NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525844 |
2lcq   |
17595 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 30.2
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 107.940
_Stereo_assign_list.Total_e_high_states 568.482
_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 10 LYS QB 169 no 70.0 45.2 0.051 0.112 0.062 3 1 no 0.000 0 0
1 10 LYS QE 140 no 60.0 18.3 0.445 2.437 1.992 6 3 yes 1.759 8 17
1 10 LYS QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 161 no 70.0 68.6 0.315 0.459 0.144 4 1 no 0.567 0 1
1 13 LEU QB 92 yes 100.0 96.6 3.553 3.677 0.123 12 5 no 0.060 0 0
1 13 LEU QD 50 no 55.0 15.6 0.754 4.848 4.094 18 8 yes 2.380 20 44
1 14 VAL QG 6 no 100.0 98.0 23.975 24.475 0.500 39 13 no 0.084 0 0
1 15 LEU QB 18 no 100.0 99.9 7.068 7.077 0.009 26 7 no 0.085 0 0
1 15 LEU QD 7 no 75.0 59.7 13.800 23.101 9.301 38 16 yes 2.416 53 75
1 16 ASP QB 70 no 80.0 79.7 1.709 2.144 0.435 15 8 no 0.843 0 1
1 19 VAL QG 2 yes 95.0 88.7 18.693 21.068 2.375 62 20 yes 1.909 10 20
1 20 PHE QB 17 yes 100.0 99.5 1.915 1.924 0.009 27 11 no 0.075 0 0
1 21 ILE QG 65 yes 80.0 71.8 0.682 0.950 0.268 15 3 yes 1.220 4 4
1 22 GLN QB 112 no 100.0 99.8 1.044 1.046 0.002 9 5 no 0.064 0 0
1 22 GLN QE 58 no 100.0 99.7 2.488 2.496 0.008 16 4 no 0.082 0 0
1 22 GLN QG 57 yes 100.0 98.7 0.926 0.938 0.012 16 4 no 0.082 0 0
1 23 GLY QA 100 no 100.0 97.4 0.317 0.326 0.008 10 1 no 0.088 0 0
1 24 ILE QG 59 yes 100.0 83.7 0.401 0.479 0.078 16 5 no 0.064 0 0
1 26 ILE QG 69 yes 100.0 59.4 0.724 1.219 0.495 15 7 no 0.050 0 0
1 28 GLY QA 68 yes 100.0 37.1 0.983 2.650 1.667 15 7 no 0.060 0 0
1 29 TYR QB 31 yes 85.0 62.3 1.336 2.145 0.809 22 8 no 0.062 0 0
1 32 PRO QB 148 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.057 0 0
1 32 PRO QG 52 no 100.0 99.5 1.791 1.799 0.008 17 2 no 0.067 0 0
1 34 VAL QG 41 no 80.0 76.0 3.645 4.796 1.152 19 1 yes 1.566 7 27
1 35 VAL QG 81 no 60.0 50.6 2.276 4.496 2.220 13 5 yes 1.649 18 27
1 36 GLU QB 139 no 75.0 69.0 0.916 1.328 0.412 6 1 yes 1.655 3 5
1 36 GLU QG 138 yes 75.0 86.0 0.188 0.219 0.031 6 1 no 0.366 0 0
1 38 ILE QG 33 no 55.0 0.7 0.013 1.869 1.855 21 3 no 0.223 0 0
1 39 LYS QB 153 no 65.0 57.1 0.351 0.615 0.264 5 2 no 0.766 0 8
1 39 LYS QD 165 no 65.0 21.8 0.368 1.688 1.320 4 3 yes 1.505 11 19
1 39 LYS QG 175 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 40 ASP QB 66 no 100.0 77.4 4.907 6.343 1.436 15 5 yes 1.790 11 12
1 41 ARG QB 157 no 100.0 99.9 0.710 0.710 0.001 4 0 no 0.065 0 0
1 42 GLU QB 133 no 100.0 98.9 0.138 0.140 0.002 6 0 no 0.062 0 0
1 42 GLU QG 147 no 70.0 89.6 1.120 1.250 0.130 5 0 yes 1.474 11 14
1 43 SER QB 86 no 45.0 66.6 0.248 0.372 0.124 13 7 no 0.503 0 2
1 44 LYS QB 146 no 40.0 68.1 0.004 0.006 0.002 5 0 no 0.344 0 0
1 44 LYS QG 67 no 100.0 99.7 1.824 1.830 0.005 15 6 no 0.071 0 0
1 45 ILE QG 94 yes 100.0 100.0 1.217 1.218 0.001 11 1 no 0.051 0 0
1 46 PHE QB 98 no 100.0 99.9 0.740 0.740 0.001 10 0 no 0.051 0 0
1 47 LEU QB 22 yes 100.0 98.9 0.401 0.405 0.004 25 8 no 0.082 0 0
1 47 LEU QD 3 no 50.0 4.2 0.661 15.867 15.206 52 21 yes 2.409 111 168
1 48 GLU QB 78 no 100.0 99.3 5.394 5.433 0.039 13 4 no 0.064 0 0
1 48 GLU QG 85 no 100.0 99.8 0.750 0.752 0.002 13 7 no 0.062 0 0
1 50 LEU QB 38 no 100.0 66.5 2.862 4.306 1.444 21 11 no 0.488 0 0
1 50 LEU QD 14 no 55.0 39.1 1.938 4.953 3.015 28 10 yes 1.762 28 55
1 51 ILE QG 40 no 100.0 58.2 2.870 4.935 2.065 20 6 no 0.069 0 0
1 54 GLY QA 121 no 100.0 99.7 1.157 1.161 0.004 7 0 no 0.083 0 0
1 55 LYS QB 35 no 65.0 60.8 0.980 1.610 0.631 21 7 no 0.735 0 6
1 55 LYS QD 152 no 100.0 88.6 0.833 0.941 0.108 5 2 no 0.084 0 0
1 55 LYS QG 77 yes 75.0 59.2 1.032 1.743 0.711 13 4 yes 1.064 1 5
1 56 VAL QG 8 yes 90.0 92.7 10.444 11.263 0.819 36 12 yes 1.144 2 6
1 57 LYS QB 55 yes 90.0 91.6 1.034 1.129 0.095 16 2 no 0.673 0 5
1 57 LYS QE 109 no 80.0 63.7 0.988 1.551 0.563 9 3 yes 1.604 4 7
1 57 LYS QG 160 no 35.0 41.0 0.017 0.042 0.025 4 1 no 0.292 0 0
1 58 ILE QG 120 no 95.0 96.4 0.127 0.132 0.005 7 0 no 0.185 0 0
1 60 GLU QB 83 no 100.0 99.8 1.520 1.522 0.003 13 6 no 0.065 0 0
1 61 PRO QB 103 no 100.0 99.5 2.793 2.808 0.015 10 3 no 0.081 0 0
1 61 PRO QD 27 no 100.0 87.0 0.788 0.905 0.117 23 12 no 0.080 0 0
1 61 PRO QG 25 no 100.0 74.8 2.124 2.839 0.716 24 10 no 0.065 0 0
1 62 SER QB 137 no 35.0 1.8 0.007 0.395 0.388 6 1 no 0.690 0 2
1 63 LYS QB 145 no 65.0 40.7 0.249 0.611 0.362 5 0 no 0.977 0 8
1 66 ILE QG 56 no 100.0 99.4 0.385 0.388 0.002 16 4 no 0.187 0 0
1 69 ILE QG 24 yes 100.0 99.9 3.176 3.178 0.002 24 3 no 0.064 0 0
1 70 ILE QG 99 no 100.0 99.9 4.168 4.171 0.003 10 1 no 0.066 0 0
1 71 GLN QB 76 yes 100.0 97.4 3.628 3.725 0.097 13 4 no 0.055 0 0
1 71 GLN QE 127 no 100.0 94.4 1.099 1.164 0.065 7 2 no 0.056 0 0
1 71 GLN QG 72 yes 100.0 99.1 4.879 4.925 0.046 14 2 no 0.077 0 0
1 72 VAL QG 19 yes 85.0 82.7 14.616 17.663 3.047 26 8 yes 1.717 9 24
1 74 LYS QB 144 yes 100.0 93.9 0.102 0.109 0.007 5 0 no 0.078 0 0
1 74 LYS QE 171 no 65.0 25.6 0.089 0.347 0.258 3 2 yes 1.662 3 5
1 74 LYS QG 73 no 95.0 85.9 1.210 1.408 0.198 14 5 yes 1.301 2 3
1 77 GLY QA 156 no 90.0 92.7 0.050 0.054 0.004 4 0 no 0.288 0 0
1 79 VAL QG 36 yes 100.0 99.2 7.287 7.346 0.059 21 8 no 0.087 0 0
1 80 ASN QB 117 no 100.0 24.5 0.952 3.881 2.929 8 3 no 0.057 0 0
1 80 ASN QD 111 yes 100.0 71.3 3.144 4.412 1.268 9 4 no 0.074 0 0
1 81 GLU QB 124 no 55.0 66.3 0.490 0.739 0.249 7 1 yes 1.528 1 2
1 82 LEU QB 84 yes 100.0 99.1 0.582 0.587 0.005 13 7 no 0.092 0 0
1 82 LEU QD 82 no 55.0 37.0 3.584 9.690 6.106 13 6 yes 2.616 36 46
1 83 SER QB 136 no 70.0 79.2 0.343 0.433 0.090 6 1 no 0.850 0 3
1 84 LYS QB 132 no 90.0 99.8 0.040 0.040 0.000 6 0 no 0.040 0 0
1 84 LYS QE 126 no 85.0 94.2 3.360 3.568 0.208 7 2 no 0.780 0 3
1 84 LYS QG 116 no 85.0 77.5 1.307 1.687 0.380 8 2 yes 1.254 2 7
1 86 ASP QB 74 no 75.0 61.9 1.257 2.029 0.772 14 8 yes 1.507 4 14
1 87 ILE QG 91 no 100.0 84.7 4.129 4.876 0.748 12 5 no 0.058 0 0
1 88 GLU QB 42 no 100.0 70.7 0.834 1.180 0.346 19 6 yes 1.594 2 6
1 88 GLU QG 30 yes 95.0 95.8 0.417 0.435 0.018 22 7 no 0.482 0 0
1 89 VAL QG 11 yes 100.0 84.8 9.779 11.528 1.749 29 9 no 0.093 0 0
1 90 LEU QB 21 no 100.0 99.3 3.959 3.986 0.027 25 6 no 0.051 0 0
1 90 LEU QD 13 yes 90.0 84.5 22.571 26.724 4.153 28 8 yes 2.507 15 20
1 92 LEU QB 28 yes 100.0 100.0 2.209 2.209 0.000 23 14 no 0.060 0 0
1 92 LEU QD 4 no 55.0 20.3 1.625 8.004 6.379 41 19 yes 2.166 57 117
1 94 TYR QB 51 no 100.0 99.5 3.032 3.046 0.014 17 2 no 0.091 0 0
1 95 GLU QB 39 no 100.0 67.6 4.423 6.542 2.119 20 6 yes 1.774 2 5
1 96 LEU QB 174 no 100.0 99.5 0.278 0.280 0.001 2 0 no 0.078 0 0
1 96 LEU QD 5 no 80.0 95.0 6.625 6.973 0.348 40 13 yes 1.096 1 14
1 97 LYS QB 151 yes 100.0 100.0 1.775 1.776 0.001 5 1 no 0.053 0 0
1 98 GLY QA 34 no 100.0 99.8 3.726 3.733 0.007 21 4 no 0.094 0 0
1 99 GLU QB 114 no 80.0 71.2 0.768 1.077 0.310 8 1 yes 1.143 4 6
1 100 ILE QG 87 no 80.0 95.7 0.092 0.096 0.004 12 1 no 0.160 0 0
1 101 PHE QB 23 no 100.0 32.1 0.525 1.633 1.108 25 11 no 0.084 0 0
1 102 SER QB 44 no 95.0 92.2 7.836 8.497 0.662 19 7 yes 1.244 6 14
1 105 TYR QB 155 no 100.0 100.0 0.473 0.473 0.000 4 0 no 0.000 0 0
1 106 ASN QB 96 yes 100.0 93.5 3.267 3.495 0.228 11 4 no 0.094 0 0
1 106 ASN QD 108 yes 100.0 81.2 1.479 1.822 0.343 9 3 no 0.077 0 0
1 107 VAL QG 26 no 100.0 95.6 11.126 11.637 0.510 23 9 no 0.094 0 0
1 108 GLN QB 101 yes 100.0 90.8 1.354 1.492 0.138 10 2 no 0.067 0 0
1 108 GLN QE 131 no 45.0 61.0 0.677 1.109 0.433 6 0 yes 1.456 11 16
1 108 GLN QG 75 no 50.0 62.0 0.474 0.764 0.290 13 3 no 0.829 0 3
1 109 ASN QB 102 yes 100.0 95.6 1.973 2.065 0.091 10 3 no 0.448 0 0
1 109 ASN QD 164 no 30.0 75.7 0.249 0.329 0.080 4 2 no 0.621 0 2
1 110 ILE QG 106 no 5.0 58.0 0.001 0.002 0.001 9 2 no 0.106 0 0
1 113 LEU QB 110 yes 85.0 88.9 2.095 2.356 0.262 9 4 no 0.074 0 0
1 113 LEU QD 54 no 100.0 99.9 12.919 12.934 0.015 17 9 no 0.101 0 0
1 114 LEU QB 43 no 100.0 83.1 7.918 9.525 1.608 19 7 no 0.101 0 0
1 114 LEU QD 15 yes 100.0 99.7 8.645 8.672 0.027 27 8 no 0.102 0 0
1 115 GLY QA 163 no 100.0 86.5 0.041 0.048 0.006 4 2 no 0.094 0 0
1 116 LEU QB 64 no 100.0 99.7 1.043 1.046 0.003 15 3 no 0.078 0 0
1 116 LEU QD 48 yes 100.0 99.8 5.815 5.827 0.012 18 7 no 0.094 0 0
1 117 ARG QG 130 yes 100.0 100.0 1.499 1.500 0.001 6 0 no 0.069 0 0
1 118 PHE QB 62 no 100.0 99.9 2.491 2.495 0.004 15 0 no 0.087 0 0
1 119 ARG QB 93 no 35.0 70.1 0.023 0.033 0.010 11 1 no 0.275 0 0
1 119 ARG QD 123 yes 100.0 99.9 0.519 0.520 0.001 7 1 no 0.056 0 0
1 121 LEU QB 150 no 100.0 100.0 0.001 0.001 0.000 5 1 no 0.060 0 0
1 121 LEU QD 49 yes 75.0 71.2 5.745 8.070 2.324 18 8 yes 2.617 12 25
1 124 GLY QA 170 no 60.0 57.0 0.242 0.424 0.182 3 2 no 0.967 0 1
1 125 ILE QG 125 no 50.0 13.1 0.066 0.503 0.437 7 2 yes 1.600 5 8
1 126 LYS QG 167 no 65.0 64.9 0.402 0.620 0.218 3 0 yes 1.539 2 15
1 127 LYS QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 VAL QG 129 no 75.0 38.5 0.461 1.199 0.737 6 0 yes 2.247 6 8
1 129 ILE QG 119 yes 95.0 99.6 1.574 1.581 0.007 7 0 no 0.336 0 0
1 130 LYS QD 178 yes 80.0 93.8 0.171 0.183 0.011 1 0 no 0.315 0 0
1 130 LYS QG 118 no 20.0 58.8 0.001 0.002 0.001 7 0 no 0.069 0 0
1 131 TRP QB 115 no 95.0 99.6 0.278 0.279 0.001 8 2 no 0.063 0 0
1 133 TYR QB 46 yes 100.0 100.0 2.988 2.989 0.001 18 5 no 0.057 0 0
1 134 VAL QG 16 yes 100.0 99.9 33.611 33.642 0.031 27 9 no 0.318 0 0
1 135 CYS QB 10 yes 100.0 96.5 4.219 4.372 0.154 30 13 no 0.075 0 0
1 136 ILE QG 107 no 100.0 99.4 1.635 1.644 0.009 9 3 no 0.337 0 0
1 137 GLY QA 149 no 30.0 99.3 0.005 0.005 0.000 5 1 no 0.022 0 0
1 138 CYS QB 159 no 40.0 99.9 0.171 0.171 0.000 4 1 no 0.069 0 0
1 139 GLY QA 162 yes 100.0 97.7 0.291 0.298 0.007 4 2 no 0.076 0 0
1 140 ARG QB 47 no 100.0 96.6 1.772 1.834 0.062 18 7 no 0.076 0 0
1 140 ARG QD 80 no 95.0 98.1 0.204 0.208 0.004 13 5 no 0.159 0 0
1 140 ARG QG 135 no 85.0 99.7 0.201 0.202 0.001 6 1 no 0.056 0 0
1 141 LYS QB 63 yes 100.0 99.9 3.965 3.967 0.002 15 2 no 0.062 0 0
1 141 LYS QD 88 no 100.0 99.9 3.602 3.606 0.004 12 2 no 0.066 0 0
1 141 LYS QE 158 no 75.0 83.7 1.353 1.616 0.263 4 1 yes 1.115 3 5
1 142 PHE QB 90 yes 100.0 100.0 1.912 1.912 0.000 12 5 no 0.009 0 0
1 143 SER QB 97 no 70.0 51.4 0.706 1.374 0.668 10 0 yes 1.360 6 11
1 145 LEU QB 61 no 100.0 97.4 0.214 0.220 0.006 16 9 no 0.073 0 0
1 145 LEU QD 12 no 65.0 24.1 0.992 4.122 3.130 29 14 yes 1.324 13 63
1 146 PRO QB 60 yes 100.0 99.8 0.931 0.932 0.002 16 9 no 0.065 0 0
1 146 PRO QD 20 yes 100.0 69.9 1.292 1.849 0.557 26 13 no 0.064 0 0
1 146 PRO QG 37 no 100.0 99.8 3.366 3.371 0.006 21 11 no 0.078 0 0
1 147 PRO QB 179 no 100.0 100.0 0.412 0.412 0.000 1 1 no 0.000 0 0
1 147 PRO QD 141 no 100.0 100.0 0.448 0.448 0.000 6 4 no 0.026 0 0
1 147 PRO QG 172 no 70.0 98.0 0.011 0.011 0.000 2 0 no 0.041 0 0
1 148 GLY QA 128 yes 100.0 99.6 0.199 0.200 0.001 7 4 no 0.067 0 0
1 149 GLY QA 45 no 100.0 99.6 1.391 1.398 0.006 19 16 no 0.073 0 0
1 150 VAL QG 53 no 100.0 87.4 3.027 3.465 0.438 17 8 no 0.076 0 0
1 151 CYS QB 9 no 100.0 91.2 5.902 6.473 0.570 30 12 no 0.059 0 0
1 152 PRO QB 166 yes 100.0 99.1 0.689 0.695 0.006 3 0 no 0.081 0 0
1 152 PRO QD 32 no 100.0 99.9 3.841 3.844 0.002 22 15 no 0.072 0 0
1 152 PRO QG 168 no 95.0 98.1 0.024 0.025 0.000 3 1 no 0.558 0 1
1 153 ASP QB 105 no 100.0 99.4 0.805 0.810 0.005 9 2 no 0.079 0 0
1 154 CYS QB 134 no 5.0 94.3 0.032 0.034 0.002 6 1 no 0.069 0 0
1 155 GLY QA 104 yes 100.0 99.8 2.600 2.605 0.005 10 4 no 0.072 0 0
1 156 SER QB 95 no 95.0 96.4 2.018 2.093 0.074 11 4 no 0.936 0 1
1 157 LYS QB 154 no 100.0 100.0 0.115 0.115 0.000 4 0 no 0.018 0 0
1 157 LYS QD 122 no 100.0 99.5 0.713 0.717 0.004 7 1 no 0.076 0 0
1 157 LYS QG 143 yes 95.0 85.7 0.512 0.598 0.086 5 0 yes 1.299 1 1
1 158 VAL QG 1 no 100.0 95.0 24.217 25.486 1.270 76 31 yes 1.302 13 23
1 159 LYS QG 89 no 100.0 99.7 1.605 1.609 0.004 12 3 no 0.083 0 0
1 160 LEU QB 71 no 100.0 99.7 1.907 1.912 0.005 14 0 no 0.067 0 0
1 161 ILE QG 29 yes 85.0 62.4 0.871 1.396 0.525 22 3 yes 1.409 6 9
1 162 PRO QD 79 no 100.0 94.0 0.162 0.172 0.010 13 5 no 0.084 0 0
1 162 PRO QG 177 no 70.0 100.0 0.060 0.060 0.000 1 0 no 0.000 0 0
1 164 LYS QB 142 yes 75.0 64.9 0.740 1.141 0.401 5 0 yes 1.357 4 8
1 164 LYS QG 113 no 60.0 83.7 0.828 0.990 0.161 8 0 yes 1.532 9 12
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