NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
410202 |
1zxf   |
6726 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zxf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 220
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 13.2
_Stereo_assign_list.Deassign_count 63
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 70.121
_Stereo_assign_list.Total_e_high_states 403.263
_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 ASN QB 118 no 75.0 69.5 0.976 1.403 0.427 6 2 no 0.894 0 4
1 1 ASN QD 178 no 70.0 81.3 0.711 0.874 0.163 3 3 no 0.750 0 2
1 2 TYR QB 211 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 3 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QB 141 no 100.0 99.4 0.277 0.279 0.002 5 2 no 0.151 0 0
1 4 PRO QD 140 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.083 0 0
1 4 PRO QG 210 no 90.0 90.0 0.020 0.022 0.002 1 0 no 0.192 0 0
1 5 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 VAL QG 17 no 65.0 40.9 2.342 5.731 3.389 21 6 yes 2.094 26 38
1 7 ARG QB 124 yes 100.0 85.5 0.640 0.749 0.109 6 3 no 0.894 0 4
1 7 ARG QG 111 no 100.0 70.2 1.081 1.540 0.459 7 5 no 0.925 0 3
1 8 HIS QB 64 no 80.0 88.8 1.105 1.244 0.139 10 3 no 0.810 0 4
1 10 VAL QG 12 no 70.0 48.5 5.658 11.676 6.018 27 10 yes 2.543 35 66
1 12 VAL QG 3 no 90.0 83.9 12.353 14.732 2.379 39 8 yes 1.857 16 40
1 13 LYS QB 108 no 60.0 0.0 0.000 0.053 0.053 7 3 no 0.407 0 0
1 13 LYS QD 198 no 50.0 68.2 0.603 0.884 0.281 2 2 no 0.407 0 0
1 13 LYS QE 185 no 45.0 100.0 0.128 0.128 0.000 2 0 no 0.000 0 0
1 13 LYS QG 87 no 90.0 64.4 0.901 1.400 0.499 9 5 yes 1.623 3 9
1 15 ASP QB 39 no 100.0 99.9 0.223 0.223 0.000 13 4 no 0.050 0 0
1 16 ARG QB 176 yes 100.0 98.2 0.791 0.806 0.015 3 2 no 0.198 0 0
1 16 ARG QD 32 no 100.0 99.8 7.366 7.378 0.012 15 3 no 0.191 0 0
1 16 ARG QG 107 yes 100.0 100.0 2.407 2.408 0.001 7 3 no 0.101 0 0
1 17 LYS QB 155 no 25.0 37.6 0.018 0.047 0.030 4 1 no 0.693 0 1
1 17 LYS QD 169 no 75.0 46.7 0.086 0.184 0.098 3 0 no 0.867 0 6
1 17 LYS QE 197 no 100.0 100.0 0.030 0.030 0.000 2 2 no 0.693 0 1
1 17 LYS QG 209 no 5.0 89.9 0.000 0.000 0.000 1 0 no 0.023 0 0
1 20 PHE QB 35 no 100.0 96.9 3.456 3.567 0.111 14 2 no 0.000 0 0
1 21 LYS QB 76 no 85.0 81.1 0.107 0.132 0.025 9 1 no 0.515 0 1
1 21 LYS QD 168 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 LYS QE 220 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QG 106 no 95.0 97.5 3.828 3.924 0.096 7 3 no 0.501 0 1
1 23 PHE QB 75 no 100.0 83.7 2.141 2.558 0.417 9 1 no 0.003 0 0
1 24 LEU QB 41 no 100.0 100.0 0.017 0.017 0.000 13 5 no 0.237 0 0
1 24 LEU QD 4 no 100.0 94.6 13.251 14.009 0.758 37 16 yes 1.204 3 5
1 25 GLU QB 219 no 30.0 86.7 0.003 0.003 0.000 1 1 no 0.000 0 0
1 25 GLU QG 33 no 100.0 92.2 1.803 1.956 0.153 15 8 yes 1.327 2 2
1 26 GLY QA 34 no 100.0 99.8 1.627 1.630 0.003 14 2 no 0.112 0 0
1 27 PHE QB 105 no 55.0 52.0 0.032 0.061 0.029 7 3 no 0.562 0 1
1 28 PRO QB 154 no 100.0 99.0 0.833 0.841 0.008 4 1 no 0.128 0 0
1 28 PRO QD 46 no 100.0 89.6 5.268 5.881 0.613 12 6 yes 1.589 5 8
1 28 PRO QG 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLU QB 218 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 GLU QG 144 no 100.0 99.9 2.981 2.984 0.002 5 3 no 0.133 0 0
1 30 TRP QB 94 yes 85.0 97.3 1.445 1.485 0.040 8 2 no 0.567 0 2
1 31 TRP QB 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 PRO QB 117 no 70.0 100.0 0.157 0.157 0.000 6 2 no 0.000 0 0
1 32 PRO QD 80 no 100.0 96.0 2.060 2.145 0.086 9 2 no 0.255 0 0
1 32 PRO QG 22 yes 100.0 99.0 2.301 2.325 0.024 18 6 no 0.567 0 2
1 33 ASN QB 42 no 100.0 95.4 3.859 4.044 0.184 13 7 no 0.438 0 0
1 33 ASN QD 71 no 100.0 78.3 1.322 1.689 0.367 10 9 yes 1.459 2 7
1 34 ASN QB 57 no 45.0 5.7 0.035 0.609 0.574 11 8 yes 1.095 3 5
1 34 ASN QD 69 no 95.0 94.6 0.372 0.394 0.021 10 6 no 0.438 0 0
1 35 PHE QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 129 no 80.0 96.6 0.148 0.153 0.005 5 0 no 0.196 0 0
1 36 ARG QD 206 no 35.0 75.2 0.114 0.152 0.038 1 0 no 0.551 0 1
1 36 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 39 LYS QB 205 yes 90.0 89.4 0.516 0.577 0.061 1 0 yes 1.075 1 1
1 39 LYS QD 126 no 40.0 55.5 0.830 1.496 0.665 6 5 yes 1.208 1 4
1 39 LYS QE 192 no 75.0 22.1 0.018 0.080 0.062 2 1 no 0.015 0 0
1 39 LYS QG 116 no 15.0 51.8 0.024 0.046 0.022 6 1 no 0.599 0 1
1 40 VAL QG 13 no 80.0 61.4 2.429 3.954 1.525 26 14 yes 2.087 14 24
1 41 GLY QA 84 no 90.0 87.7 0.412 0.470 0.058 9 3 yes 1.069 1 1
1 43 PRO QB 153 no 100.0 99.9 1.488 1.490 0.002 4 1 no 0.100 0 0
1 43 PRO QD 191 no 25.0 100.0 0.041 0.041 0.000 2 1 no 0.000 0 0
1 44 LEU QD 45 yes 90.0 85.2 2.212 2.596 0.384 12 2 yes 1.461 4 4
1 45 GLY QA 85 no 70.0 88.5 0.756 0.855 0.099 9 4 yes 1.088 1 4
1 46 VAL QG 10 no 100.0 99.7 18.025 18.082 0.058 28 9 no 0.410 0 0
1 47 ASP QB 37 no 100.0 99.6 0.788 0.791 0.003 13 2 no 0.151 0 0
1 48 LYS QB 160 no 70.0 92.4 0.008 0.008 0.001 4 3 no 0.397 0 0
1 48 LYS QD 196 no 80.0 80.6 0.609 0.755 0.146 2 2 yes 1.178 1 2
1 48 LYS QE 123 no 55.0 15.7 0.123 0.782 0.659 6 3 yes 1.657 3 6
1 48 LYS QG 177 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 49 LYS QB 135 no 35.0 62.8 0.007 0.011 0.004 5 1 no 0.223 0 0
1 49 LYS QE 204 no 15.0 96.2 0.021 0.022 0.001 1 0 no 0.130 0 0
1 49 LYS QG 122 yes 80.0 79.3 0.294 0.371 0.077 6 3 yes 1.097 1 1
1 50 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 51 GLY QA 21 yes 95.0 98.0 0.779 0.795 0.016 19 3 no 0.424 0 0
1 52 ARG QB 143 no 70.0 64.0 0.642 1.004 0.362 5 3 yes 1.215 2 7
1 52 ARG QD 173 no 70.0 72.4 0.210 0.290 0.080 3 1 yes 1.539 1 6
1 52 ARG QG 175 yes 75.0 68.2 0.172 0.253 0.080 3 2 no 0.719 0 3
1 53 TRP QB 31 yes 100.0 99.9 3.726 3.731 0.005 15 3 no 0.163 0 0
1 55 GLU QB 36 no 60.0 84.0 0.568 0.676 0.108 14 5 no 0.658 0 3
1 55 GLU QG 67 no 75.0 93.3 0.465 0.499 0.034 10 4 no 0.459 0 0
1 56 ILE QG 167 no 100.0 100.0 0.070 0.070 0.000 3 0 no 0.000 0 0
1 57 ASP QB 30 no 85.0 86.0 1.503 1.749 0.246 15 2 yes 1.378 1 6
1 58 GLU QB 183 no 100.0 100.0 0.968 0.968 0.000 2 0 no 0.000 0 0
1 58 GLU QG 93 no 45.0 18.0 0.029 0.160 0.131 8 2 no 0.576 0 1
1 59 GLN QB 97 no 20.0 100.0 0.024 0.024 0.000 8 4 no 0.000 0 0
1 59 GLN QE 55 yes 75.0 33.7 0.206 0.610 0.404 11 5 yes 1.551 2 7
1 59 GLN QG 54 no 45.0 72.4 0.133 0.184 0.051 11 5 no 0.654 0 2
1 60 GLY QA 79 no 100.0 0.0 0.000 0.002 0.002 9 2 no 0.109 0 0
1 61 GLU QG 88 no 80.0 50.1 0.367 0.733 0.366 8 0 yes 1.386 2 7
1 62 GLU QB 113 yes 85.0 73.2 0.233 0.318 0.085 6 0 yes 1.141 1 1
1 62 GLU QG 166 no 65.0 47.8 0.009 0.020 0.010 3 0 no 0.428 0 0
1 63 HIS QB 101 no 80.0 87.0 2.395 2.752 0.356 7 0 yes 1.358 4 5
1 65 PHE QB 203 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.211 0 0
1 66 GLY QA 48 no 100.0 99.9 1.122 1.123 0.001 11 0 no 0.092 0 0
1 67 LEU QB 202 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 LEU QD 8 no 70.0 44.9 6.166 13.737 7.571 30 15 yes 2.490 39 60
1 68 ILE QG 18 no 100.0 100.0 4.523 4.525 0.002 21 7 no 0.162 0 0
1 69 ARG QB 159 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 69 ARG QD 121 yes 75.0 72.9 3.134 4.300 1.166 6 3 yes 1.481 1 1
1 69 ARG QG 190 no 70.0 50.2 0.457 0.912 0.454 2 1 no 0.450 0 0
1 70 LYS QB 78 no 5.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 70 LYS QE 217 no 20.0 48.7 0.277 0.568 0.292 1 1 no 0.295 0 0
1 70 LYS QG 29 no 100.0 99.9 4.041 4.046 0.005 15 2 no 0.142 0 0
1 71 VAL QG 20 no 85.0 93.2 7.749 8.313 0.564 20 6 yes 1.565 5 11
1 72 ASP QB 15 no 100.0 97.5 0.653 0.670 0.017 23 5 no 0.303 0 0
1 73 GLU QB 103 no 95.0 87.7 0.094 0.107 0.013 7 1 no 0.512 0 1
1 73 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 PRO QB 165 no 95.0 93.2 0.011 0.012 0.001 3 0 no 0.378 0 0
1 74 PRO QD 142 no 100.0 99.8 0.283 0.283 0.001 5 3 no 0.101 0 0
1 74 PRO QG 174 yes 100.0 100.0 1.310 1.310 0.000 3 2 no 0.005 0 0
1 75 ASP QB 40 no 100.0 99.9 1.837 1.840 0.002 13 5 no 0.103 0 0
1 77 LEU QB 86 no 100.0 99.8 2.699 2.704 0.005 9 5 no 0.100 0 0
1 77 LEU QD 7 no 90.0 82.4 11.012 13.363 2.351 32 10 yes 2.697 11 14
1 78 VAL QG 9 no 95.0 95.6 19.181 20.055 0.874 29 8 yes 2.389 5 9
1 79 ILE QG 83 no 40.0 94.8 0.215 0.227 0.012 9 3 no 0.465 0 0
1 80 GLY QA 74 no 95.0 100.0 0.232 0.232 0.000 9 1 no 0.000 0 0
1 81 TRP QB 61 yes 100.0 83.9 1.031 1.228 0.198 10 1 no 0.124 0 0
1 82 ARG QB 139 no 70.0 67.0 2.529 3.776 1.247 5 2 yes 1.143 1 3
1 82 ARG QD 216 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 ARG QG 182 no 45.0 29.7 0.291 0.978 0.688 2 0 yes 1.766 7 8
1 83 LEU QB 77 no 65.0 88.9 0.281 0.316 0.035 9 2 no 0.510 0 1
1 83 LEU QD 6 no 70.0 65.7 4.644 7.072 2.428 32 10 yes 1.837 17 44
1 84 ASN QB 59 no 65.0 30.2 0.206 0.681 0.475 11 9 no 0.963 0 1
1 84 ASN QD 47 no 75.0 80.9 1.914 2.368 0.453 12 8 yes 1.422 4 7
1 85 GLY QA 157 no 55.0 34.1 0.215 0.630 0.415 4 2 no 0.947 0 2
1 86 PHE QB 63 no 65.0 11.5 0.044 0.381 0.338 10 3 no 0.947 0 1
1 87 GLY QA 128 no 30.0 84.0 0.025 0.030 0.005 5 0 no 0.283 0 0
1 88 ARG QB 38 yes 85.0 88.0 0.860 0.977 0.118 13 3 no 0.727 0 3
1 88 ARG QD 120 no 50.0 42.9 0.587 1.366 0.780 6 3 yes 1.569 6 11
1 88 ARG QG 215 no 20.0 39.9 0.034 0.085 0.051 1 1 no 0.671 0 2
1 89 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASP QB 73 no 65.0 65.6 0.718 1.095 0.377 9 1 yes 1.426 2 5
1 91 PRO QB 189 yes 90.0 99.0 0.587 0.593 0.006 2 1 no 0.225 0 0
1 91 PRO QD 127 no 100.0 99.9 1.103 1.104 0.001 5 0 no 0.090 0 0
1 91 PRO QG 181 no 35.0 99.6 0.395 0.396 0.001 2 0 no 0.124 0 0
1 92 ASP QB 102 no 50.0 8.5 0.051 0.604 0.553 7 1 yes 1.363 7 11
1 93 ASN QB 66 no 40.0 7.8 0.059 0.757 0.698 10 4 yes 1.620 7 8
1 93 ASN QD 110 no 75.0 74.3 1.994 2.685 0.691 7 5 no 0.310 0 0
1 94 SER QB 82 no 45.0 8.5 0.107 1.255 1.148 9 3 yes 1.761 6 15
1 95 SER QB 133 yes 75.0 66.0 0.313 0.474 0.161 5 1 no 0.174 0 0
1 96 GLU QB 138 no 60.0 25.1 0.418 1.666 1.248 5 2 yes 1.357 3 15
1 96 GLU QG 96 no 65.0 51.8 1.455 2.806 1.351 8 3 yes 1.674 5 10
1 97 PHE QB 81 no 60.0 62.1 0.117 0.189 0.071 9 3 no 0.995 0 4
1 99 VAL QG 2 no 90.0 88.5 12.361 13.966 1.605 40 9 yes 1.655 12 26
1 101 PHE QB 23 no 100.0 99.2 4.053 4.085 0.032 18 7 no 0.096 0 0
1 102 VAL QG 99 no 100.0 98.2 1.108 1.129 0.020 8 6 no 0.000 0 0
1 104 ASP QB 26 no 50.0 47.2 0.358 0.758 0.400 16 4 yes 1.041 2 10
1 105 GLY QA 115 no 70.0 27.9 0.578 2.072 1.493 6 1 yes 2.722 6 19
1 106 GLN QB 164 no 55.0 38.7 0.122 0.315 0.193 3 0 yes 1.279 4 4
1 107 LYS QB 90 no 70.0 64.4 0.785 1.219 0.434 8 1 yes 1.260 6 9
1 107 LYS QG 156 no 60.0 28.9 0.347 1.198 0.852 4 2 yes 1.216 2 4
1 108 LYS QB 19 no 100.0 99.2 4.943 4.983 0.039 21 8 no 0.266 0 0
1 108 LYS QE 180 no 80.0 92.3 0.024 0.026 0.002 2 0 no 0.393 0 0
1 108 LYS QG 104 no 45.0 77.9 0.266 0.342 0.076 7 3 yes 1.215 2 2
1 110 ARG QB 50 no 100.0 100.0 2.854 2.855 0.001 11 2 no 0.074 0 0
1 110 ARG QD 152 no 50.0 0.0 0.000 0.958 0.958 4 1 no 0.950 0 9
1 110 ARG QG 163 yes 80.0 88.0 0.153 0.174 0.021 3 0 no 0.426 0 0
1 111 VAL QG 5 no 85.0 59.4 0.968 1.629 0.661 33 11 no 0.925 0 7
1 112 ASP QB 125 yes 80.0 82.2 0.786 0.956 0.170 6 4 no 0.726 0 3
1 113 VAL QG 1 no 100.0 98.6 22.002 22.317 0.315 42 17 no 0.825 0 9
1 114 GLU QB 43 no 75.0 19.6 0.212 1.084 0.872 13 8 no 0.825 0 9
1 114 GLU QG 146 no 30.0 1.6 0.008 0.509 0.501 5 5 no 0.512 0 1
1 115 HIS QB 65 yes 95.0 92.3 1.081 1.172 0.091 10 4 no 0.682 0 2
1 118 PHE QB 28 no 70.0 47.9 0.358 0.747 0.389 15 1 yes 1.563 3 7
1 119 ASP QB 72 no 65.0 24.6 0.194 0.790 0.596 9 1 yes 1.044 1 5
1 120 ARG QB 151 no 65.0 69.9 0.168 0.240 0.072 4 1 yes 1.201 1 1
1 120 ARG QD 194 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 ARG QG 145 no 10.0 96.0 0.027 0.028 0.001 5 4 no 0.145 0 0
1 121 MET QB 112 no 30.0 23.0 0.111 0.484 0.372 6 0 yes 1.097 3 9
1 124 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 124 LYS QG 172 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 125 HIS QB 89 no 70.0 41.0 0.163 0.397 0.234 8 1 yes 1.299 2 4
1 127 LYS QE 214 no 5.0 49.4 0.001 0.002 0.001 1 1 no 0.105 0 0
1 128 ARG QB 137 no 10.0 90.6 0.063 0.070 0.007 5 2 no 0.000 0 0
1 128 ARG QD 52 no 70.0 53.6 0.517 0.963 0.447 11 4 no 0.468 0 0
1 128 ARG QG 98 yes 100.0 83.4 0.661 0.793 0.132 8 5 no 0.671 0 2
1 129 VAL QG 14 no 90.0 91.0 21.073 23.166 2.093 24 6 yes 2.417 13 20
1 130 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 130 ARG QG 201 no 70.0 76.6 0.143 0.186 0.044 1 0 no 0.597 0 2
1 131 ASN QB 188 no 60.0 89.7 0.340 0.380 0.039 2 1 no 0.589 0 1
1 131 ASN QD 119 no 85.0 97.6 2.260 2.316 0.057 6 3 no 0.073 0 0
1 133 MET QB 187 no 30.0 20.8 0.068 0.326 0.258 2 1 no 0.413 0 0
1 134 ASP QB 171 no 35.0 5.3 0.024 0.450 0.426 3 1 yes 1.016 1 5
1 135 LYS QB 92 yes 80.0 85.1 0.122 0.143 0.021 8 2 no 0.616 0 1
1 135 LYS QE 186 no 60.0 44.0 0.399 0.905 0.506 2 1 yes 1.774 7 9
1 136 GLY QA 25 no 65.0 71.9 0.710 0.987 0.277 17 6 yes 1.214 2 5
1 137 TRP QB 130 no 70.0 77.9 0.034 0.043 0.010 5 1 no 0.215 0 0
1 138 PRO QB 150 no 90.0 94.1 0.013 0.014 0.001 4 1 no 0.225 0 0
1 138 PRO QG 200 no 100.0 100.0 2.997 2.998 0.000 1 0 no 0.039 0 0
1 140 ILE QG 60 no 95.0 84.3 1.342 1.592 0.250 10 1 yes 1.310 3 4
1 141 LEU QB 24 yes 85.0 94.2 0.286 0.304 0.018 18 11 no 0.501 0 1
1 141 LEU QD 11 no 95.0 94.9 17.418 18.350 0.933 28 12 yes 2.033 5 12
1 142 GLN QB 158 no 55.0 85.5 0.145 0.169 0.025 4 3 no 0.821 0 4
1 142 GLN QE 70 no 100.0 52.7 1.299 2.464 1.165 10 7 no 0.153 0 0
1 142 GLN QG 170 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 143 SER QB 51 yes 95.0 85.2 0.341 0.400 0.059 11 3 no 0.392 0 0
1 144 PHE QB 27 yes 100.0 99.9 1.897 1.900 0.003 16 5 no 0.122 0 0
1 145 GLN QB 58 yes 100.0 61.7 0.118 0.191 0.073 11 9 no 0.000 0 0
1 145 GLN QE 56 no 80.0 54.7 0.719 1.315 0.596 11 7 yes 1.393 4 4
1 145 GLN QG 44 no 70.0 78.7 0.535 0.680 0.145 13 10 no 0.826 0 6
1 146 ASP QB 95 no 100.0 100.0 0.460 0.460 0.000 8 3 no 0.000 0 0
1 147 LYS QB 68 no 75.0 91.6 0.864 0.943 0.079 10 5 no 0.743 0 2
1 148 ILE QG 162 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.204 0 0
1 149 ASP QB 16 no 100.0 97.1 7.134 7.345 0.211 21 6 yes 1.450 2 2
1 150 GLU QB 193 no 100.0 100.0 0.004 0.004 0.000 2 2 no 0.000 0 0
1 150 GLU QG 53 no 90.0 77.3 0.987 1.277 0.290 11 5 yes 1.276 2 3
1 151 GLU QB 100 no 95.0 62.3 0.024 0.039 0.015 7 0 no 0.462 0 0
1 151 GLU QG 49 yes 95.0 94.2 1.234 1.309 0.076 11 1 yes 1.141 1 1
1 152 GLY QA 179 no 10.0 98.7 0.046 0.047 0.001 2 0 no 0.099 0 0
1 154 LYS QB 62 no 95.0 88.7 1.039 1.172 0.133 10 3 no 0.899 0 2
1 154 LYS QD 199 no 45.0 87.8 0.082 0.093 0.011 1 0 no 0.400 0 0
1 154 LYS QE 136 no 80.0 82.7 2.682 3.242 0.561 5 2 no 0.957 0 5
1 154 LYS QG 109 no 65.0 39.3 0.062 0.157 0.095 7 4 no 0.879 0 1
1 155 LYS QB 91 no 90.0 86.4 0.004 0.005 0.001 8 2 no 0.288 0 0
1 155 LYS QD 213 no 5.0 26.2 0.001 0.006 0.004 1 1 no 0.288 0 0
1 155 LYS QE 212 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 155 LYS QG 161 no 80.0 83.8 0.005 0.006 0.001 4 4 no 0.196 0 0
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