NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425028 |
2g46   |
6997 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g46
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 196
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 9.2
_Stereo_assign_list.Deassign_count 54
_Stereo_assign_list.Deassign_percentage 27.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 617.190
_Stereo_assign_list.Total_e_high_states 902.327
_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 MET QB 90 no 65.0 32.0 0.807 2.524 1.717 11 5 yes 4.700 8 15
1 1 MET QG 89 no 100.0 0.0 0.000 3.449 3.449 11 5 yes 4.501 12 17
1 2 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 27 8 no 0.000 0 0
1 2 PHE QD 131 no 70.0 46.4 0.810 1.746 0.935 8 2 yes 1.441 3 27
1 2 PHE QE 172 no 55.0 2.3 0.154 6.700 6.546 4 1 yes 2.982 25 32
1 3 ASN QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ASP QB 156 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 ARG QB 121 no 10.0 100.0 0.004 0.004 0.000 9 4 no 0.000 0 0
1 5 ARG QD 124 no 5.0 21.1 0.009 0.041 0.033 9 6 no 0.517 0 1
1 5 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 6 VAL QG 13 no 50.0 4.8 0.407 8.459 8.052 28 10 yes 3.682 25 38
1 7 ILE QG 41 yes 100.0 81.1 5.684 7.007 1.323 19 7 yes 1.892 11 17
1 8 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 9 LYS QB 38 no 100.0 100.0 0.051 0.051 0.000 20 13 no 0.410 0 0
1 9 LYS QD 80 no 100.0 100.0 0.026 0.026 0.000 13 12 no 0.715 0 1
1 9 LYS QE 25 yes 95.0 58.2 0.797 1.368 0.571 22 16 yes 1.622 2 13
1 9 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 19 13 no 0.000 0 0
1 10 LYS QB 142 no 95.0 31.1 0.088 0.282 0.195 7 3 yes 1.708 2 3
1 10 LYS QD 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LYS QE 186 no 75.0 38.2 0.006 0.016 0.010 2 1 no 0.415 0 0
1 10 LYS QG 171 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 11 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 12 PRO QB 123 no 95.0 71.6 0.033 0.046 0.013 9 5 no 0.556 0 1
1 12 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 12 PRO QG 46 no 100.0 0.0 0.000 0.108 0.108 18 11 no 0.784 0 3
1 13 LEU QB 77 no 100.0 95.3 2.182 2.289 0.107 13 8 no 0.784 0 3
1 13 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 GLY QA 145 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 15 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 16 TYR QD 178 no 40.0 94.9 0.194 0.204 0.010 3 0 no 0.332 0 0
1 16 TYR QE 160 no 30.0 16.1 0.046 0.282 0.237 5 3 no 0.602 0 1
1 17 GLY QA 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 6 no 70.0 48.2 40.324 83.577 43.254 38 13 yes 2.415 28 67
1 19 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 19 PHE QD 54 no 100.0 95.2 2.717 2.854 0.137 16 10 no 0.715 0 1
1 21 ARG QB 34 no 20.0 100.0 0.042 0.042 0.000 21 11 no 0.000 0 0
1 21 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 23 12 no 0.000 0 0
1 21 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 22 LYS QB 61 no 95.0 100.0 0.073 0.073 0.000 15 8 no 0.026 0 0
1 22 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 19 14 no 0.000 0 0
1 22 LYS QE 11 no 90.0 0.2 0.006 3.000 2.995 29 23 no 0.662 0 3
1 22 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 14 11 no 0.000 0 0
1 23 SER QB 20 no 40.0 1.0 0.006 0.590 0.584 24 2 no 0.841 0 11
1 24 PHE QB 17 no 20.0 100.0 0.043 0.043 0.000 25 7 no 0.000 0 0
1 24 PHE QD 8 yes 95.0 55.7 19.734 35.434 15.701 33 17 yes 3.358 69 99
1 24 PHE QE 5 no 65.0 1.7 0.455 26.529 26.073 39 24 yes 4.289 132 197
1 25 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 18 9 no 0.000 0 0
1 25 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 26 LYS QB 9 no 30.0 1.9 0.005 0.246 0.241 33 22 no 0.765 0 9
1 26 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 26 LYS QE 55 no 40.0 0.6 0.709 121.077 120.368 16 11 yes 12.074 24 35
1 26 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 25 15 no 0.000 0 0
1 27 GLY QA 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 51 no 75.0 56.0 1.302 2.324 1.022 16 9 yes 1.121 2 7
1 28 GLU QG 66 no 100.0 24.3 11.575 47.544 35.969 14 9 yes 6.530 25 34
1 29 LEU QB 29 no 55.0 74.8 0.225 0.301 0.076 21 9 no 0.801 0 3
1 29 LEU QD 7 no 100.0 100.0 0.002 0.002 0.000 37 16 no 0.112 0 0
1 30 VAL QG 12 no 90.0 30.2 6.258 20.735 14.478 28 7 yes 4.301 34 39
1 31 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 34 LEU QB 82 no 0.0 0.0 0.000 0.013 0.013 12 7 no 0.453 0 0
1 34 LEU QD 33 no 50.0 13.3 0.126 0.950 0.824 21 11 yes 1.524 7 14
1 35 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 36 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 37 VAL QG 1 no 100.0 81.4 5.698 6.998 1.300 56 24 yes 1.301 7 33
1 38 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 38 ARG QD 24 yes 95.0 32.4 12.130 37.469 25.339 22 16 yes 3.656 75 77
1 38 ARG QG 53 yes 75.0 31.9 10.189 31.961 21.772 16 10 yes 5.577 20 20
1 39 HIS QB 115 no 100.0 0.0 0.000 0.023 0.023 9 0 no 0.293 0 0
1 40 ASN QB 114 no 100.0 50.0 0.017 0.034 0.017 9 0 no 0.435 0 0
1 41 ASP QB 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ASP QB 100 no 0.0 0.0 0.000 12.384 12.384 10 2 yes 3.109 30 37
1 43 TRP QB 85 no 0.0 0.0 0.000 0.036 0.036 11 2 no 0.570 0 1
1 44 GLY QA 177 no 100.0 100.0 0.016 0.016 0.000 3 0 no 0.474 0 0
1 47 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 15 no 10.0 100.0 0.007 0.007 0.000 26 4 no 0.000 0 0
1 48 GLU QB 32 no 85.0 21.5 0.751 3.495 2.744 21 10 yes 1.284 1 2
1 48 GLU QG 44 no 80.0 84.7 0.557 0.658 0.100 18 6 yes 1.011 1 2
1 49 ASP QB 129 yes 80.0 43.5 2.899 6.659 3.759 8 1 yes 3.357 20 20
1 50 TYR QB 130 no 100.0 99.8 0.055 0.055 0.000 8 2 no 0.468 0 0
1 50 TYR QD 141 yes 100.0 99.7 7.302 7.327 0.025 7 2 no 0.457 0 0
1 50 TYR QE 170 yes 100.0 91.8 14.611 15.916 1.305 4 1 yes 1.939 9 15
1 51 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 51 LEU QD 2 no 45.0 56.9 1.513 2.658 1.145 55 23 yes 1.593 24 36
1 52 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 52 PHE QD 88 no 55.0 42.0 1.189 2.828 1.639 11 5 yes 3.005 11 12
1 52 PHE QE 159 no 65.0 56.0 0.680 1.216 0.535 5 3 yes 1.183 1 9
1 53 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 ARG QD 179 no 70.0 34.0 1.791 5.267 3.476 3 1 yes 2.565 15 17
1 56 ASN QB 96 no 95.0 0.0 0.000 6.446 6.446 10 0 yes 2.703 40 48
1 57 MET QB 31 no 50.0 37.1 0.277 0.748 0.471 21 10 no 0.000 0 0
1 57 MET QG 10 no 100.0 0.0 0.000 0.000 0.000 29 13 no 0.000 0 0
1 58 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 MET QB 101 no 25.0 100.0 0.012 0.012 0.000 10 3 no 0.000 0 0
1 62 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 62 LEU QD 36 no 80.0 81.0 0.454 0.561 0.107 20 6 no 0.699 0 3
1 63 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 64 PHE QB 144 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 64 PHE QD 52 no 70.0 59.3 4.389 7.398 3.010 16 10 yes 2.609 17 24
1 64 PHE QE 161 no 40.0 15.7 1.823 11.587 9.763 5 4 yes 2.588 11 26
1 65 GLY QA 58 no 90.0 0.0 0.000 4.891 4.891 15 4 no 0.000 0 0
1 67 ILE QG 140 no 100.0 76.1 0.054 0.071 0.017 7 2 no 0.000 0 0
1 68 PHE QB 98 no 95.0 100.0 0.183 0.183 0.000 10 1 no 0.000 0 0
1 68 PHE QD 30 no 95.0 77.1 20.186 26.169 5.983 21 10 yes 3.725 39 59
1 68 PHE QE 22 no 70.0 31.9 12.676 39.682 27.006 22 10 yes 4.870 58 65
1 69 ASN QB 99 no 0.0 0.0 0.000 1.415 1.415 10 2 yes 1.263 4 16
1 70 HIS QB 196 no 100.0 99.8 0.852 0.853 0.002 1 1 no 0.000 0 0
1 71 SER QB 71 no 45.0 85.5 0.186 0.218 0.032 13 0 no 0.728 0 1
1 72 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 72 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 LYS QE 162 no 60.0 3.3 0.021 0.641 0.620 5 5 no 0.272 0 0
1 72 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 73 ASP QB 136 no 80.0 62.8 0.056 0.090 0.033 7 0 no 0.536 0 1
1 74 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 74 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 PRO QG 104 no 20.0 100.0 0.057 0.057 0.000 10 5 no 0.010 0 0
1 75 ASN QB 116 no 100.0 100.0 0.036 0.036 0.000 9 1 no 0.775 0 1
1 77 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 ARG QD 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QG 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 79 GLU QB 79 yes 100.0 7.0 0.300 4.313 4.012 13 9 no 0.018 0 0
1 79 GLU QG 120 no 65.0 38.1 4.154 10.917 6.763 9 4 yes 1.827 6 11
1 80 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 80 LEU QD 4 no 80.0 43.2 1.413 3.273 1.860 41 21 yes 1.941 12 23
1 83 GLY QA 174 yes 75.0 49.2 1.119 2.275 1.156 4 2 yes 2.105 4 6
1 84 LEU QB 37 no 50.0 41.3 0.597 1.445 0.849 20 10 yes 1.985 6 11
1 84 LEU QD 3 no 50.0 1.6 0.121 7.744 7.624 42 21 yes 3.048 43 74
1 85 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 85 LYS QD 152 no 5.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 85 LYS QE 56 no 55.0 27.3 2.301 8.436 6.135 16 13 yes 2.357 18 33
1 85 LYS QG 65 no 100.0 100.0 0.033 0.033 0.000 14 9 no 0.000 0 0
1 86 ARG QB 143 no 55.0 72.8 0.223 0.306 0.083 7 4 no 0.000 0 0
1 86 ARG QD 49 no 5.0 17.5 0.009 0.054 0.045 17 8 no 0.000 0 0
1 86 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 87 MET QB 173 no 100.0 75.2 0.027 0.036 0.009 4 2 no 0.000 0 0
1 87 MET QG 158 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 88 ARG QB 94 no 65.0 90.0 2.196 2.439 0.243 11 8 no 0.112 0 0
1 88 ARG QD 126 no 45.0 70.4 0.106 0.151 0.045 9 7 no 0.018 0 0
1 88 ARG QG 157 no 65.0 68.2 2.909 4.268 1.359 5 3 no 0.000 0 0
1 89 ILE QG 28 yes 95.0 54.6 1.989 3.643 1.654 21 5 yes 2.032 11 20
1 90 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 90 PHE QD 35 no 65.0 61.0 4.116 6.753 2.636 21 14 yes 3.482 28 42
1 90 PHE QE 68 no 65.0 54.9 4.966 9.052 4.086 14 12 yes 3.701 46 57
1 92 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 21 2 no 0.596 0 1
1 93 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 93 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 LYS QG 78 yes 95.0 89.1 0.443 0.497 0.054 13 9 no 0.775 0 2
1 94 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 94 PRO QD 26 no 15.0 100.0 0.007 0.007 0.000 22 19 no 0.000 0 0
1 94 PRO QG 19 no 15.0 100.0 0.010 0.010 0.000 25 17 no 0.000 0 0
1 95 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 97 ILE QG 16 no 95.0 98.8 0.886 0.896 0.011 25 2 no 0.271 0 0
1 98 GLY QA 113 yes 100.0 70.1 1.497 2.135 0.638 9 0 yes 0.886 0 25
1 99 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 99 GLU QG 70 no 100.0 0.0 0.000 0.079 0.079 13 0 no 0.559 0 1
1 100 GLU QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 103 ILE QG 191 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.010 0 0
1 105 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 105 TYR QD 87 no 75.0 25.9 1.139 4.394 3.256 11 5 yes 1.968 30 40
1 105 TYR QE 63 no 75.0 24.7 5.840 23.676 17.836 14 8 yes 5.220 23 25
1 106 GLY QA 176 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.298 0 0
1 107 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 108 ASP QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 109 TYR QD 107 yes 85.0 39.3 21.421 54.508 33.087 10 6 yes 4.633 56 69
1 109 TYR QE 147 yes 85.0 33.9 20.640 60.926 40.286 6 2 yes 6.428 59 60
1 110 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 111 LEU QB 102 no 75.0 87.0 0.494 0.568 0.074 10 4 no 0.989 0 2
1 111 LEU QD 50 yes 75.0 8.9 3.029 34.179 31.149 16 7 yes 5.452 47 51
1 112 SER QB 139 no 75.0 34.2 0.060 0.174 0.115 7 2 no 0.989 0 5
1 113 ARG QB 93 yes 90.0 52.4 0.301 0.576 0.274 11 8 no 0.836 0 4
1 113 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 113 ARG QG 92 no 10.0 77.6 0.009 0.012 0.003 11 8 no 0.000 0 0
1 114 PRO QB 111 no 15.0 26.3 0.082 0.313 0.231 10 8 no 0.761 0 1
1 114 PRO QD 23 no 60.0 58.3 0.454 0.778 0.324 22 16 yes 1.411 3 5
1 114 PRO QG 125 yes 90.0 52.0 0.142 0.274 0.132 9 7 no 0.836 0 4
1 115 ARG QB 106 no 5.0 100.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 115 ARG QD 110 no 70.0 70.8 0.393 0.556 0.162 10 8 yes 2.093 1 3
1 115 ARG QG 150 no 35.0 0.9 0.021 2.286 2.264 6 4 no 0.995 0 3
1 116 LEU QB 59 no 75.0 23.8 4.343 18.248 13.905 15 6 yes 5.282 24 28
1 116 LEU QD 40 no 55.0 16.7 0.468 2.803 2.335 19 7 yes 2.510 16 26
1 118 GLN QB 132 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 118 GLN QG 175 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 119 ASN QB 168 no 70.0 9.7 1.291 13.274 11.982 4 1 yes 3.921 16 18
3 5 ARG QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 5 ARG QD 190 no 5.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
3 5 ARG QG 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 10 LYS QG 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 16 TYR QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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