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 |
|
|
580267 |
2mqb   |
25026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 178
_Stereo_assign_list.Swap_count 46
_Stereo_assign_list.Swap_percentage 25.8
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 69.684
_Stereo_assign_list.Total_e_high_states 321.661
_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 GLU QB 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QB 137 no 60.0 25.3 0.020 0.081 0.060 5 0 no 0.579 0 2
1 4 LYS QB 155 no 35.0 10.5 0.102 0.968 0.866 4 0 yes 1.156 6 23
1 5 MET QB 164 yes 85.0 94.7 0.111 0.118 0.006 3 0 no 0.260 0 0
1 5 MET QG 31 no 95.0 91.5 0.337 0.368 0.031 12 3 no 0.663 0 1
1 7 ASN QB 81 no 100.0 86.1 3.618 4.201 0.583 9 3 no 0.080 0 0
1 7 ASN QD 37 yes 100.0 99.6 1.322 1.328 0.006 11 3 no 0.112 0 0
1 8 GLY QA 172 no 85.0 23.9 0.001 0.005 0.004 2 0 no 0.088 0 0
1 9 GLN QB 74 no 100.0 99.7 1.570 1.574 0.005 9 1 no 0.093 0 0
1 9 GLN QE 92 no 40.0 86.9 0.293 0.337 0.044 8 1 no 0.701 0 1
1 10 LEU QB 56 no 85.0 97.7 0.408 0.418 0.010 10 3 no 0.222 0 0
1 10 LEU QD 6 no 45.0 24.0 1.767 7.347 5.580 23 12 yes 1.860 27 70
1 11 TRP QB 30 no 95.0 98.9 0.359 0.363 0.004 12 3 no 0.265 0 0
1 12 LYS QB 154 yes 100.0 99.8 0.113 0.113 0.000 4 0 no 0.048 0 0
1 12 LYS QG 36 no 75.0 57.0 1.322 2.319 0.998 11 1 yes 2.637 5 15
1 13 LYS QB 80 yes 100.0 95.1 0.285 0.300 0.015 9 3 no 0.071 0 0
1 13 LYS QG 153 no 75.0 92.6 0.038 0.041 0.003 4 0 no 0.080 0 0
1 14 VAL QG 21 no 100.0 97.4 11.209 11.508 0.300 13 2 no 0.062 0 0
1 15 LYS QB 106 yes 100.0 98.6 0.113 0.114 0.002 7 0 no 0.092 0 0
1 16 ASP QB 69 yes 75.0 77.6 1.389 1.790 0.401 9 0 yes 1.720 3 4
1 17 SER QB 85 no 50.0 0.5 0.007 1.428 1.421 9 4 yes 1.262 3 5
1 18 LEU QB 84 no 100.0 100.0 0.940 0.940 0.000 9 4 no 0.000 0 0
1 18 LEU QD 10 no 75.0 57.7 9.411 16.302 6.891 18 5 yes 2.759 33 51
1 19 ILE QG 127 no 100.0 100.0 0.047 0.047 0.000 6 0 no 0.306 0 0
1 20 ASP QB 90 no 70.0 89.5 2.112 2.361 0.249 8 0 yes 1.862 14 22
1 21 SER QB 139 no 50.0 45.5 0.328 0.720 0.393 5 1 no 0.392 0 0
1 22 ASN QB 87 no 80.0 89.5 0.076 0.085 0.009 9 5 no 0.420 0 0
1 22 ASN QD 60 yes 100.0 99.2 3.381 3.410 0.028 10 4 no 0.286 0 0
1 23 ILE QG 126 no 90.0 84.1 0.135 0.160 0.025 6 0 no 0.385 0 0
1 24 ILE QG 73 no 60.0 90.9 0.047 0.052 0.005 9 1 no 0.077 0 0
1 25 SER QB 83 yes 75.0 78.2 0.284 0.363 0.079 9 4 no 0.764 0 2
1 26 GLY QA 163 yes 95.0 88.5 0.122 0.137 0.016 3 0 no 0.525 0 1
1 27 ASN QB 98 no 20.0 44.3 0.043 0.097 0.054 8 3 no 0.532 0 1
1 27 ASN QD 19 no 100.0 99.4 0.555 0.558 0.004 15 12 no 0.410 0 0
1 28 GLU QB 86 no 80.0 94.8 0.072 0.076 0.004 9 5 no 0.393 0 0
1 29 ASN QB 121 no 60.0 54.0 0.061 0.113 0.052 7 2 no 0.457 0 0
1 29 ASN QD 18 no 80.0 72.1 1.114 1.545 0.431 15 7 yes 1.592 3 6
1 30 GLU QB 72 no 40.0 17.5 0.073 0.414 0.342 9 1 no 0.967 0 7
1 30 GLU QG 125 no 60.0 96.3 0.074 0.077 0.003 6 0 no 0.187 0 0
1 31 GLU QB 35 no 100.0 97.7 0.425 0.435 0.010 11 0 no 0.100 0 0
1 31 GLU QG 28 yes 100.0 99.7 3.917 3.927 0.010 12 0 no 0.104 0 0
1 32 ILE QG 14 yes 100.0 98.5 1.399 1.420 0.021 15 0 no 0.111 0 0
1 34 VAL QG 152 yes 95.0 94.2 0.700 0.744 0.043 4 0 no 0.927 0 1
1 36 TYR QB 26 yes 95.0 41.3 0.340 0.824 0.484 13 5 no 0.079 0 0
1 37 VAL QG 8 no 55.0 28.7 3.190 11.115 7.925 21 7 yes 2.518 45 81
1 38 ASN QB 55 no 60.0 66.7 1.319 1.977 0.659 10 3 yes 1.425 6 12
1 38 ASN QD 24 no 55.0 56.0 1.937 3.460 1.523 13 4 yes 1.770 18 39
1 39 LYS QB 120 no 100.0 89.5 6.079 6.790 0.711 7 2 no 0.078 0 0
1 39 LYS QG 78 yes 100.0 90.5 0.205 0.227 0.022 9 2 no 0.505 0 1
1 41 GLY QA 167 no 100.0 66.8 4.382 6.562 2.180 3 1 no 0.100 0 0
1 42 TYR QB 119 yes 100.0 93.7 2.373 2.534 0.160 7 2 no 0.091 0 0
1 43 SER QB 113 no 60.0 35.8 0.014 0.039 0.025 7 1 no 0.282 0 0
1 44 SER QB 177 no 60.0 38.6 0.018 0.046 0.028 1 0 no 0.641 0 1
1 45 SER QB 43 no 75.0 69.9 0.962 1.377 0.415 10 0 yes 1.280 4 8
1 46 VAL QG 5 no 45.0 5.9 0.256 4.348 4.091 25 7 yes 1.710 29 89
1 47 SER QB 124 no 70.0 5.1 0.000 0.007 0.007 6 0 no 0.207 0 0
1 49 TYR QB 42 yes 100.0 99.9 1.874 1.876 0.002 10 0 no 0.080 0 0
1 50 GLY QA 44 yes 100.0 98.0 4.199 4.283 0.084 10 1 no 0.967 0 1
1 51 ASN QB 54 no 75.0 82.6 0.135 0.163 0.028 10 3 no 0.373 0 0
1 51 ASN QD 133 no 50.0 48.2 0.035 0.073 0.038 6 6 no 0.393 0 0
1 52 ASN QD 151 no 90.0 99.9 0.954 0.955 0.001 4 0 no 0.084 0 0
1 53 ASN QB 102 no 40.0 73.3 0.584 0.797 0.213 8 4 yes 1.004 1 2
1 53 ASN QD 97 no 100.0 99.3 0.187 0.189 0.001 8 3 no 0.075 0 0
1 54 ASP QB 150 no 15.0 86.9 0.097 0.112 0.015 4 0 no 0.456 0 0
1 56 PHE QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 149 no 95.0 93.2 0.367 0.394 0.027 4 0 no 0.594 0 1
1 60 PRO QB 82 no 100.0 97.8 0.777 0.794 0.017 9 4 no 0.076 0 0
1 60 PRO QD 112 yes 90.0 43.1 0.145 0.337 0.192 7 1 no 0.068 0 0
1 60 PRO QG 138 no 85.0 12.6 0.004 0.033 0.029 5 1 no 0.658 0 1
1 61 SER QB 148 no 40.0 70.2 0.108 0.153 0.046 4 0 no 0.650 0 2
1 62 ASN QD 17 no 50.0 16.4 0.158 0.963 0.805 15 7 yes 1.335 5 16
1 63 PHE QB 129 no 85.0 93.5 0.660 0.706 0.046 6 1 no 0.095 0 0
1 64 SER QB 77 no 25.0 41.7 0.219 0.527 0.307 9 2 yes 1.216 2 6
1 65 LYS QB 47 yes 100.0 99.2 0.439 0.443 0.004 10 2 no 0.094 0 0
1 65 LYS QG 53 yes 80.0 81.7 1.054 1.291 0.237 10 3 no 0.672 0 2
1 66 LEU QB 79 yes 100.0 98.9 0.656 0.663 0.007 9 3 no 0.099 0 0
1 66 LEU QD 7 no 90.0 71.0 5.379 7.573 2.195 22 10 yes 2.126 9 18
1 67 LYS QB 111 no 45.0 20.9 0.197 0.941 0.744 7 1 yes 1.282 10 17
1 67 LYS QD 142 no 55.0 23.8 0.548 2.306 1.757 5 3 no 0.959 0 6
1 67 LYS QE 169 no 70.0 81.6 0.340 0.417 0.077 3 2 yes 1.186 4 8
1 67 LYS QG 160 yes 75.0 69.9 2.019 2.887 0.868 4 2 no 0.627 0 4
1 68 GLU QB 41 no 100.0 100.0 0.150 0.150 0.000 10 0 no 0.000 0 0
1 68 GLU QG 105 no 35.0 44.7 0.953 2.130 1.177 7 0 yes 1.587 21 31
1 69 ILE QG 104 yes 100.0 97.1 0.210 0.216 0.006 7 0 no 0.092 0 0
1 70 ASP QB 40 yes 100.0 99.1 0.274 0.276 0.002 10 0 no 0.073 0 0
1 71 LEU QB 63 no 100.0 87.9 1.576 1.794 0.218 10 5 no 0.172 0 0
1 71 LEU QD 23 no 70.0 35.3 1.008 2.858 1.850 13 4 yes 1.977 14 66
1 72 LYS QB 89 no 100.0 99.5 1.114 1.119 0.005 8 0 no 0.105 0 0
1 72 LYS QG 136 no 65.0 59.9 0.125 0.208 0.083 5 0 no 0.793 0 9
1 73 LYS QD 162 no 95.0 99.2 0.404 0.407 0.003 3 0 no 0.089 0 0
1 73 LYS QE 173 yes 90.0 99.3 0.490 0.494 0.003 2 1 no 0.172 0 0
1 73 LYS QG 170 no 60.0 12.0 0.006 0.051 0.045 2 0 no 0.684 0 2
1 74 ASP QB 128 no 15.0 58.8 0.476 0.811 0.334 6 1 no 0.083 0 0
1 75 ASN QB 118 no 70.0 68.4 0.432 0.632 0.199 7 2 no 0.145 0 0
1 75 ASN QD 52 no 95.0 73.8 2.051 2.780 0.730 10 3 yes 1.710 3 7
1 76 VAL QG 4 no 85.0 79.2 14.268 18.008 3.740 26 15 yes 2.430 27 39
1 77 PRO QB 156 no 70.0 60.0 0.181 0.301 0.120 4 1 no 0.000 0 0
1 77 PRO QD 33 no 85.0 82.1 0.811 0.987 0.176 12 7 yes 1.066 3 3
1 77 PRO QG 101 no 100.0 95.3 1.725 1.810 0.085 8 4 no 0.084 0 0
1 80 ASP QB 95 yes 85.0 26.8 0.196 0.734 0.538 8 2 no 0.096 0 0
1 81 PHE QB 46 no 100.0 45.1 0.420 0.931 0.511 10 2 no 0.000 0 0
1 82 ASN QB 132 no 100.0 88.4 0.041 0.047 0.005 6 3 no 0.305 0 0
1 82 ASN QD 131 no 100.0 99.6 1.031 1.036 0.005 6 3 no 0.100 0 0
1 85 VAL QG 22 yes 100.0 95.2 14.125 14.837 0.713 13 4 yes 1.167 1 2
1 86 SER QB 100 yes 85.0 68.1 0.326 0.479 0.153 8 4 no 0.987 0 3
1 87 GLY QA 117 no 100.0 99.7 1.119 1.122 0.003 7 2 no 0.100 0 0
1 88 GLU QB 51 no 100.0 99.1 1.633 1.647 0.014 10 3 no 0.103 0 0
1 88 GLU QG 62 no 55.0 68.4 0.133 0.195 0.061 10 5 no 0.725 0 8
1 89 ASP QB 59 no 100.0 14.4 0.063 0.438 0.375 10 4 no 0.790 0 2
1 91 TRP QB 16 no 100.0 98.5 4.463 4.532 0.069 15 6 no 0.929 0 1
1 92 LYS QB 68 no 100.0 99.4 1.044 1.050 0.006 9 0 no 0.087 0 0
1 92 LYS QD 140 no 30.0 23.9 0.106 0.441 0.336 5 2 yes 0.842 0 14
1 92 LYS QE 166 no 65.0 40.7 0.414 1.017 0.603 3 1 yes 1.213 5 11
1 92 LYS QG 50 yes 95.0 88.5 1.821 2.058 0.237 10 3 yes 1.391 2 4
1 94 LEU QB 91 no 100.0 99.9 0.181 0.181 0.000 8 1 no 0.044 0 0
1 94 LEU QD 45 no 90.0 67.4 2.882 4.277 1.395 10 2 no 0.070 0 0
1 96 SER QB 147 no 65.0 58.8 0.205 0.350 0.144 4 0 no 0.987 0 11
1 97 LYS QB 116 no 90.0 95.7 4.324 4.517 0.193 7 2 yes 1.177 1 2
1 98 LEU QB 94 no 100.0 100.0 2.528 2.528 0.000 8 2 no 0.052 0 0
1 98 LEU QD 58 yes 100.0 100.0 4.163 4.164 0.001 10 4 no 0.077 0 0
1 99 LYS QB 57 no 100.0 97.7 0.156 0.160 0.004 10 4 no 0.106 0 0
1 99 LYS QD 146 no 35.0 9.5 0.088 0.932 0.844 4 0 yes 1.719 7 7
1 100 GLU QB 34 no 100.0 99.5 2.499 2.512 0.013 11 0 no 0.092 0 0
1 100 GLU QG 145 no 100.0 98.4 0.300 0.305 0.005 4 0 no 0.100 0 0
1 101 LYS QB 110 yes 100.0 99.9 1.724 1.726 0.001 7 1 no 0.084 0 0
1 102 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 LEU QB 61 yes 100.0 96.0 0.575 0.599 0.024 10 5 no 0.077 0 0
1 103 LEU QD 2 yes 80.0 76.6 9.389 12.255 2.867 33 14 yes 1.976 17 43
1 104 VAL QG 9 no 100.0 99.9 7.962 7.972 0.010 18 3 no 0.098 0 0
1 106 ASP QB 144 no 75.0 79.5 0.450 0.566 0.116 4 0 yes 1.142 1 2
1 107 GLY QA 141 no 100.0 97.4 3.344 3.435 0.091 5 3 no 0.093 0 0
1 108 GLN QB 25 yes 100.0 99.7 1.465 1.469 0.004 13 5 no 0.080 0 0
1 108 GLN QE 15 yes 85.0 14.1 0.180 1.278 1.097 15 6 no 0.672 0 2
1 110 VAL QG 29 no 100.0 100.0 3.573 3.574 0.002 12 2 no 0.078 0 0
1 112 ILE QG 67 no 100.0 99.6 2.036 2.043 0.007 9 0 no 0.090 0 0
1 113 HIS QB 64 no 80.0 37.8 0.060 0.158 0.098 10 6 no 0.084 0 0
1 114 CYS QB 103 no 60.0 30.3 0.028 0.093 0.065 7 0 no 0.575 0 2
1 115 ASN QB 123 yes 80.0 65.4 0.282 0.431 0.149 6 0 no 0.649 0 8
1 115 ASN QD 32 yes 100.0 97.6 4.340 4.448 0.108 12 6 no 0.899 0 4
1 116 ASP QB 66 no 55.0 82.9 0.567 0.685 0.117 9 0 no 0.647 0 3
1 117 LYS QB 135 no 40.0 62.7 0.112 0.179 0.067 5 0 yes 1.075 1 5
1 117 LYS QD 175 no 55.0 26.5 0.297 1.121 0.825 1 0 yes 1.791 9 10
1 117 LYS QG 161 no 45.0 13.0 0.030 0.227 0.198 3 0 no 0.538 0 2
1 119 ASP QB 88 no 30.0 57.0 0.014 0.025 0.011 8 0 no 0.109 0 0
1 120 ASN QB 76 no 70.0 51.1 0.006 0.012 0.006 9 2 no 0.194 0 0
1 120 ASN QD 159 no 100.0 98.6 0.368 0.374 0.005 4 2 no 0.128 0 0
1 122 LYS QB 134 no 90.0 89.8 0.178 0.199 0.020 5 0 no 0.454 0 0
1 124 SER QB 39 no 70.0 66.1 0.209 0.316 0.107 10 0 no 0.716 0 10
1 125 VAL QG 11 no 95.0 99.0 6.054 6.113 0.059 18 7 no 0.786 0 2
1 126 SER QB 143 no 15.0 32.7 0.004 0.013 0.009 4 0 no 0.259 0 0
1 127 GLY QA 20 no 100.0 99.8 1.189 1.191 0.002 14 3 no 0.094 0 0
1 128 LYS QB 109 yes 100.0 99.9 2.468 2.469 0.001 7 1 no 0.086 0 0
1 128 LYS QG 115 no 90.0 80.6 1.860 2.308 0.448 7 2 yes 1.422 4 6
1 129 VAL QG 3 yes 100.0 99.9 22.680 22.702 0.023 29 6 no 0.129 0 0
1 130 GLY QA 168 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 132 ASP QB 108 no 100.0 98.9 1.181 1.194 0.013 7 1 no 0.100 0 0
1 133 LEU QB 13 no 100.0 99.7 2.872 2.880 0.008 16 9 no 0.094 0 0
1 133 LEU QD 1 yes 95.0 94.8 6.131 6.468 0.336 60 28 no 0.913 0 9
1 136 GLY QA 122 no 60.0 23.0 0.041 0.181 0.139 7 3 no 0.913 0 6
1 137 ASN QB 99 no 45.0 29.0 0.038 0.132 0.094 8 4 no 0.773 0 3
1 137 ASN QD 12 no 100.0 98.3 0.692 0.704 0.012 16 9 no 0.098 0 0
1 138 GLY QA 174 no 20.0 64.2 0.003 0.005 0.002 1 0 no 0.114 0 0
1 141 PHE QB 49 yes 100.0 99.0 0.227 0.229 0.002 10 3 no 0.078 0 0
1 142 LYS QB 48 yes 100.0 99.4 1.211 1.218 0.007 10 3 no 0.153 0 0
1 142 LYS QG 71 yes 95.0 77.0 0.494 0.642 0.148 9 1 no 0.783 0 6
1 143 LYS QB 107 yes 90.0 45.2 0.125 0.276 0.151 7 1 yes 1.141 1 1
1 144 ARG QB 70 no 85.0 11.6 0.045 0.389 0.344 9 1 yes 1.007 1 2
1 144 ARG QG 114 no 20.0 75.6 0.457 0.605 0.147 7 2 no 0.783 0 6
1 145 PHE QB 93 no 100.0 100.0 1.001 1.001 0.000 8 2 no 0.000 0 0
1 146 ILE QG 96 no 100.0 98.9 0.191 0.193 0.002 8 3 no 0.082 0 0
1 147 ASP QB 158 no 65.0 24.8 0.058 0.232 0.175 4 2 no 0.081 0 0
1 148 LYS QB 27 yes 75.0 55.2 0.694 1.256 0.562 13 7 yes 1.116 4 14
1 148 LYS QD 165 yes 75.0 69.0 1.307 1.896 0.589 3 1 yes 1.774 3 9
1 148 LYS QE 157 no 65.0 36.8 0.188 0.510 0.323 4 2 no 0.282 0 0
1 148 LYS QG 130 no 85.0 91.7 1.059 1.154 0.096 6 2 no 0.950 0 2
1 149 ILE QG 38 no 100.0 95.4 0.076 0.079 0.004 10 0 no 0.326 0 0
1 151 ILE QG 75 no 40.0 36.4 0.007 0.020 0.012 9 2 no 0.224 0 0
1 152 ASP QB 65 no 60.0 82.5 0.006 0.008 0.001 9 0 no 0.306 0 0
stop_
save_
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