NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492406 |
2k4w   |
15112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 195
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 57
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 404.350
_Stereo_assign_list.Total_e_high_states 682.135
_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 SER QB 44 no 46.7 100.0 0.345 0.345 0.000 51 15 no 0.000 0 0
1 3 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 39 6 no 0.000 0 0
1 3 GLU QG 129 no 16.7 100.0 0.016 0.016 0.000 24 6 no 0.000 0 0
1 4 LYS QB 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 23 no 86.7 100.0 1.245 1.245 0.000 62 9 no 0.000 0 0
1 6 GLY QA 78 no 100.0 100.0 0.000 0.000 0.000 38 9 no 0.002 0 0
1 7 MET QB 74 no 73.3 100.0 1.288 1.288 0.000 39 8 no 0.000 0 0
1 7 MET QG 27 no 43.3 100.0 0.600 0.600 0.000 59 23 no 0.000 0 0
1 8 ASN QB 46 no 30.0 100.0 0.033 0.033 0.000 50 11 no 0.000 0 0
1 8 ASN QD 11 yes 100.0 100.0 1.613 1.613 0.000 77 29 no 0.000 0 0
1 9 LEU QB 83 no 100.0 99.9 2.979 2.981 0.002 36 9 no 0.157 0 0
1 9 LEU QD 18 no 70.0 100.0 0.850 0.850 0.000 70 18 no 0.000 0 0
1 10 VAL QG 4 no 96.7 100.0 0.726 0.726 0.000 125 21 no 0.000 0 0
1 13 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 23 9 no 0.000 0 0
1 13 GLN QE 80 no 100.0 100.0 0.012 0.012 0.000 38 17 no 0.206 0 0
1 13 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 23 8 no 0.000 0 0
1 14 GLY QA 77 yes 100.0 100.0 0.138 0.138 0.000 38 9 no 0.000 0 0
1 15 VAL QG 16 no 36.7 100.0 0.081 0.081 0.000 74 42 no 0.000 0 0
1 16 GLY QA 116 no 100.0 100.0 0.003 0.003 0.000 29 9 no 0.157 0 0
1 17 GLN QE 145 no 16.7 100.0 0.345 0.345 0.000 22 10 no 0.000 0 0
1 17 GLN QG 158 no 100.0 0.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 18 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 41 12 no 0.000 0 0
1 19 ILE QG 141 no 16.7 100.0 0.055 0.055 0.000 22 0 no 0.000 0 0
1 20 GLY QA 35 no 100.0 100.0 0.053 0.053 0.000 55 12 no 0.516 0 3
1 23 VAL QG 81 no 93.3 100.0 0.255 0.255 0.000 37 9 no 0.000 0 0
1 24 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 35 3 no 0.000 0 0
1 25 ASP QB 21 no 100.0 100.0 2.415 2.415 0.000 64 18 no 0.000 0 0
1 26 GLU QB 79 no 46.7 100.0 0.014 0.014 0.000 38 10 no 0.000 0 0
1 26 GLU QG 114 no 30.0 100.0 0.666 0.666 0.000 29 7 no 0.000 0 0
1 28 GLU QB 109 no 26.7 100.0 0.200 0.200 0.000 30 7 no 0.000 0 0
1 28 GLU QG 143 no 13.3 100.0 0.011 0.011 0.000 22 4 no 0.000 0 0
1 29 GLY QA 150 no 100.0 100.0 0.000 0.000 0.000 20 3 no 0.067 0 0
1 30 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 33 0 no 0.000 0 0
1 31 LEU QB 38 no 100.0 100.0 0.680 0.680 0.000 53 7 no 0.000 0 0
1 31 LEU QD 3 no 100.0 100.0 2.039 2.039 0.000 136 37 no 0.000 0 0
1 32 LYS QB 75 no 100.0 100.0 1.509 1.509 0.000 39 9 no 0.000 0 0
1 32 LYS QE 86 no 96.7 100.0 2.418 2.418 0.000 34 6 no 0.000 0 0
1 33 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 58 12 no 0.000 0 0
1 35 PRO QB 107 no 100.0 100.0 3.004 3.004 0.000 31 14 no 0.000 0 0
1 35 PRO QD 30 no 100.0 100.0 0.831 0.831 0.000 57 15 no 0.000 0 0
1 35 PRO QG 108 no 50.0 100.0 0.059 0.059 0.000 30 7 no 0.000 0 0
1 36 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 34 9 no 0.000 0 0
1 37 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 45 15 no 0.000 0 0
1 37 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 116 48 no 0.014 0 0
1 38 LYS QB 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 LYS QG 149 no 10.0 100.0 0.006 0.006 0.000 20 0 no 0.000 0 0
1 40 LEU QB 70 no 100.0 100.0 0.000 0.000 0.000 40 18 no 0.000 0 0
1 40 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 91 18 no 0.000 0 0
1 41 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 41 PRO QD 37 no 13.3 100.0 0.008 0.008 0.000 55 26 no 0.000 0 0
1 41 PRO QG 170 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 42 PRO QB 142 no 10.0 100.0 0.049 0.049 0.000 22 4 no 0.000 0 0
1 42 PRO QD 131 no 13.3 100.0 0.002 0.002 0.000 24 9 no 0.000 0 0
1 42 PRO QG 97 no 96.7 81.3 0.013 0.015 0.003 33 8 no 0.375 0 0
1 43 GLY QA 148 no 100.0 100.0 0.017 0.017 0.000 21 9 no 0.375 0 0
1 44 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 44 GLU QG 121 no 10.0 57.5 0.002 0.004 0.002 27 7 no 0.115 0 0
1 45 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 53 21 no 0.000 0 0
1 46 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 29 9 no 0.000 0 0
1 47 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 55 21 no 0.000 0 0
1 48 HIS QB 187 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 ILE QG 76 no 10.0 100.0 0.002 0.002 0.000 39 12 no 0.000 0 0
1 52 ASN QB 59 no 100.0 100.0 0.025 0.025 0.000 42 6 no 0.355 0 0
1 52 ASN QD 43 yes 100.0 96.1 3.033 3.156 0.122 51 15 no 0.585 0 3
1 53 GLY QA 49 yes 100.0 88.5 0.164 0.185 0.021 47 9 no 0.339 0 0
1 54 SER QB 48 no 33.3 1.4 0.038 2.650 2.612 48 6 yes 1.513 27 84
1 55 CYS QB 53 no 80.0 79.9 3.265 4.085 0.819 46 24 yes 1.035 3 6
1 56 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 24 13 no 0.000 0 0
1 56 GLN QE 47 no 70.0 5.9 0.504 8.568 8.064 49 25 yes 2.394 87 114
1 56 GLN QG 172 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 57 PRO QB 58 yes 100.0 85.6 1.018 1.188 0.171 42 0 yes 1.041 3 6
1 57 PRO QD 99 no 80.0 100.0 1.532 1.532 0.000 32 9 no 0.000 0 0
1 59 ILE QG 167 yes 100.0 87.4 0.169 0.193 0.024 17 0 no 0.397 0 0
1 60 LYS QB 85 no 73.3 47.9 0.413 0.863 0.449 35 6 yes 1.845 6 21
1 60 LYS QG 122 no 46.7 52.1 0.823 1.580 0.757 27 9 yes 1.149 3 15
1 61 ASP QB 66 no 43.3 54.1 1.005 1.856 0.852 41 18 yes 1.257 6 39
1 62 GLY QA 135 no 30.0 80.3 0.188 0.234 0.046 23 3 no 0.551 0 3
1 63 GLN QB 106 no 66.7 80.7 0.158 0.196 0.038 31 12 no 0.489 0 0
1 63 GLN QE 92 no 100.0 91.8 17.595 19.174 1.579 34 21 yes 1.364 12 24
1 65 VAL QG 96 no 66.7 97.9 1.578 1.611 0.033 33 6 no 0.316 0 0
1 68 GLU QB 103 no 20.0 71.1 0.102 0.144 0.042 31 4 no 0.484 0 0
1 68 GLU QG 127 no 90.0 27.8 0.075 0.270 0.195 25 1 yes 1.611 3 3
1 71 GLY QA 130 no 3.3 100.0 0.000 0.000 0.000 24 9 no 0.000 0 0
1 73 HIS QB 189 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 74 LEU QB 82 yes 100.0 97.0 0.952 0.981 0.030 36 7 no 0.544 0 3
1 74 LEU QD 15 yes 86.7 47.0 0.130 0.277 0.147 74 31 no 0.831 0 6
1 75 ASP QB 117 no 43.3 17.0 0.904 5.319 4.414 28 6 yes 2.848 24 30
1 76 PRO QB 180 yes 83.3 16.5 0.250 1.515 1.265 12 5 yes 1.883 18 24
1 76 PRO QD 24 no 100.0 22.9 11.770 51.446 39.676 61 37 yes 3.863 144 240
1 76 PRO QG 101 no 33.3 11.2 3.534 31.428 27.894 32 11 yes 4.275 93 111
1 77 GLN QB 173 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.064 0 0
1 77 GLN QE 186 no 70.0 62.5 4.673 7.477 2.804 9 3 yes 1.961 15 30
1 78 ASN QB 69 no 60.0 24.3 3.702 15.264 11.562 40 11 yes 3.215 72 111
1 78 ASN QD 28 no 46.7 19.5 1.575 8.075 6.500 59 26 yes 3.222 54 93
1 80 GLY QA 193 no 46.7 56.6 0.002 0.003 0.001 1 0 no 0.140 0 0
1 81 LYS QB 67 no 63.3 15.5 6.686 43.073 36.387 40 5 yes 6.863 135 186
1 81 LYS QD 161 no 53.3 25.9 2.255 8.710 6.456 18 1 yes 2.546 51 114
1 81 LYS QG 157 no 70.0 46.5 1.459 3.137 1.678 19 6 yes 2.105 12 24
1 83 GLU QB 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLU QG 98 no 70.0 45.5 1.392 3.060 1.668 32 9 yes 2.082 15 27
1 84 GLY QA 125 yes 76.7 58.9 3.913 6.639 2.726 26 9 yes 2.629 12 33
1 85 PRO QB 184 yes 100.0 75.4 19.906 26.403 6.497 10 6 yes 2.117 21 48
1 86 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.000 0 0
1 87 GLY QA 95 no 43.3 1.9 0.207 10.724 10.517 33 3 yes 3.511 60 132
1 88 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 88 GLN QE 165 no 70.0 24.7 3.552 14.396 10.844 18 9 yes 2.716 48 66
1 88 GLN QG 175 no 90.0 9.3 0.026 0.275 0.250 15 6 yes 1.589 3 3
1 89 GLY QA 41 no 60.0 18.8 1.991 10.564 8.573 53 9 yes 3.854 54 78
1 91 LEU QB 111 yes 96.7 53.4 34.120 63.887 29.767 30 13 yes 3.129 96 144
1 91 LEU QD 34 no 63.3 4.0 0.197 4.936 4.739 56 31 yes 2.509 45 75
1 92 GLY QA 57 no 83.3 61.0 1.351 2.215 0.863 43 18 no 0.544 0 3
1 93 ASP QB 191 no 83.3 26.7 0.035 0.130 0.095 1 0 yes 1.561 2 2
1 94 LEU QB 50 no 50.0 33.7 0.185 0.548 0.363 47 23 yes 1.024 3 15
1 94 LEU QD 1 no 56.7 49.8 0.317 0.637 0.319 188 68 yes 1.551 6 12
1 95 PRO QB 124 no 73.3 80.1 2.381 2.972 0.591 26 6 yes 2.025 39 75
1 95 PRO QD 12 no 93.3 76.7 0.679 0.885 0.207 77 38 no 0.725 0 12
1 95 PRO QG 91 no 13.3 98.3 0.232 0.236 0.004 34 16 no 0.179 0 0
1 96 VAL QG 19 no 70.0 63.8 2.557 4.009 1.452 65 18 yes 1.278 3 6
1 97 LEU QB 13 no 70.0 98.3 0.061 0.062 0.001 75 24 no 0.093 0 0
1 97 LEU QD 2 no 50.0 0.8 0.009 1.226 1.217 149 54 yes 1.253 12 48
1 98 VAL QG 51 yes 100.0 100.0 2.093 2.093 0.000 46 6 no 0.000 0 0
1 99 VAL QG 6 yes 76.7 79.3 1.089 1.374 0.285 107 24 no 0.708 0 15
1 100 ASN QB 32 yes 80.0 27.5 1.775 6.445 4.670 57 21 yes 3.091 30 51
1 100 ASN QD 10 no 66.7 41.0 5.525 13.465 7.940 84 21 yes 3.165 60 120
1 101 ASN QB 110 no 90.0 96.4 1.783 1.850 0.067 30 13 no 0.000 0 0
1 101 ASN QD 54 no 76.7 43.5 8.712 20.036 11.323 46 25 yes 2.492 48 93
1 102 ASP QB 63 no 66.7 83.5 0.538 0.644 0.106 41 9 no 0.446 0 0
1 103 GLY QA 138 no 20.0 71.6 0.110 0.154 0.044 23 6 no 0.395 0 0
1 104 ILE QG 33 yes 100.0 93.8 1.353 1.442 0.089 56 12 no 0.405 0 0
1 107 GLU QB 118 no 76.7 78.7 1.961 2.490 0.529 28 8 yes 1.644 3 6
1 107 GLU QG 128 yes 80.0 45.5 0.838 1.843 1.004 25 6 no 0.808 0 15
1 108 PRO QB 152 no 13.3 100.0 0.015 0.015 0.000 20 5 no 0.000 0 0
1 108 PRO QD 178 no 100.0 100.0 0.001 0.001 0.000 14 10 no 0.090 0 0
1 108 PRO QG 185 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 109 VAL QG 20 no 80.0 99.6 0.157 0.158 0.001 65 29 no 0.090 0 0
1 112 PRO QB 181 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 112 PRO QD 137 no 40.0 97.0 0.795 0.819 0.024 23 5 no 0.282 0 0
1 113 ARG QB 119 yes 83.3 20.8 0.230 1.105 0.875 28 11 yes 1.487 9 18
1 113 ARG QD 123 no 13.3 99.8 0.142 0.142 0.000 27 10 no 0.000 0 0
1 113 ARG QG 159 no 90.0 21.0 0.099 0.470 0.371 19 9 no 0.128 0 0
1 114 LEU QB 68 no 3.3 100.0 0.010 0.010 0.000 40 10 no 0.000 0 0
1 114 LEU QD 14 no 46.7 79.2 0.589 0.744 0.155 74 28 yes 1.100 6 30
1 115 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 115 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 116 SER QB 40 no 16.7 19.9 0.026 0.133 0.106 53 9 no 0.560 0 3
1 117 LEU QB 65 no 73.3 96.8 1.664 1.719 0.054 41 15 no 0.560 0 3
1 117 LEU QD 9 no 83.3 100.0 1.750 1.750 0.000 89 30 no 0.000 0 0
1 119 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 120 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 59 12 no 0.000 0 0
1 121 LYS QG 60 no 56.7 22.9 0.093 0.407 0.313 42 12 no 0.506 0 3
1 122 ASP QB 126 yes 100.0 91.5 0.355 0.388 0.033 26 12 no 0.506 0 3
1 123 LYS QB 45 no 100.0 98.0 2.698 2.753 0.056 50 5 no 0.745 0 3
1 123 LYS QE 62 no 30.0 74.2 0.087 0.117 0.030 42 23 no 0.297 0 0
1 123 LYS QG 104 no 23.3 92.3 0.532 0.576 0.044 31 7 no 0.529 0 3
1 125 LEU QB 102 no 30.0 99.9 0.202 0.202 0.000 31 4 no 0.036 0 0
1 125 LEU QD 7 no 93.3 96.8 0.706 0.729 0.023 101 19 no 0.232 0 0
1 126 MET QB 94 yes 96.7 90.4 8.168 9.039 0.871 33 3 yes 1.749 12 18
1 126 MET QG 87 no 76.7 64.0 0.720 1.124 0.404 34 9 yes 1.217 3 12
1 127 ILE QG 72 no 100.0 100.0 0.000 0.000 0.000 39 0 no 0.024 0 0
1 128 HIS QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 VAL QG 22 no 30.0 55.7 0.065 0.116 0.051 63 9 no 0.682 0 3
1 130 GLY QA 164 yes 96.7 73.4 1.712 2.332 0.620 18 6 no 1.000 0 12
1 131 GLY QA 134 no 100.0 100.0 0.004 0.004 0.000 23 3 no 0.120 0 0
1 132 ASP QB 61 no 76.7 48.8 2.063 4.228 2.165 42 18 yes 2.462 15 24
1 133 ASN QB 169 no 86.7 46.4 4.794 10.334 5.540 17 4 yes 3.230 48 72
1 133 ASN QD 89 no 90.0 37.4 20.137 53.820 33.683 34 10 yes 2.969 111 156
1 134 MET QB 112 yes 80.0 56.3 5.623 9.988 4.365 30 14 yes 2.354 21 57
1 134 MET QG 132 no 6.7 12.3 0.069 0.563 0.494 24 11 no 0.164 0 0
1 135 SER QB 166 yes 93.3 49.8 0.635 1.274 0.640 17 0 yes 1.731 6 15
1 136 ASP QB 120 no 70.0 5.3 0.202 3.793 3.591 27 6 no 0.432 0 0
1 137 GLN QB 162 no 73.3 67.7 0.309 0.457 0.148 18 4 yes 1.042 3 21
1 137 GLN QE 71 no 66.7 21.2 5.086 24.001 18.915 40 22 yes 5.139 120 156
1 137 GLN QG 151 no 26.7 44.7 0.247 0.552 0.305 20 5 yes 1.337 3 6
1 138 PRO QB 188 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 138 PRO QD 183 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 138 PRO QG 156 no 100.0 100.0 0.016 0.016 0.000 19 5 no 0.000 0 0
1 139 LYS QB 90 yes 96.7 35.0 2.981 8.519 5.538 34 15 yes 2.194 39 93
1 140 PRO QB 177 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 140 PRO QD 100 no 100.0 100.0 0.028 0.028 0.000 32 10 no 0.439 0 0
1 140 PRO QG 182 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 141 LEU QB 179 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 141 LEU QD 52 no 53.3 66.7 2.643 3.966 1.322 46 10 yes 2.965 31 40
1 142 GLY QA 31 no 63.3 12.1 3.962 32.760 28.798 57 21 yes 4.747 183 276
1 143 GLY QA 105 yes 100.0 23.9 9.540 39.948 30.408 31 12 yes 4.369 132 156
1 144 GLY QA 174 yes 83.3 70.0 0.350 0.499 0.150 15 6 no 0.760 0 6
1 145 GLY QA 168 no 40.0 78.4 0.746 0.951 0.205 17 3 no 0.876 0 9
1 147 ARG QB 176 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 148 TYR QB 39 no 96.7 81.6 1.080 1.323 0.243 53 9 yes 1.357 3 6
1 150 CYS QB 25 no 86.7 90.2 0.995 1.104 0.108 60 21 no 0.924 0 3
1 151 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 45 12 no 0.000 0 0
1 152 VAL QG 17 no 66.7 41.1 1.323 3.216 1.894 71 18 yes 2.242 36 54
1 153 ILE QG 113 yes 100.0 90.0 0.794 0.882 0.088 29 3 no 0.933 0 3
1 154 LYS QB 144 no 3.3 100.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 154 LYS QE 160 no 6.7 47.5 0.286 0.603 0.317 19 14 yes 1.200 3 3
1 154 LYS QG 136 no 10.0 81.6 0.010 0.013 0.002 23 4 no 0.139 0 0
stop_
save_
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