NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645625 |
6qay   |
34341 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qay
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 62
_Stereo_assign_list.Deassign_percentage 34.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 107.732
_Stereo_assign_list.Total_e_high_states 464.812
_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 31 TRP QB 145 no 93.3 100.0 0.178 0.178 0.000 4 0 no 0.000 0 0
1 32 ASP QB 49 yes 93.3 58.2 3.686 6.333 2.647 19 5 yes 2.213 17 28
1 33 GLN QB 112 no 6.7 81.1 0.045 0.056 0.011 10 6 no 0.262 0 0
1 33 GLN QG 131 no 80.0 6.8 0.050 0.730 0.681 7 4 yes 1.673 7 9
1 34 SER QB 114 no 60.0 3.6 0.002 0.053 0.051 9 1 no 0.430 0 0
1 35 ASP QB 48 no 66.7 0.6 0.007 1.137 1.130 19 4 yes 1.401 7 19
1 36 LEU QB 12 yes 100.0 86.2 1.485 1.723 0.238 34 14 yes 1.190 1 18
1 36 LEU QD 1 no 100.0 94.4 30.536 32.342 1.805 64 18 yes 1.155 3 20
1 37 HIS QB 94 no 73.3 84.1 0.178 0.212 0.034 13 4 yes 1.251 1 3
1 38 ILE QG 26 yes 100.0 45.2 1.215 2.687 1.472 26 13 yes 0.875 0 16
1 39 SER QB 51 no 73.3 78.1 0.399 0.510 0.112 19 9 no 0.660 0 4
1 40 ASP QB 61 no 60.0 27.2 0.094 0.347 0.252 17 5 no 0.863 0 6
1 41 GLN QB 144 no 100.0 99.9 0.091 0.092 0.000 4 0 no 0.031 0 0
1 41 GLN QG 70 no 60.0 12.9 0.581 4.494 3.913 15 4 yes 3.791 16 21
1 43 ASP QB 139 no 86.7 4.0 0.000 0.010 0.010 5 1 no 0.287 0 0
1 45 LYS QB 137 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 45 LYS QD 155 no 100.0 99.3 0.002 0.002 0.000 2 0 no 0.113 0 0
1 45 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 45 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 129 no 60.0 2.2 0.010 0.448 0.438 7 2 no 0.758 0 7
1 48 VAL QG 27 no 86.7 79.2 5.375 6.785 1.410 25 6 yes 2.127 3 12
1 49 CYS QB 110 yes 86.7 68.8 0.478 0.695 0.217 10 4 yes 1.500 1 2
1 51 PRO QB 84 yes 100.0 93.7 1.110 1.184 0.075 14 7 no 0.515 0 1
1 51 PRO QD 132 yes 100.0 86.3 0.125 0.145 0.020 7 6 no 0.446 0 0
1 51 PRO QG 126 yes 100.0 79.6 0.176 0.221 0.045 8 6 no 0.000 0 0
1 52 PHE QB 78 no 86.7 53.8 1.090 2.026 0.936 14 4 yes 2.017 2 6
1 54 LEU QB 28 no 66.7 39.3 0.228 0.579 0.352 25 10 yes 0.707 0 14
1 54 LEU QD 13 no 66.7 61.3 1.600 2.609 1.009 33 14 yes 1.166 2 13
1 55 PHE QB 35 no 100.0 54.2 0.316 0.583 0.267 22 5 no 0.518 0 1
1 57 VAL QG 42 no 100.0 99.1 14.516 14.650 0.134 20 6 no 0.660 0 4
1 58 LEU QB 53 no 100.0 91.5 0.727 0.794 0.068 19 11 no 0.541 0 2
1 58 LEU QD 10 no 100.0 88.3 26.167 29.642 3.476 35 19 yes 1.300 1 4
1 59 GLU QB 46 yes 100.0 98.6 1.516 1.538 0.022 20 12 no 0.389 0 0
1 59 GLU QG 32 yes 100.0 94.9 2.375 2.501 0.126 24 15 yes 1.101 1 2
1 60 ASN QB 39 no 46.7 31.3 0.284 0.909 0.625 21 7 yes 1.399 1 11
1 62 GLY QA 71 no 100.0 75.1 3.158 4.206 1.048 15 5 yes 1.072 1 18
1 63 GLU QB 111 no 93.3 94.3 0.039 0.041 0.002 10 5 no 0.272 0 0
1 63 GLU QG 87 no 73.3 34.2 0.077 0.225 0.148 14 9 no 0.652 0 2
1 64 LYS QB 83 no 73.3 61.1 0.049 0.080 0.031 14 6 no 0.625 0 1
1 64 LYS QD 147 no 60.0 16.3 0.063 0.388 0.324 4 3 yes 0.832 0 10
1 64 LYS QE 179 no 86.7 42.5 0.029 0.068 0.039 1 1 no 0.780 0 2
1 64 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 LEU QB 60 no 60.0 100.0 0.122 0.122 0.000 17 5 no 0.008 0 0
1 65 LEU QD 11 no 100.0 94.4 8.432 8.934 0.503 34 11 yes 1.106 1 14
1 66 LYS QB 125 no 53.3 79.6 0.199 0.250 0.051 8 5 no 0.342 0 0
1 66 LYS QD 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 LYS QG 140 no 13.3 40.0 0.002 0.005 0.003 5 2 no 0.163 0 0
1 67 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LYS QD 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 LYS QG 177 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 LYS QB 69 yes 86.7 60.0 0.751 1.250 0.500 16 8 no 0.442 0 0
1 69 LYS QD 82 no 6.7 100.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 69 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 69 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 70 TRP QB 36 no 100.0 86.8 3.209 3.698 0.489 22 7 no 0.292 0 0
1 71 LYS QB 62 yes 100.0 98.0 1.575 1.607 0.032 17 6 no 0.610 0 1
1 71 LYS QD 73 no 40.0 24.2 0.117 0.483 0.367 15 7 yes 1.135 2 7
1 71 LYS QE 109 no 66.7 25.4 0.418 1.643 1.225 11 8 yes 1.912 7 10
1 71 LYS QG 65 no 53.3 62.2 1.385 2.228 0.843 17 11 yes 2.409 10 23
1 72 TRP QB 22 yes 100.0 100.0 0.307 0.307 0.000 27 6 no 0.014 0 0
1 73 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 GLU QG 136 no 13.3 25.3 0.001 0.002 0.002 6 4 no 0.156 0 0
1 74 LEU QB 15 no 73.3 14.3 0.060 0.419 0.359 32 17 yes 1.083 1 5
1 74 LEU QD 2 no 100.0 91.7 27.094 29.533 2.438 61 20 yes 1.309 4 19
1 75 HIS QB 6 no 100.0 75.7 5.436 7.180 1.744 46 17 yes 1.607 5 17
1 76 LYS QB 95 no 100.0 91.1 2.467 2.707 0.241 13 5 no 0.107 0 0
1 76 LYS QE 40 no 46.7 7.8 0.151 1.947 1.796 21 11 yes 1.480 6 15
1 77 LEU QB 75 yes 100.0 100.0 0.149 0.149 0.000 14 3 no 0.000 0 0
1 77 LEU QD 88 no 100.0 100.0 4.698 4.700 0.001 13 1 no 0.143 0 0
1 78 GLU QB 81 no 100.0 96.7 2.674 2.766 0.092 14 6 no 0.545 0 2
1 78 GLU QG 56 no 33.3 8.0 0.584 7.309 6.724 18 11 yes 2.385 14 27
1 79 ASN QB 44 no 40.0 66.6 0.091 0.137 0.046 20 10 no 0.406 0 0
1 79 ASN QD 68 no 40.0 84.0 1.134 1.350 0.216 16 8 yes 1.295 2 2
1 81 ARG QB 175 no 100.0 84.0 0.004 0.005 0.001 1 1 no 0.000 0 0
1 82 LYS QB 174 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 LYS QG 149 no 13.3 34.3 0.008 0.024 0.015 3 0 no 0.482 0 0
1 83 PRO QB 77 no 100.0 99.6 0.959 0.963 0.004 14 4 no 0.151 0 0
1 83 PRO QD 130 no 100.0 100.0 0.014 0.014 0.000 7 4 no 0.000 0 0
1 83 PRO QG 93 yes 100.0 54.1 3.261 6.033 2.772 13 4 yes 2.704 10 14
1 84 LEU QB 128 no 100.0 100.0 0.963 0.963 0.000 7 2 no 0.000 0 0
1 84 LEU QD 7 no 100.0 96.4 20.895 21.679 0.783 45 13 no 0.273 0 0
1 85 LYS QB 92 no 93.3 71.8 2.508 3.495 0.987 13 4 yes 1.670 1 4
1 85 LYS QD 173 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 86 ASP QB 80 yes 80.0 73.7 3.926 5.326 1.400 14 5 yes 1.881 7 23
1 87 GLY QA 99 yes 100.0 60.7 5.372 8.851 3.479 12 5 yes 1.372 6 34
1 88 ASN QB 24 no 60.0 6.4 0.446 7.000 6.554 27 19 yes 2.891 20 34
1 88 ASN QD 63 yes 93.3 25.2 3.264 12.935 9.671 17 10 yes 2.293 12 26
1 89 VAL QG 3 no 93.3 78.8 17.104 21.692 4.588 54 19 yes 2.231 11 36
1 90 ILE QG 38 yes 100.0 49.2 2.082 4.229 2.148 22 9 yes 1.256 6 32
1 91 GLU QB 31 no 40.0 0.0 0.000 0.501 0.501 25 15 yes 0.741 0 14
1 91 GLU QG 41 no 80.0 61.8 2.887 4.671 1.784 20 6 yes 2.903 3 12
1 92 LYS QB 98 no 93.3 91.3 0.069 0.076 0.007 12 3 no 0.285 0 0
1 92 LYS QD 143 yes 100.0 96.9 0.762 0.787 0.025 5 5 no 0.000 0 0
1 92 LYS QE 162 no 86.7 35.8 0.016 0.044 0.028 2 2 no 0.000 0 0
1 92 LYS QG 91 yes 93.3 84.2 1.938 2.301 0.363 13 4 no 0.406 0 0
1 93 GLY QA 90 yes 100.0 88.0 0.299 0.339 0.041 13 4 no 0.000 0 0
1 94 PHE QB 34 no 66.7 59.2 2.277 3.848 1.571 23 10 yes 1.360 4 5
1 95 VAL QG 4 no 100.0 94.2 10.217 10.849 0.633 48 24 yes 0.941 0 13
1 97 ASN QB 43 yes 100.0 82.5 5.345 6.475 1.130 20 10 yes 1.289 5 12
1 97 ASN QD 113 no 6.7 100.0 0.003 0.003 0.000 10 8 no 0.000 0 0
1 98 GLN QB 89 no 46.7 100.0 0.001 0.001 0.000 13 2 no 0.000 0 0
1 98 GLN QE 64 yes 100.0 80.0 1.733 2.165 0.432 17 11 yes 1.400 2 3
1 98 GLN QG 72 yes 100.0 100.0 1.858 1.858 0.000 15 6 no 0.000 0 0
1 99 ILE QG 25 yes 100.0 80.0 0.443 0.553 0.111 26 12 no 0.000 0 0
1 100 GLY QA 85 no 80.0 100.0 0.022 0.022 0.000 14 8 no 0.000 0 0
1 102 SER QB 102 no 80.0 50.6 0.067 0.132 0.065 12 7 no 0.780 0 4
1 103 LEU QB 21 no 100.0 91.1 5.201 5.709 0.507 28 15 no 0.054 0 0
1 103 LEU QD 20 no 100.0 95.6 25.057 26.218 1.161 28 11 yes 0.900 0 16
1 104 TYR QB 18 yes 100.0 96.4 0.437 0.453 0.016 30 15 no 0.179 0 0
1 105 LYS QB 19 no 100.0 77.6 4.074 5.249 1.175 29 16 yes 1.134 1 8
1 105 LYS QD 148 no 60.0 91.7 0.031 0.034 0.003 4 4 no 0.000 0 0
1 105 LYS QE 45 no 40.0 100.0 0.037 0.037 0.000 20 11 no 0.000 0 0
1 105 LYS QG 74 no 100.0 81.1 2.789 3.439 0.650 15 9 yes 1.092 1 9
1 106 ILE QG 138 yes 100.0 96.8 2.072 2.140 0.069 5 1 no 0.461 0 0
1 107 GLU QB 59 no 53.3 14.9 0.510 3.424 2.914 17 5 yes 1.999 16 29
1 107 GLU QG 86 no 86.7 82.6 0.698 0.846 0.148 14 9 yes 1.098 1 1
1 109 LYS QB 101 yes 93.3 34.1 0.676 1.979 1.303 12 6 yes 1.750 1 7
1 109 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 110 LYS QB 135 no 100.0 100.0 0.085 0.085 0.000 6 4 no 0.000 0 0
1 110 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 110 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 LYS QB 100 no 100.0 100.0 1.502 1.503 0.001 12 6 no 0.000 0 0
1 111 LYS QD 122 no 100.0 62.2 0.363 0.584 0.221 8 4 no 0.000 0 0
1 111 LYS QE 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 LYS QG 76 yes 100.0 99.4 2.039 2.051 0.012 14 4 no 0.311 0 0
1 114 PRO QB 105 yes 100.0 79.6 0.716 0.899 0.183 11 3 no 0.035 0 0
1 114 PRO QD 172 no 100.0 98.7 0.020 0.020 0.000 1 1 no 0.446 0 0
1 115 GLY QA 52 no 100.0 81.1 2.330 2.874 0.544 19 10 yes 1.031 1 9
1 116 ILE QG 67 no 100.0 73.2 0.717 0.979 0.262 16 6 yes 0.725 0 8
1 117 TYR QB 23 yes 100.0 78.8 0.259 0.329 0.070 27 11 no 0.554 0 1
1 119 PHE QB 17 no 73.3 49.9 0.063 0.125 0.063 30 12 no 0.468 0 0
1 120 LYS QB 9 yes 100.0 85.9 9.566 11.133 1.567 36 21 yes 0.904 0 26
1 120 LYS QD 66 no 100.0 100.0 0.005 0.005 0.000 17 12 no 0.165 0 0
1 120 LYS QE 96 no 33.3 59.0 0.078 0.132 0.054 13 9 no 0.813 0 1
1 120 LYS QG 16 no 100.0 100.0 0.034 0.034 0.000 31 17 no 0.489 0 0
1 121 VAL QG 8 no 100.0 89.9 16.882 18.773 1.891 45 17 yes 1.028 1 28
1 122 TYR QB 103 no 6.7 3.2 0.016 0.492 0.476 11 1 no 0.647 0 4
1 123 LYS QB 29 no 93.3 80.5 1.800 2.235 0.436 25 11 yes 2.039 2 3
1 123 LYS QD 107 no 60.0 57.9 0.426 0.736 0.310 11 5 no 1.000 0 6
1 123 LYS QE 106 no 66.7 45.1 1.888 4.186 2.298 11 4 yes 2.793 20 28
1 123 LYS QG 152 yes 93.3 92.5 0.237 0.256 0.019 3 1 no 0.044 0 0
1 124 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 124 PRO QD 14 no 100.0 100.0 0.004 0.004 0.000 33 17 no 0.232 0 0
1 124 PRO QG 141 yes 100.0 100.0 0.447 0.447 0.000 5 3 no 0.000 0 0
1 126 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 127 TYR QB 54 no 86.7 100.0 0.371 0.371 0.000 19 13 no 0.000 0 0
1 128 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 128 PRO QD 104 no 6.7 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 128 PRO QG 171 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 130 ASN QB 120 no 40.0 51.1 0.162 0.317 0.155 8 2 yes 1.187 1 2
1 131 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 132 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 134 PHE QB 30 yes 100.0 75.7 0.484 0.639 0.155 25 12 no 0.646 0 3
1 135 GLU QB 146 yes 100.0 99.6 0.107 0.107 0.000 4 2 no 0.053 0 0
1 135 GLU QG 134 no 40.0 66.0 0.295 0.447 0.152 6 3 no 0.889 0 9
1 136 TRP QB 33 yes 100.0 86.5 3.304 3.818 0.514 23 8 no 0.635 0 4
1 137 SER QB 57 yes 80.0 52.0 0.656 1.262 0.606 17 4 no 0.758 0 9
1 138 GLU QB 123 yes 93.3 85.6 0.640 0.747 0.107 8 5 no 0.988 0 1
1 138 GLU QG 133 yes 86.7 98.9 0.157 0.159 0.002 6 2 no 0.127 0 0
1 139 PRO QB 118 yes 100.0 84.4 4.559 5.402 0.843 9 6 yes 1.305 5 15
1 139 PRO QD 108 no 100.0 51.7 2.312 4.473 2.161 11 8 yes 1.636 9 16
1 139 PRO QG 55 no 100.0 97.0 1.852 1.909 0.057 18 11 no 0.619 0 1
1 140 MET QB 47 no 26.7 80.9 0.026 0.032 0.006 20 14 no 0.226 0 0
1 140 MET QG 37 no 100.0 91.5 2.390 2.611 0.221 22 9 no 0.243 0 0
1 141 ARG QB 50 yes 100.0 56.3 1.890 3.356 1.466 19 9 yes 2.037 9 9
1 141 ARG QD 159 no 86.7 35.8 0.066 0.183 0.117 2 2 no 0.000 0 0
1 141 ARG QG 97 no 33.3 55.4 1.375 2.483 1.109 12 3 yes 2.919 5 5
1 142 LEU QB 58 no 86.7 58.0 1.520 2.621 1.101 17 5 yes 1.849 7 13
1 142 LEU QD 5 no 93.3 68.9 5.411 7.854 2.443 46 11 yes 2.433 8 30
1 144 LYS QB 79 no 100.0 93.2 0.407 0.437 0.030 14 5 no 0.335 0 0
1 144 LYS QD 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 144 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 144 LYS QG 115 no 73.3 72.4 0.121 0.167 0.046 9 3 yes 1.038 1 4
1 145 CYS QB 119 no 46.7 31.3 0.069 0.220 0.151 8 2 no 0.987 0 1
1 146 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 147 GLU QB 150 no 6.7 55.4 0.002 0.004 0.002 3 1 no 0.155 0 0
1 147 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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