NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605353 |
2n5g   |
6999 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 210
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.763
_Stereo_assign_list.Total_e_high_states 96.935
_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 2 LYS QB 175 yes 80.0 81.7 0.118 0.144 0.026 4 0 no 0.360 0 0
1 2 LYS QE 210 no 100.0 98.9 0.029 0.029 0.000 2 2 no 0.529 0 2
1 2 LYS QG 148 yes 75.0 72.4 0.169 0.234 0.064 6 2 no 0.595 0 4
1 3 LYS QB 20 no 50.0 21.2 0.056 0.263 0.207 20 8 no 0.624 0 4
1 3 LYS QD 62 no 50.0 4.1 0.012 0.281 0.269 12 6 no 0.644 0 8
1 3 LYS QG 61 no 70.0 92.9 0.242 0.261 0.018 12 6 no 0.370 0 0
1 4 ARG QB 30 no 65.0 56.0 1.305 2.331 1.026 16 6 yes 1.527 22 22
1 4 ARG QD 19 no 60.0 90.5 0.567 0.626 0.059 20 8 no 0.735 0 2
1 4 ARG QG 2 no 70.0 85.7 7.731 9.024 1.294 30 16 yes 1.764 10 12
1 5 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 GLU QB 88 no 85.0 88.5 0.045 0.051 0.006 10 2 no 0.430 0 0
1 7 GLU QG 145 no 65.0 30.1 0.021 0.070 0.049 6 0 no 0.425 0 0
1 8 SER QB 144 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.099 0 0
1 10 PHE QB 42 no 100.0 100.0 0.001 0.001 0.000 14 0 no 0.080 0 0
1 11 GLN QB 116 no 85.0 93.0 1.037 1.115 0.078 8 2 no 0.722 0 2
1 11 GLN QE 209 no 15.0 99.3 0.514 0.518 0.004 2 2 no 0.180 0 0
1 11 GLN QG 143 no 70.0 30.2 0.086 0.285 0.199 6 0 no 0.680 0 8
1 12 GLU QB 56 no 95.0 94.6 0.124 0.131 0.007 12 0 no 0.147 0 0
1 12 GLU QG 142 no 80.0 53.9 0.092 0.171 0.079 6 0 no 0.415 0 0
1 14 ILE QG 6 no 100.0 99.4 2.016 2.027 0.011 26 2 no 0.180 0 0
1 15 GLN QB 72 no 90.0 98.2 1.020 1.039 0.019 10 0 no 0.322 0 0
1 15 GLN QE 183 no 55.0 100.0 0.150 0.150 0.000 4 4 no 0.000 0 0
1 15 GLN QG 96 no 70.0 16.7 0.030 0.180 0.150 10 4 no 0.665 0 10
1 16 GLY QA 87 no 95.0 99.2 0.006 0.006 0.000 10 2 no 0.139 0 0
1 17 LEU QB 4 no 100.0 99.9 2.227 2.228 0.001 28 2 no 0.068 0 0
1 18 GLU QB 108 no 65.0 87.0 0.062 0.072 0.009 8 0 no 0.178 0 0
1 18 GLU QG 181 no 15.0 46.3 0.046 0.098 0.053 4 2 no 0.602 0 2
1 20 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 22 GLN QB 141 no 75.0 62.0 0.069 0.111 0.042 6 0 no 0.528 0 2
1 24 ILE QG 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 115 no 65.0 67.7 1.423 2.103 0.680 8 2 yes 1.214 6 14
1 25 GLU QG 174 no 40.0 29.2 0.041 0.142 0.101 4 0 no 0.580 0 4
1 26 ILE QG 95 no 90.0 66.7 0.514 0.771 0.257 10 4 no 0.979 0 8
1 28 ARG QB 86 no 50.0 90.1 0.008 0.008 0.001 10 2 no 0.087 0 0
1 28 ARG QD 208 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 ARG QG 94 no 5.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 GLY QA 32 no 60.0 49.2 0.120 0.244 0.124 16 8 no 0.946 0 6
1 31 LEU QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 8 no 95.0 88.3 1.038 1.175 0.137 26 10 no 0.524 0 2
1 34 GLY QA 41 no 100.0 94.4 0.132 0.139 0.008 14 0 no 0.122 0 0
1 36 PRO QB 180 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 GLN QB 85 no 20.0 99.8 0.021 0.021 0.000 10 2 no 0.020 0 0
1 37 GLN QG 173 no 5.0 100.0 0.204 0.204 0.000 4 0 no 0.025 0 0
1 40 PHE QB 71 no 35.0 85.7 0.055 0.065 0.009 10 0 no 0.502 0 2
1 43 SER QB 107 no 70.0 96.5 1.590 1.647 0.058 8 0 no 0.747 0 2
1 44 LEU QB 54 no 75.0 3.0 0.001 0.020 0.019 12 0 no 0.340 0 0
1 45 GLY QA 70 no 100.0 100.0 0.023 0.023 0.000 10 0 no 0.000 0 0
1 46 LEU QB 24 no 100.0 94.3 1.697 1.800 0.103 18 2 no 0.869 0 4
1 48 ARG QB 172 no 95.0 82.3 0.000 0.000 0.000 4 0 no 0.021 0 0
1 48 ARG QD 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QG 170 no 95.0 94.5 0.004 0.004 0.000 4 0 no 0.186 0 0
1 49 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 26 no 75.0 56.0 1.028 1.835 0.807 16 0 no 0.938 0 28
1 53 GLN QB 84 no 85.0 90.7 0.117 0.129 0.012 10 2 no 0.174 0 0
1 53 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 53 GLN QG 44 no 60.0 33.4 0.037 0.112 0.074 14 8 no 0.752 0 4
1 56 HIS QB 140 no 85.0 89.9 1.222 1.359 0.137 6 0 no 0.795 0 4
1 57 ARG QB 12 no 100.0 92.3 0.741 0.803 0.061 22 8 no 0.602 0 2
1 57 ARG QD 100 no 65.0 76.2 0.134 0.176 0.042 10 6 no 0.537 0 2
1 57 ARG QG 60 no 80.0 44.1 0.012 0.027 0.015 12 6 no 0.356 0 0
1 59 TRP QB 139 no 100.0 100.0 0.065 0.065 0.000 6 0 no 0.000 0 0
1 62 PHE QB 22 no 10.0 100.0 0.001 0.001 0.000 18 0 no 0.000 0 0
1 63 GLU QB 53 yes 100.0 100.0 1.611 1.611 0.000 12 0 no 0.021 0 0
1 64 ASP QB 138 no 85.0 89.1 0.019 0.021 0.002 6 0 no 0.114 0 0
1 65 LYS QB 83 no 35.0 100.0 0.004 0.004 0.000 10 2 no 0.000 0 0
1 65 LYS QD 179 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 LYS QG 137 yes 75.0 74.5 0.198 0.266 0.068 6 0 no 0.591 0 2
1 66 ASN QB 28 no 45.0 15.0 0.050 0.333 0.283 16 2 yes 1.045 2 8
1 66 ASN QD 82 no 55.0 97.0 0.623 0.643 0.019 10 2 no 0.285 0 0
1 68 PRO QB 36 no 100.0 84.8 0.207 0.244 0.037 16 12 no 0.437 0 0
1 68 PRO QD 14 no 100.0 99.2 0.301 0.304 0.002 22 16 no 0.156 0 0
1 68 PRO QG 34 no 50.0 100.0 0.195 0.195 0.000 16 10 no 0.000 0 0
1 69 GLU QB 81 no 75.0 37.0 0.023 0.062 0.039 10 2 no 0.437 0 0
1 69 GLU QG 136 no 50.0 24.0 0.042 0.174 0.132 6 0 no 0.543 0 2
1 70 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 TYR QB 52 no 15.0 59.5 0.001 0.001 0.000 12 0 no 0.059 0 0
1 73 ARG QB 106 no 75.0 12.0 0.010 0.084 0.074 8 0 no 0.758 0 2
1 79 PRO QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 87 ARG QB 197 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.204 0 0
1 88 LYS QB 134 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 89 TRP QB 114 no 100.0 100.0 0.005 0.005 0.000 8 2 no 0.181 0 0
1 90 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ASP QB 10 no 60.0 81.6 1.243 1.523 0.280 24 0 no 0.592 0 6
1 94 LYS QB 93 no 45.0 100.0 0.207 0.207 0.000 10 4 no 0.000 0 0
1 94 LYS QD 196 no 35.0 90.9 0.066 0.073 0.007 2 0 no 0.160 0 0
1 94 LYS QG 150 no 40.0 35.8 0.337 0.943 0.605 6 6 yes 1.029 2 4
1 95 LYS QB 16 no 95.0 99.0 0.038 0.038 0.000 20 4 no 0.258 0 0
1 95 LYS QD 207 yes 85.0 16.8 0.118 0.703 0.585 2 2 no 0.874 0 2
1 95 LYS QE 167 no 40.0 21.5 0.179 0.833 0.654 4 0 yes 1.683 4 10
1 95 LYS QG 69 no 65.0 96.0 0.485 0.505 0.020 10 0 no 0.287 0 0
1 96 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QD 195 no 30.0 67.2 0.051 0.075 0.025 2 0 no 0.353 0 0
1 97 GLN QB 165 no 90.0 93.0 0.279 0.300 0.021 4 0 no 0.322 0 0
1 97 GLN QE 118 no 85.0 10.2 0.094 0.923 0.829 8 8 yes 2.025 4 10
1 97 GLN QG 99 no 85.0 45.5 0.186 0.409 0.223 10 6 no 0.940 0 4
1 98 GLU QB 68 no 60.0 97.0 0.491 0.507 0.015 10 0 no 0.222 0 0
1 98 GLU QG 113 no 60.0 0.7 0.001 0.084 0.083 8 2 no 0.481 0 0
1 100 LYS QB 164 no 60.0 68.0 0.111 0.163 0.052 4 0 no 0.543 0 2
1 100 LYS QD 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QE 206 no 20.0 23.2 0.213 0.916 0.703 2 2 yes 1.710 4 6
1 100 LYS QG 193 no 25.0 27.9 0.018 0.064 0.046 2 0 no 0.600 0 2
1 101 ARG QG 163 no 55.0 29.9 0.186 0.623 0.437 4 0 no 0.844 0 18
2 2 LYS QB 162 yes 85.0 78.3 0.113 0.144 0.031 4 0 no 0.463 0 0
2 2 LYS QE 205 no 15.0 55.9 0.020 0.035 0.016 2 2 no 0.310 0 0
2 2 LYS QG 147 no 45.0 68.8 0.123 0.179 0.056 6 2 no 0.387 0 0
2 3 LYS QB 18 no 55.0 23.1 0.046 0.199 0.153 20 8 no 0.598 0 2
2 3 LYS QD 59 no 55.0 67.9 0.314 0.462 0.148 12 6 no 0.598 0 2
2 3 LYS QG 58 no 50.0 93.2 0.264 0.283 0.019 12 6 no 0.419 0 0
2 4 ARG QB 29 no 70.0 50.9 1.040 2.041 1.002 16 6 yes 1.486 20 20
2 4 ARG QD 17 no 55.0 88.2 0.593 0.673 0.080 20 8 no 0.849 0 2
2 4 ARG QG 1 no 75.0 85.6 8.822 10.307 1.485 30 16 yes 1.881 10 14
2 5 LEU QB 132 no 5.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
2 7 GLU QB 80 no 80.0 13.8 0.005 0.033 0.028 10 2 no 0.314 0 0
2 7 GLU QG 131 no 70.0 87.8 0.105 0.120 0.015 6 0 no 0.478 0 0
2 8 SER QB 130 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.084 0 0
2 10 PHE QB 39 no 100.0 100.0 0.004 0.004 0.000 14 0 no 0.179 0 0
2 11 GLN QB 112 no 80.0 95.7 0.931 0.973 0.042 8 2 no 0.397 0 0
2 11 GLN QE 204 no 15.0 84.3 0.382 0.453 0.071 2 2 no 0.701 0 2
2 11 GLN QG 129 no 85.0 66.3 0.244 0.368 0.124 6 0 no 0.679 0 4
2 12 GLU QB 50 no 80.0 91.3 0.098 0.107 0.009 12 0 no 0.124 0 0
2 12 GLU QG 128 yes 90.0 60.8 0.125 0.206 0.081 6 0 no 0.639 0 4
2 14 ILE QG 5 no 95.0 96.7 2.307 2.387 0.079 26 2 no 0.701 0 2
2 15 GLN QB 67 no 90.0 97.0 1.204 1.241 0.037 10 0 no 0.400 0 0
2 15 GLN QE 182 no 50.0 100.0 0.177 0.177 0.000 4 4 no 0.000 0 0
2 15 GLN QG 92 no 60.0 27.8 0.065 0.233 0.168 10 4 no 0.828 0 8
2 16 GLY QA 79 no 100.0 100.0 0.010 0.010 0.000 10 2 no 0.127 0 0
2 17 LEU QB 3 no 100.0 99.9 2.334 2.337 0.003 28 2 no 0.109 0 0
2 18 GLU QB 105 no 65.0 78.2 0.036 0.046 0.010 8 0 no 0.194 0 0
2 18 GLU QG 178 no 70.0 51.8 0.166 0.320 0.154 4 2 no 0.841 0 4
2 20 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 22 GLN QB 127 no 80.0 73.8 0.073 0.098 0.026 6 0 no 0.376 0 0
2 24 ILE QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 GLU QB 111 no 80.0 82.1 2.032 2.476 0.444 8 2 yes 1.341 4 8
2 25 GLU QG 161 no 35.0 57.9 0.086 0.149 0.063 4 0 no 0.603 0 2
2 26 ILE QG 91 no 90.0 66.2 0.383 0.578 0.195 10 4 no 0.938 0 4
2 28 ARG QB 78 no 55.0 96.8 0.018 0.019 0.001 10 2 no 0.075 0 0
2 28 ARG QD 203 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 28 ARG QG 90 no 5.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 29 GLY QA 31 yes 100.0 86.7 0.331 0.382 0.051 16 8 no 0.690 0 2
2 31 LEU QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 ASP QB 7 no 95.0 74.3 0.827 1.113 0.286 26 10 no 0.690 0 2
2 34 GLY QA 38 no 100.0 93.2 0.136 0.145 0.010 14 0 no 0.117 0 0
2 36 PRO QB 177 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 37 GLN QB 77 no 15.0 100.0 0.009 0.009 0.000 10 2 no 0.000 0 0
2 37 GLN QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 PHE QB 66 no 55.0 88.7 0.071 0.081 0.009 10 0 no 0.493 0 0
2 43 SER QB 104 no 70.0 91.2 1.278 1.402 0.124 8 0 yes 1.108 2 2
2 44 LEU QB 48 no 55.0 65.4 0.045 0.069 0.024 12 0 no 0.451 0 0
2 45 GLY QA 65 no 100.0 100.0 0.019 0.019 0.000 10 0 no 0.000 0 0
2 46 LEU QB 23 no 100.0 98.5 1.918 1.947 0.029 18 2 no 0.399 0 0
2 48 ARG QB 159 no 90.0 80.1 0.016 0.020 0.004 4 0 no 0.388 0 0
2 48 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 48 ARG QG 157 no 90.0 58.1 0.003 0.005 0.002 4 0 no 0.152 0 0
2 49 GLY QA 156 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.126 0 0
2 52 SER QB 25 no 90.0 89.5 2.351 2.629 0.277 16 0 no 0.971 0 10
2 53 GLN QB 76 no 80.0 95.4 0.079 0.083 0.004 10 2 no 0.123 0 0
2 53 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
2 53 GLN QG 43 no 85.0 72.8 0.088 0.121 0.033 14 8 no 0.557 0 6
2 56 HIS QB 126 no 85.0 81.8 0.779 0.953 0.174 6 0 no 0.863 0 4
2 57 ARG QB 11 no 95.0 67.8 0.731 1.077 0.346 22 8 yes 1.092 2 8
2 57 ARG QD 98 no 45.0 13.3 0.015 0.116 0.100 10 6 no 0.539 0 2
2 57 ARG QG 57 no 80.0 20.7 0.009 0.041 0.033 12 6 no 0.400 0 0
2 59 TRP QB 125 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
2 62 PHE QB 21 no 10.0 70.7 0.000 0.000 0.000 18 0 no 0.028 0 0
2 63 GLU QB 47 yes 100.0 100.0 1.485 1.486 0.000 12 0 no 0.020 0 0
2 64 ASP QB 124 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
2 65 LYS QB 75 no 35.0 98.2 0.004 0.004 0.000 10 2 no 0.021 0 0
2 65 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 65 LYS QG 123 no 55.0 68.6 0.154 0.225 0.071 6 0 no 0.672 0 10
2 66 ASN QB 27 no 60.0 45.1 0.119 0.264 0.145 16 2 no 0.847 0 4
2 66 ASN QD 74 no 70.0 98.1 0.555 0.565 0.011 10 2 no 0.186 0 0
2 68 PRO QB 35 no 100.0 99.5 0.172 0.173 0.001 16 12 no 0.076 0 0
2 68 PRO QD 13 no 100.0 98.7 0.259 0.262 0.003 22 16 no 0.184 0 0
2 68 PRO QG 33 no 40.0 100.0 0.185 0.185 0.000 16 10 no 0.000 0 0
2 69 GLU QB 73 no 85.0 90.0 0.053 0.059 0.006 10 2 no 0.153 0 0
2 69 GLU QG 122 no 45.0 22.6 0.099 0.436 0.337 6 0 no 0.870 0 10
2 70 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 71 TYR QB 46 no 85.0 27.3 0.000 0.001 0.001 12 0 no 0.104 0 0
2 73 ARG QB 103 no 90.0 73.5 0.067 0.091 0.024 8 0 no 0.798 0 2
2 79 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 80 GLU QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 84 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 87 ARG QB 189 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.206 0 0
2 88 LYS QB 120 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.040 0 0
2 89 TRP QB 110 no 100.0 100.0 0.006 0.006 0.000 8 2 no 0.155 0 0
2 90 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 92 ASP QB 9 no 70.0 96.6 1.871 1.936 0.065 24 0 no 0.436 0 0
2 94 LYS QB 89 no 50.0 100.0 0.184 0.184 0.000 10 4 no 0.000 0 0
2 94 LYS QD 188 no 85.0 40.8 0.031 0.075 0.044 2 0 no 0.643 0 4
2 94 LYS QG 149 no 40.0 37.2 0.388 1.045 0.656 6 6 no 0.989 0 4
2 95 LYS QB 15 no 85.0 25.1 0.012 0.050 0.037 20 4 no 0.286 0 0
2 95 LYS QD 202 yes 95.0 49.9 0.145 0.291 0.146 2 2 no 0.000 0 0
2 95 LYS QE 154 no 40.0 53.3 0.787 1.477 0.690 4 0 yes 1.284 4 14
2 95 LYS QG 64 no 45.0 79.9 0.272 0.341 0.068 10 0 no 0.417 0 0
2 96 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 96 LYS QD 187 no 40.0 78.2 0.049 0.062 0.014 2 0 no 0.333 0 0
2 97 GLN QB 152 no 90.0 93.0 0.279 0.300 0.021 4 0 no 0.334 0 0
2 97 GLN QE 117 no 25.0 6.2 0.068 1.088 1.020 8 8 yes 2.394 4 12
2 97 GLN QG 97 no 90.0 16.7 0.044 0.261 0.218 10 6 no 0.927 0 6
2 98 GLU QB 63 no 70.0 96.6 0.656 0.680 0.023 10 0 no 0.278 0 0
2 98 GLU QG 109 no 65.0 50.4 0.054 0.108 0.054 8 2 no 0.547 0 2
2 100 LYS QB 151 no 50.0 75.3 0.115 0.153 0.038 4 0 no 0.453 0 0
2 100 LYS QD 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 100 LYS QE 201 no 25.0 44.7 0.235 0.526 0.291 2 2 yes 1.207 2 2
2 100 LYS QG 185 no 40.0 78.3 0.087 0.111 0.024 2 0 no 0.284 0 0
2 101 ARG QG 184 no 60.0 57.9 0.200 0.345 0.146 2 0 yes 1.138 4 6
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