 14 no 0.114 0 0
2 29 LYS QD 34 no 90.0 86.9 0.173 0.199 0.026 23 21 no 0.604 0 1
2 29 LYS QE 53 yes 75.0 79.5 0.110 0.138 0.028 20 19 no 0.658 0 1
2 29 LYS QG 25 no 100.0 99.9 0.238 0.238 0.000 25 20 no 0.018 0 0
2 30 ILE QG 44 no 95.0 90.0 0.305 0.339 0.034 21 10 no 0.741 0 1
2 31 GLN QB 24 no 95.0 76.0 0.588 0.774 0.186 25 18 yes 1.240 1 4
2 31 GLN QE 163 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 31 GLN QG 64 no 90.0 96.0 0.059 0.062 0.002 18 14 no 0.735 0 2
2 32 ASP QB 129 no 100.0 100.0 0.071 0.071 0.000 10 2 no 0.000 0 0
2 33 LYS QB 59 no 100.0 100.0 0.544 0.545 0.000 18 6 no 0.046 0 0
2 33 LYS QD 118 yes 75.0 81.9 0.115 0.141 0.025 12 6 no 0.548 0 1
2 33 LYS QE 155 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
2 33 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 34 GLU QB 33 no 70.0 92.8 0.059 0.064 0.005 23 16 no 0.164 0 0
2 34 GLU QG 107 no 65.0 80.8 0.319 0.395 0.076 14 9 no 0.781 0 2
2 35 GLY QA 167 no 15.0 100.0 0.036 0.036 0.000 4 1 no 0.000 0 0
2 36 ILE QG 27 no 100.0 98.7 1.069 1.083 0.014 24 12 no 0.197 0 0
2 37 PRO QB 72 no 95.0 94.5 0.403 0.426 0.024 17 9 no 0.407 0 0
2 37 PRO QD 85 no 100.0 89.4 0.359 0.402 0.043 16 8 no 0.852 0 1
2 37 PRO QG 196 no 15.0 83.5 0.001 0.001 0.000 1 1 no 0.053 0 0
2 38 PRO QB 63 no 100.0 99.7 0.217 0.218 0.001 18 14 no 0.092 0 0
2 38 PRO QG 69 no 100.0 99.9 1.249 1.250 0.001 17 8 no 0.075 0 0
2 39 ASP QB 166 no 50.0 35.6 0.015 0.043 0.028 4 1 no 0.323 0 0
2 40 GLN QB 117 no 90.0 66.6 0.531 0.796 0.266 12 6 no 0.852 0 2
2 40 GLN QE 159 no 100.0 98.5 2.790 2.834 0.044 6 3 no 0.551 0 1
2 40 GLN QG 195 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 41 GLN QB 51 no 50.0 20.0 0.216 1.084 0.868 20 15 no 0.714 0 5
2 41 GLN QE 36 yes 100.0 100.0 0.752 0.752 0.000 22 9 no 0.031 0 0
2 41 GLN QG 15 no 95.0 94.3 1.184 1.257 0.072 31 22 no 0.922 0 2
2 42 ARG QB 185 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 42 ARG QD 148 no 75.0 83.3 0.373 0.447 0.075 8 5 no 0.852 0 2
2 42 ARG QG 111 no 45.0 35.5 0.022 0.061 0.039 13 12 no 0.540 0 1
2 43 LEU QB 61 no 65.0 71.5 0.173 0.243 0.069 18 12 yes 1.375 2 2
2 43 LEU QD 106 no 75.0 73.4 0.010 0.013 0.003 14 9 no 0.081 0 0
2 44 ILE QG 81 no 55.0 38.1 0.039 0.103 0.063 16 4 no 0.791 0 4
2 45 PHE QB 58 yes 95.0 99.9 0.307 0.308 0.000 18 6 no 0.080 0 0
2 47 GLY QA 156 no 20.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
2 48 LYS QD 194 no 85.0 0.6 0.001 0.220 0.219 1 1 no 0.000 0 0
2 49 GLN QB 177 no 10.0 24.9 0.001 0.003 0.002 3 3 no 0.205 0 0
2 49 GLN QE 171 no 100.0 100.0 0.008 0.008 0.000 4 3 no 0.272 0 0
2 49 GLN QG 113 no 20.0 98.6 0.085 0.086 0.001 12 4 no 0.118 0 0
2 50 LEU QB 45 yes 90.0 96.2 0.378 0.393 0.015 21 11 no 0.306 0 0
2 50 LEU QD 10 no 65.0 60.2 1.627 2.703 1.076 34 17 yes 1.659 8 15
2 51 GLU QB 123 no 85.0 28.4 0.049 0.174 0.125 11 5 yes 1.239 1 2
2 51 GLU QG 151 no 75.0 39.9 0.002 0.005 0.003 7 4 no 0.170 0 0
2 52 ASP QB 139 no 85.0 41.5 0.018 0.042 0.025 9 4 no 0.689 0 1
2 53 GLY QA 181 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.297 0 0
2 54 ARG QB 76 no 100.0 99.0 0.146 0.147 0.001 17 10 no 0.158 0 0
2 54 ARG QD 127 no 40.0 79.1 0.297 0.375 0.078 11 8 no 0.979 0 2
2 54 ARG QG 95 no 30.0 44.3 0.020 0.045 0.025 15 9 no 0.508 0 1
2 56 LEU QB 43 no 40.0 85.6 0.012 0.014 0.002 21 7 no 0.070 0 0
2 56 LEU QD 14 no 40.0 31.9 0.149 0.466 0.318 31 15 yes 2.011 2 9
2 57 SER QB 122 no 90.0 87.9 0.428 0.486 0.059 11 3 no 0.650 0 1
2 58 ASP QB 135 no 40.0 53.6 0.092 0.171 0.079 9 2 no 0.979 0 2
2 59 TYR QB 67 no 100.0 100.0 0.392 0.392 0.000 17 4 no 0.017 0 0
2 60 ASN QB 150 yes 75.0 60.6 0.192 0.316 0.124 7 2 yes 1.162 1 4
2 60 ASN QD 184 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 61 ILE QG 100 no 100.0 100.0 0.107 0.107 0.000 14 2 no 0.017 0 0
2 62 GLN QB 136 no 85.0 65.7 0.070 0.106 0.036 9 3 no 0.546 0 1
2 62 GLN QG 168 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 63 LYS QB 102 no 90.0 87.6 0.455 0.519 0.064 14 6 no 0.812 0 2
2 64 GLU QB 131 no 85.0 79.1 0.025 0.032 0.007 10 3 no 0.597 0 1
2 65 SER QB 89 no 65.0 74.7 0.160 0.215 0.054 15 2 no 0.568 0 1
2 67 LEU QB 170 no 10.0 15.9 0.001 0.004 0.003 4 3 no 0.000 0 0
2 67 LEU QD 125 no 85.0 90.3 1.805 1.998 0.193 11 6 no 0.568 0 1
2 68 HIS QB 144 no 100.0 100.0 0.322 0.322 0.000 8 2 no 0.000 0 0
2 69 LEU QB 30 no 100.0 61.8 0.447 0.723 0.276 23 12 no 0.050 0 0
2 69 LEU QD 8 no 100.0 95.1 3.912 4.114 0.202 38 26 yes 1.558 1 4
2 70 VAL QG 90 no 100.0 99.9 1.277 1.278 0.001 15 5 no 0.070 0 0
2 71 LEU QB 62 no 75.0 50.2 0.023 0.046 0.023 18 14 no 0.468 0 0
2 71 LEU QD 26 no 70.0 15.9 0.227 1.427 1.200 24 12 yes 2.497 8 16
2 72 ARG QB 75 no 45.0 96.0 0.109 0.114 0.005 17 10 no 0.244 0 0
2 72 ARG QD 182 no 65.0 24.4 0.001 0.005 0.004 2 1 no 0.150 0 0
2 72 ARG QG 124 no 45.0 54.5 0.049 0.089 0.041 11 6 yes 1.100 1 2
2 73 LEU QB 138 no 90.0 87.3 0.086 0.098 0.012 9 4 no 0.390 0 0
2 73 LEU QD 140 no 15.0 98.7 0.003 0.003 0.000 9 5 no 0.020 0 0
2 74 ARG QB 134 no 10.0 99.3 0.001 0.001 0.000 10 7 no 0.011 0 0
2 74 ARG QD 193 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 74 ARG QG 183 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
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