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ID	619	NAME	PenLeu   Blast NCBI-PROT
LENGTH	16	DISULFIDE BRIDGE			View PDB REMARK YASARA ************************************************************* REMARK YASARA * * REMARK YASARA * Y A S A R A * REMARK YASARA * * REMARK YASARA * Yet Another Scientific Artificial Reality Application * REMARK YASARA * * REMARK YASARA * MOLECULE STRUCTURE FILE, PDB FORMAT * REMARK YASARA * * REMARK YASARA * Just use YASARA every day to make your questions go away! * REMARK YASARA * * REMARK YASARA * www.YASARA.org * REMARK YASARA * * REMARK YASARA ************************************************************* REMARK YASARA REMARK YASARA Original filename: C:\Users\federica\Favorites\Dropbox\lab13\Lucia\pdb_yadamp\pdb_HM_final\RQIKIWFQNRRLKWKK.pdb REMARK YASARA Written on: Wed May 14 11:40:29 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 336 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA REMARK 2 RESOLUTION. 2.42 ANGSTROMS. REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 29.14100 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 48.22250 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 30.96400 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 48.22250 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 29.14100 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 30.96400 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 COMPND MOL_ID: 1; COMPND 2 MOLECULE: 15-MER DNA; COMPND 3 MOL_ID: 2; COMPND 4 MOLECULE: 15-MER DNA; COMPND 5 MOL_ID: 3; COMPND 6 MOLECULE: PANCREATIC AND DUODENAL HOMEOBOX 1; COMPND 7 CHAIN: A; SEQRES 1 A 16 ARG GLN ILE LYS ILE TRP PHE GLN ASN ARG ARG LEU LYS SEQRES 2 A 16 TRP LYS LYS CRYST1 58.282 61.928 96.445 90.00 90.00 90.00 P 21 21 21 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.017158 0.000000 0.000000 0.00000 SCALE2 0.000000 0.016148 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010369 0.00000 ATOM 1 N ARG A 1 18.796 41.454 15.729 1.00-20.11 N ATOM 2 1H ARG A 1 19.204 41.116 16.590 1.00-20.11 H ATOM 3 2H ARG A 1 19.281 41.034 14.948 1.00-20.11 H ATOM 4 3H ARG A 1 17.821 41.189 15.694 1.00-20.11 H ATOM 5 CA ARG A 1 18.926 42.944 15.660 1.00-20.11 C ATOM 6 HA ARG A 1 19.990 43.184 15.694 1.00-20.11 H ATOM 7 C ARG A 1 18.283 43.613 16.879 1.00-20.11 C ATOM 8 O ARG A 1 18.972 43.847 17.863 1.00-20.11 O ATOM 9 CB ARG A 1 18.360 43.499 14.336 1.00-20.11 C ATOM 10 1HB ARG A 1 18.807 42.949 13.506 1.00-20.11 H ATOM 11 2HB ARG A 1 17.285 43.320 14.309 1.00-20.11 H ATOM 12 CG ARG A 1 18.613 45.003 14.113 1.00-20.11 C ATOM 13 1HG ARG A 1 18.321 45.546 15.011 1.00-20.11 H ATOM 14 2HG ARG A 1 19.674 45.180 13.934 1.00-20.11 H ATOM 15 CD ARG A 1 17.794 45.560 12.952 1.00-20.11 C ATOM 16 1HD ARG A 1 18.192 45.199 12.003 1.00-20.11 H ATOM 17 2HD ARG A 1 16.765 45.213 13.057 1.00-20.11 H ATOM 18 NE ARG A 1 17.778 47.029 12.995 1.00-20.11 N ATOM 19 HE ARG A 1 17.131 47.440 13.665 1.00-20.11 H ATOM 20 CZ ARG A 1 18.511 47.866 12.272 1.00-20.11 C ATOM 21 NH1 ARG A 1 18.370 49.144 12.478 1.00-20.11 N ATOM 22 1HH1 ARG A 1 17.710 49.475 13.161 1.00-20.11 H ATOM 23 2HH1 ARG A 1 18.911 49.805 11.947 1.00-20.11 H ATOM 24 NH2 ARG A 1 19.367 47.490 11.356 1.00-20.11 N ATOM 25 1HH2 ARG A 1 19.483 46.516 11.147 1.00-20.11 H ATOM 26 2HH2 ARG A 1 19.900 48.179 10.850 1.00-20.11 H ATOM 27 N GLN A 2 17.004 43.972 16.824 1.00 -8.11 N ATOM 28 H GLN A 2 16.375 43.565 16.146 1.00 -8.11 H ATOM 29 CA GLN A 2 16.488 45.102 17.605 1.00 -8.11 C ATOM 30 HA GLN A 2 17.166 45.941 17.443 1.00 -8.11 H ATOM 31 C GLN A 2 16.390 44.895 19.118 1.00 -8.11 C ATOM 32 O GLN A 2 16.369 45.855 19.874 1.00 -8.11 O ATOM 33 CB GLN A 2 15.121 45.489 17.027 1.00 -8.11 C ATOM 34 1HB GLN A 2 15.127 45.269 15.959 1.00 -8.11 H ATOM 35 2HB GLN A 2 14.362 44.860 17.491 1.00 -8.11 H ATOM 36 CG GLN A 2 14.722 46.959 17.200 1.00 -8.11 C ATOM 37 1HG GLN A 2 13.678 47.068 16.906 1.00 -8.11 H ATOM 38 2HG GLN A 2 14.806 47.231 18.250 1.00 -8.11 H ATOM 39 CD GLN A 2 15.546 47.934 16.376 1.00 -8.11 C ATOM 40 OE1 GLN A 2 16.264 47.565 15.447 1.00 -8.11 O ATOM 41 NE2 GLN A 2 15.461 49.190 16.718 1.00 -8.11 N ATOM 42 1HE2 GLN A 2 15.978 49.877 16.198 1.00 -8.11 H ATOM 43 2HE2 GLN A 2 14.878 49.466 17.492 1.00 -8.11 H ATOM 44 N ILE A 3 16.435 43.646 19.561 1.00-15.63 N ATOM 45 H ILE A 3 16.485 42.892 18.902 1.00-15.63 H ATOM 46 CA ILE A 3 16.395 43.304 20.986 1.00-15.63 C ATOM 47 HA ILE A 3 15.478 43.705 21.411 1.00-15.63 H ATOM 48 C ILE A 3 17.564 43.949 21.738 1.00-15.63 C ATOM 49 O ILE A 3 17.411 44.393 22.874 1.00-15.63 O ATOM 50 CB ILE A 3 16.394 41.750 21.179 1.00-15.63 C ATOM 51 HB ILE A 3 17.319 41.353 20.760 1.00-15.63 H ATOM 52 CG1 ILE A 3 15.205 41.119 20.417 1.00-15.63 C ATOM 53 1HG1 ILE A 3 14.280 41.433 20.901 1.00-15.63 H ATOM 54 2HG1 ILE A 3 15.188 41.491 19.395 1.00-15.63 H ATOM 55 CG2 ILE A 3 16.328 41.366 22.680 1.00-15.63 C ATOM 56 1HG2 ILE A 3 16.368 40.283 22.802 1.00-15.63 H ATOM 57 2HG2 ILE A 3 15.404 41.738 23.128 1.00-15.63 H ATOM 58 3HG2 ILE A 3 17.176 41.787 23.221 1.00-15.63 H ATOM 59 CD1 ILE A 3 15.206 39.585 20.332 1.00-15.63 C ATOM 60 1HD1 ILE A 3 14.390 39.259 19.685 1.00-15.63 H ATOM 61 2HD1 ILE A 3 15.053 39.149 21.321 1.00-15.63 H ATOM 62 3HD1 ILE A 3 16.151 39.229 19.921 1.00-15.63 H ATOM 63 N LYS A 4 18.713 44.096 21.084 1.00-13.11 N ATOM 64 H LYS A 4 18.795 43.764 20.133 1.00-13.11 H ATOM 65 CA LYS A 4 19.860 44.754 21.719 1.00-13.11 C ATOM 66 HA LYS A 4 20.105 44.222 22.640 1.00-13.11 H ATOM 67 C LYS A 4 19.519 46.193 22.095 1.00-13.11 C ATOM 68 O LYS A 4 19.886 46.664 23.163 1.00-13.11 O ATOM 69 CB LYS A 4 21.073 44.733 20.779 1.00-13.11 C ATOM 70 1HB LYS A 4 21.242 43.705 20.456 1.00-13.11 H ATOM 71 2HB LYS A 4 20.845 45.336 19.899 1.00-13.11 H ATOM 72 CG LYS A 4 22.365 45.263 21.409 1.00-13.11 C ATOM 73 1HG LYS A 4 22.204 46.285 21.751 1.00-13.11 H ATOM 74 2HG LYS A 4 22.623 44.640 22.266 1.00-13.11 H ATOM 75 CD LYS A 4 23.529 45.260 20.420 1.00-13.11 C ATOM 76 1HD LYS A 4 23.683 44.246 20.050 1.00-13.11 H ATOM 77 2HD LYS A 4 23.285 45.915 19.582 1.00-13.11 H ATOM 78 CE LYS A 4 24.812 45.758 21.092 1.00-13.11 C ATOM 79 1HE LYS A 4 24.631 46.759 21.493 1.00-13.11 H ATOM 80 2HE LYS A 4 25.052 45.094 21.926 1.00-13.11 H ATOM 81 NZ LYS A 4 25.987 45.810 20.148 1.00-13.11 N ATOM 82 1HZ LYS A 4 26.805 46.149 20.637 1.00-13.11 H ATOM 83 2HZ LYS A 4 25.786 46.433 19.377 1.00-13.11 H ATOM 84 3HZ LYS A 4 26.183 44.886 19.787 1.00-13.11 H ATOM 85 N ILE A 5 18.795 46.874 21.221 1.00-10.02 N ATOM 86 H ILE A 5 18.457 46.408 20.394 1.00-10.02 H ATOM 87 CA ILE A 5 18.448 48.282 21.406 1.00-10.02 C ATOM 88 HA ILE A 5 19.310 48.815 21.809 1.00-10.02 H ATOM 89 C ILE A 5 17.312 48.364 22.422 1.00-10.02 C ATOM 90 O ILE A 5 17.322 49.204 23.319 1.00-10.02 O ATOM 91 CB ILE A 5 18.055 48.934 20.043 1.00-10.02 C ATOM 92 HB ILE A 5 17.214 48.383 19.624 1.00-10.02 H ATOM 93 CG1 ILE A 5 19.250 48.828 19.067 1.00-10.02 C ATOM 94 1HG1 ILE A 5 20.049 49.474 19.433 1.00-10.02 H ATOM 95 2HG1 ILE A 5 19.627 47.807 19.065 1.00-10.02 H ATOM 96 CG2 ILE A 5 17.628 50.411 20.235 1.00-10.02 C ATOM 97 1HG2 ILE A 5 17.334 50.853 19.284 1.00-10.02 H ATOM 98 2HG2 ILE A 5 18.451 50.993 20.658 1.00-10.02 H ATOM 99 3HG2 ILE A 5 16.778 50.476 20.915 1.00-10.02 H ATOM 100 CD1 ILE A 5 18.968 49.194 17.606 1.00-10.02 C ATOM 101 1HD1 ILE A 5 19.879 49.064 17.021 1.00-10.02 H ATOM 102 2HD1 ILE A 5 18.652 50.235 17.529 1.00-10.02 H ATOM 103 3HD1 ILE A 5 18.194 48.544 17.206 1.00-10.02 H ATOM 104 N TRP A 6 16.370 47.435 22.353 1.00 -3.80 N ATOM 105 H TRP A 6 16.382 46.755 21.598 1.00 -3.80 H ATOM 106 CA TRP A 6 15.289 47.374 23.335 1.00 -3.80 C ATOM 107 HA TRP A 6 14.771 48.333 23.346 1.00 -3.80 H ATOM 108 C TRP A 6 15.805 47.127 24.750 1.00 -3.80 C ATOM 109 O TRP A 6 15.175 47.553 25.717 1.00 -3.80 O ATOM 110 CB TRP A 6 14.290 46.277 22.965 1.00 -3.80 C ATOM 111 1HB TRP A 6 14.820 45.329 22.886 1.00 -3.80 H ATOM 112 2HB TRP A 6 13.556 46.192 23.766 1.00 -3.80 H ATOM 113 CG TRP A 6 13.547 46.537 21.681 1.00 -3.80 C ATOM 114 CD1 TRP A 6 13.229 47.748 21.141 1.00 -3.80 C ATOM 115 HD1 TRP A 6 13.507 48.698 21.578 1.00 -3.80 H ATOM 116 CD2 TRP A 6 12.975 45.562 20.787 1.00 -3.80 C ATOM 117 NE1 TRP A 6 12.496 47.611 19.995 1.00 -3.80 N ATOM 118 HE1 TRP A 6 12.125 48.380 19.455 1.00 -3.80 H ATOM 119 CE2 TRP A 6 12.334 46.278 19.735 1.00 -3.80 C ATOM 120 CE3 TRP A 6 12.917 44.153 20.779 1.00 -3.80 C ATOM 121 HE3 TRP A 6 13.354 43.585 21.584 1.00 -3.80 H ATOM 122 CZ2 TRP A 6 11.673 45.627 18.672 1.00 -3.80 C ATOM 123 HZ2 TRP A 6 11.188 46.193 17.891 1.00 -3.80 H ATOM 124 CZ3 TRP A 6 12.265 43.493 19.705 1.00 -3.80 C ATOM 125 HZ3 TRP A 6 12.217 42.413 19.686 1.00 -3.80 H ATOM 126 CH2 TRP A 6 11.650 44.243 18.661 1.00 -3.80 C ATOM 127 HH2 TRP A 6 11.147 43.724 17.857 1.00 -3.80 H ATOM 128 N PHE A 7 16.946 46.468 24.895 1.00 -8.74 N ATOM 129 H PHE A 7 17.378 46.027 24.088 1.00 -8.74 H ATOM 130 CA PHE A 7 17.585 46.358 26.203 1.00 -8.74 C ATOM 131 HA PHE A 7 16.806 46.293 26.956 1.00 -8.74 H ATOM 132 C PHE A 7 18.452 47.579 26.521 1.00 -8.74 C ATOM 133 O PHE A 7 18.473 48.059 27.651 1.00 -8.74 O ATOM 134 CB PHE A 7 18.416 45.078 26.291 1.00 -8.74 C ATOM 135 1HB PHE A 7 17.897 44.295 25.739 1.00 -8.74 H ATOM 136 2HB PHE A 7 19.385 45.243 25.821 1.00 -8.74 H ATOM 137 CG PHE A 7 18.608 44.592 27.704 1.00 -8.74 C ATOM 138 CD1 PHE A 7 17.898 43.467 28.162 1.00 -8.74 C ATOM 139 HD1 PHE A 7 17.241 42.934 27.490 1.00 -8.74 H ATOM 140 CD2 PHE A 7 19.467 45.263 28.593 1.00 -8.74 C ATOM 141 HD2 PHE A 7 20.016 46.129 28.260 1.00 -8.74 H ATOM 142 CE1 PHE A 7 18.039 43.014 29.498 1.00 -8.74 C ATOM 143 HE1 PHE A 7 17.500 42.140 29.836 1.00 -8.74 H ATOM 144 CE2 PHE A 7 19.614 44.830 29.931 1.00 -8.74 C ATOM 145 HE2 PHE A 7 20.267 45.364 30.606 1.00 -8.74 H ATOM 146 CZ PHE A 7 18.897 43.701 30.386 1.00 -8.74 C ATOM 147 HZ PHE A 7 19.010 43.359 31.405 1.00 -8.74 H ATOM 148 N GLN A 8 19.160 48.110 25.537 1.00-19.58 N ATOM 149 H GLN A 8 19.126 47.700 24.607 1.00-19.58 H ATOM 150 CA GLN A 8 20.029 49.265 25.755 1.00-19.58 C ATOM 151 HA GLN A 8 20.729 49.018 26.551 1.00-19.58 H ATOM 152 C GLN A 8 19.248 50.493 26.199 1.00-19.58 C ATOM 153 O GLN A 8 19.711 51.233 27.056 1.00-19.58 O ATOM 154 CB GLN A 8 20.824 49.579 24.483 1.00-19.58 C ATOM 155 1HB GLN A 8 21.326 48.667 24.163 1.00-19.58 H ATOM 156 2HB GLN A 8 20.131 49.883 23.699 1.00-19.58 H ATOM 157 CG GLN A 8 21.878 50.675 24.644 1.00-19.58 C ATOM 158 1HG GLN A 8 22.395 50.811 23.695 1.00-19.58 H ATOM 159 2HG GLN A 8 21.382 51.611 24.898 1.00-19.58 H ATOM 160 CD GLN A 8 22.897 50.362 25.724 1.00-19.58 C ATOM 161 OE1 GLN A 8 23.277 49.215 25.937 1.00-19.58 O ATOM 162 NE2 GLN A 8 23.332 51.372 26.426 1.00-19.58 N ATOM 163 1HE2 GLN A 8 24.028 51.207 27.131 1.00-19.58 H ATOM 164 2HE2 GLN A 8 22.980 52.299 26.249 1.00-19.58 H ATOM 165 N ASN A 9 18.043 50.676 25.685 1.00-22.02 N ATOM 166 H ASN A 9 17.713 50.054 24.950 1.00-22.02 H ATOM 167 CA ASN A 9 17.190 51.784 26.113 1.00-22.02 C ATOM 168 HA ASN A 9 17.702 52.724 25.913 1.00-22.02 H ATOM 169 C ASN A 9 16.902 51.723 27.613 1.00-22.02 C ATOM 170 O ASN A 9 16.809 52.752 28.277 1.00-22.02 O ATOM 171 CB ASN A 9 15.870 51.769 25.335 1.00-22.02 C ATOM 172 1HB ASN A 9 15.419 50.780 25.406 1.00-22.02 H ATOM 173 2HB ASN A 9 15.194 52.495 25.787 1.00-22.02 H ATOM 174 CG ASN A 9 16.044 52.133 23.878 1.00-22.02 C ATOM 175 OD1 ASN A 9 17.089 52.590 23.448 1.00-22.02 O ATOM 176 ND2 ASN A 9 15.008 51.945 23.107 1.00-22.02 N ATOM 177 1HD2 ASN A 9 15.095 52.188 22.136 1.00-22.02 H ATOM 178 2HD2 ASN A 9 14.151 51.587 23.488 1.00-22.02 H ATOM 179 N ARG A 10 16.818 50.519 28.164 1.00-20.41 N ATOM 180 H ARG A 10 16.936 49.700 27.583 1.00-20.41 H ATOM 181 CA ARG A 10 16.600 50.349 29.605 1.00-20.41 C ATOM 182 HA ARG A 10 15.756 50.969 29.912 1.00-20.41 H ATOM 183 C ARG A 10 17.839 50.825 30.336 1.00-20.41 C ATOM 184 O ARG A 10 17.737 51.594 31.272 1.00-20.41 O ATOM 185 CB ARG A 10 16.331 48.887 29.977 1.00-20.41 C ATOM 186 1HB ARG A 10 17.256 48.324 29.867 1.00-20.41 H ATOM 187 2HB ARG A 10 16.029 48.837 31.022 1.00-20.41 H ATOM 188 CG ARG A 10 15.278 48.219 29.117 1.00-20.41 C ATOM 189 1HG ARG A 10 14.312 48.701 29.264 1.00-20.41 H ATOM 190 2HG ARG A 10 15.567 48.325 28.077 1.00-20.41 H ATOM 191 CD ARG A 10 15.161 46.736 29.399 1.00-20.41 C ATOM 192 1HD ARG A 10 16.161 46.312 29.517 1.00-20.41 H ATOM 193 2HD ARG A 10 14.585 46.578 30.312 1.00-20.41 H ATOM 194 NE ARG A 10 14.505 46.100 28.249 1.00-20.41 N ATOM 195 HE ARG A 10 14.315 46.708 27.458 1.00-20.41 H ATOM 196 CZ ARG A 10 14.187 44.821 28.117 1.00-20.41 C ATOM 197 NH1 ARG A 10 13.645 44.435 26.997 1.00-20.41 N ATOM 198 1HH1 ARG A 10 13.476 45.105 26.265 1.00-20.41 H ATOM 199 2HH1 ARG A 10 13.384 43.473 26.864 1.00-20.41 H ATOM 200 NH2 ARG A 10 14.392 43.921 29.046 1.00-20.41 N ATOM 201 1HH2 ARG A 10 14.817 44.197 29.915 1.00-20.41 H ATOM 202 2HH2 ARG A 10 14.120 42.965 28.897 1.00-20.41 H ATOM 203 N ARG A 11 19.013 50.429 29.858 1.00-10.36 N ATOM 204 H ARG A 11 19.028 49.827 29.045 1.00-10.36 H ATOM 205 CA ARG A 11 20.280 50.845 30.474 1.00-10.36 C ATOM 206 HA ARG A 11 20.261 50.559 31.526 1.00-10.36 H ATOM 207 C ARG A 11 20.460 52.354 30.417 1.00-10.36 C ATOM 208 O ARG A 11 20.990 52.963 31.341 1.00-10.36 O ATOM 209 CB ARG A 11 21.489 50.194 29.794 1.00-10.36 C ATOM 210 1HB ARG A 11 21.547 50.545 28.765 1.00-10.36 H ATOM 211 2HB ARG A 11 22.384 50.535 30.315 1.00-10.36 H ATOM 212 CG ARG A 11 21.498 48.674 29.777 1.00-10.36 C ATOM 213 1HG ARG A 11 21.328 48.300 30.784 1.00-10.36 H ATOM 214 2HG ARG A 11 20.713 48.309 29.118 1.00-10.36 H ATOM 215 CD ARG A 11 22.853 48.176 29.286 1.00-10.36 C ATOM 216 1HD ARG A 11 23.071 48.627 28.320 1.00-10.36 H ATOM 217 2HD ARG A 11 23.617 48.503 29.993 1.00-10.36 H ATOM 218 NE ARG A 11 22.913 46.709 29.173 1.00-10.36 N ATOM 219 HE ARG A 11 23.092 46.208 30.028 1.00-10.36 H ATOM 220 CZ ARG A 11 22.767 45.993 28.065 1.00-10.36 C ATOM 221 NH1 ARG A 11 22.769 44.692 28.164 1.00-10.36 N ATOM 222 1HH1 ARG A 11 22.862 44.251 29.063 1.00-10.36 H ATOM 223 2HH1 ARG A 11 22.669 44.122 27.344 1.00-10.36 H ATOM 224 NH2 ARG A 11 22.630 46.502 26.866 1.00-10.36 N ATOM 225 1HH2 ARG A 11 22.735 47.506 26.728 1.00-10.36 H ATOM 226 2HH2 ARG A 11 22.452 45.910 26.077 1.00-10.36 H ATOM 227 N LEU A 12 19.978 52.979 29.354 1.00 -6.95 N ATOM 228 H LEU A 12 19.561 52.433 28.606 1.00 -6.95 H ATOM 229 CA LEU A 12 20.047 54.433 29.225 1.00 -6.95 C ATOM 230 HA LEU A 12 21.068 54.750 29.432 1.00 -6.95 H ATOM 231 C LEU A 12 19.153 55.134 30.244 1.00 -6.95 C ATOM 232 O LEU A 12 19.392 56.300 30.550 1.00 -6.95 O ATOM 233 CB LEU A 12 19.668 54.876 27.805 1.00 -6.95 C ATOM 234 1HB LEU A 12 18.687 54.462 27.578 1.00 -6.95 H ATOM 235 2HB LEU A 12 19.568 55.961 27.811 1.00 -6.95 H ATOM 236 CG LEU A 12 20.625 54.509 26.658 1.00 -6.95 C ATOM 237 HG LEU A 12 20.803 53.439 26.674 1.00 -6.95 H ATOM 238 CD1 LEU A 12 19.994 54.866 25.317 1.00 -6.95 C ATOM 239 1HD1 LEU A 12 20.659 54.574 24.503 1.00 -6.95 H ATOM 240 2HD1 LEU A 12 19.802 55.938 25.252 1.00 -6.95 H ATOM 241 3HD1 LEU A 12 19.053 54.328 25.189 1.00 -6.95 H ATOM 242 CD2 LEU A 12 21.980 55.212 26.781 1.00 -6.95 C ATOM 243 1HD2 LEU A 12 22.610 54.940 25.932 1.00 -6.95 H ATOM 244 2HD2 LEU A 12 22.483 54.900 27.695 1.00 -6.95 H ATOM 245 3HD2 LEU A 12 21.847 56.293 26.784 1.00 -6.95 H ATOM 246 N LYS A 13 18.177 54.431 30.806 1.00-14.64 N ATOM 247 H LYS A 13 18.019 53.471 30.505 1.00-14.64 H ATOM 248 CA LYS A 13 17.317 54.948 31.874 1.00-14.64 C ATOM 249 HA LYS A 13 17.559 55.997 32.035 1.00-14.64 H ATOM 250 C LYS A 13 17.593 54.213 33.194 1.00-14.64 C ATOM 251 O LYS A 13 16.787 54.220 34.111 1.00-14.64 O ATOM 252 CB LYS A 13 15.841 54.861 31.451 1.00-14.64 C ATOM 253 1HB LYS A 13 15.812 54.687 30.375 1.00-14.64 H ATOM 254 2HB LYS A 13 15.381 53.999 31.936 1.00-14.64 H ATOM 255 CG LYS A 13 14.995 56.122 31.745 1.00-14.64 C ATOM 256 1HG LYS A 13 15.458 56.979 31.256 1.00-14.64 H ATOM 257 2HG LYS A 13 13.998 55.979 31.329 1.00-14.64 H ATOM 258 CD LYS A 13 14.867 56.413 33.240 1.00-14.64 C ATOM 259 1HD LYS A 13 14.457 55.532 33.734 1.00-14.64 H ATOM 260 2HD LYS A 13 15.862 56.595 33.638 1.00-14.64 H ATOM 261 CE LYS A 13 14.009 57.611 33.594 1.00-14.64 C ATOM 262 1HE LYS A 13 14.388 58.498 33.083 1.00-14.64 H ATOM 263 2HE LYS A 13 12.973 57.426 33.305 1.00-14.64 H ATOM 264 NZ LYS A 13 14.117 57.808 35.083 1.00-14.64 N ATOM 265 1HZ LYS A 13 13.532 58.574 35.382 1.00-14.64 H ATOM 266 2HZ LYS A 13 15.084 58.048 35.319 1.00-14.64 H ATOM 267 3HZ LYS A 13 13.870 56.962 35.573 1.00-14.64 H ATOM 268 N TRP A 14 18.780 53.640 33.324 1.00-14.24 N ATOM 269 H TRP A 14 19.390 53.538 32.523 1.00-14.24 H ATOM 270 CA TRP A 14 19.259 53.152 34.623 1.00-14.24 C ATOM 271 HA TRP A 14 18.439 53.133 35.341 1.00-14.24 H ATOM 272 C TRP A 14 20.290 54.149 35.144 1.00-14.24 C ATOM 273 O TRP A 14 21.059 53.870 36.060 1.00-14.24 O ATOM 274 CB TRP A 14 19.828 51.733 34.504 1.00-14.24 C ATOM 275 1HB TRP A 14 20.590 51.722 33.727 1.00-14.24 H ATOM 276 2HB TRP A 14 20.293 51.455 35.450 1.00-14.24 H ATOM 277 CG TRP A 14 18.770 50.700 34.184 1.00-14.24 C ATOM 278 CD1 TRP A 14 17.417 50.841 34.290 1.00-14.24 C ATOM 279 HD1 TRP A 14 16.929 51.750 34.625 1.00-14.24 H ATOM 280 CD2 TRP A 14 18.971 49.352 33.717 1.00-14.24 C ATOM 281 NE1 TRP A 14 16.760 49.703 33.921 1.00-14.24 N ATOM 282 HE1 TRP A 14 15.757 49.599 33.934 1.00-14.24 H ATOM 283 CE2 TRP A 14 17.683 48.765 33.549 1.00-14.24 C ATOM 284 CE3 TRP A 14 20.111 48.574 33.427 1.00-14.24 C ATOM 285 HE3 TRP A 14 21.099 48.987 33.565 1.00-14.24 H ATOM 286 CZ2 TRP A 14 17.508 47.441 33.095 1.00-14.24 C ATOM 287 HZ2 TRP A 14 16.520 47.021 32.989 1.00-14.24 H ATOM 288 CZ3 TRP A 14 19.940 47.238 32.971 1.00-14.24 C ATOM 289 HZ3 TRP A 14 20.807 46.629 32.759 1.00-14.24 H ATOM 290 CH2 TRP A 14 18.634 46.691 32.807 1.00-14.24 C ATOM 291 HH2 TRP A 14 18.520 45.672 32.470 1.00-14.24 H ATOM 292 N LYS A 15 20.309 55.323 34.522 1.00 -7.27 N ATOM 293 H LYS A 15 19.681 55.468 33.749 1.00 -7.27 H ATOM 294 CA LYS A 15 21.191 56.422 34.922 1.00 -7.27 C ATOM 295 HA LYS A 15 21.305 56.380 36.007 1.00 -7.27 H ATOM 296 C LYS A 15 20.568 57.774 34.559 1.00 -7.27 C ATOM 297 O LYS A 15 21.262 58.709 34.156 1.00 -7.27 O ATOM 298 CB LYS A 15 22.573 56.226 34.283 1.00 -7.27 C ATOM 299 1HB LYS A 15 22.772 55.155 34.242 1.00 -7.27 H ATOM 300 2HB LYS A 15 22.565 56.608 33.262 1.00 -7.27 H ATOM 301 CG LYS A 15 23.708 56.869 35.076 1.00 -7.27 C ATOM 302 1HG LYS A 15 23.570 57.949 35.103 1.00 -7.27 H ATOM 303 2HG LYS A 15 23.684 56.485 36.096 1.00 -7.27 H ATOM 304 CD LYS A 15 25.065 56.555 34.469 1.00 -7.27 C ATOM 305 1HD LYS A 15 25.183 55.473 34.406 1.00 -7.27 H ATOM 306 2HD LYS A 15 25.119 56.982 33.467 1.00 -7.27 H ATOM 307 CE LYS A 15 26.177 57.135 35.338 1.00 -7.27 C ATOM 308 1HE LYS A 15 26.047 58.218 35.404 1.00 -7.27 H ATOM 309 2HE LYS A 15 26.089 56.717 36.344 1.00 -7.27 H ATOM 310 NZ LYS A 15 27.541 56.823 34.790 1.00 -7.27 N ATOM 311 1HZ LYS A 15 28.251 57.221 35.390 1.00 -7.27 H ATOM 312 2HZ LYS A 15 27.636 57.212 33.862 1.00 -7.27 H ATOM 313 3HZ LYS A 15 27.671 55.821 34.745 1.00 -7.27 H ATOM 314 N LYS A 16 19.245 57.839 34.641 1.00 -8.04 N ATOM 315 H LYS A 16 18.717 57.060 35.028 1.00 -8.04 H ATOM 316 CA LYS A 16 18.438 59.026 34.335 1.00 -8.04 C ATOM 317 HA LYS A 16 18.925 59.943 34.667 1.00 -8.04 H ATOM 318 C LYS A 16 17.201 58.762 35.159 1.00 -8.04 C ATOM 319 O LYS A 16 16.290 59.601 35.233 1.00 -8.04 O ATOM 320 OXT LYS A 16 17.106 57.598 35.598 1.00 -8.04 O ATOM 321 CB LYS A 16 17.998 59.116 32.868 1.00 -8.04 C ATOM 322 1HB LYS A 16 17.553 58.165 32.584 1.00 -8.04 H ATOM 323 2HB LYS A 16 17.231 59.887 32.790 1.00 -8.04 H ATOM 324 CG LYS A 16 19.096 59.451 31.891 1.00 -8.04 C ATOM 325 1HG LYS A 16 19.557 60.398 32.172 1.00 -8.04 H ATOM 326 2HG LYS A 16 19.843 58.661 31.934 1.00 -8.04 H ATOM 327 CD LYS A 16 18.545 59.552 30.477 1.00 -8.04 C ATOM 328 1HD LYS A 16 18.046 58.616 30.223 1.00 -8.04 H ATOM 329 2HD LYS A 16 17.817 60.362 30.430 1.00 -8.04 H ATOM 330 CE LYS A 16 19.658 59.812 29.470 1.00 -8.04 C ATOM 331 1HE LYS A 16 19.218 59.901 28.474 1.00 -8.04 H ATOM 332 2HE LYS A 16 20.158 60.750 29.721 1.00 -8.04 H ATOM 333 NZ LYS A 16 20.651 58.688 29.487 1.00 -8.04 N ATOM 334 1HZ LYS A 16 21.287 58.765 28.707 1.00 -8.04 H ATOM 335 2HZ LYS A 16 20.159 57.800 29.450 1.00 -8.04 H ATOM 336 3HZ LYS A 16 21.170 58.712 30.356 1.00 -8.04 H TER 337 LYS A 16 END
SEQUENCE	RQIKIWFQNRRLKWKK
HELICITY	87.50	INSTAB. INDEX	41.29	FLEXIBILITY	6.25
a HYD. MOM.	32.90	b HYD. MOM.	6.52	c HYD. MOM	2.85
a MEAN HYD. MOM.	2.06	b MEAN HYD. MOM.	0.41	c MEAN HYD. MOM.	0.18
CHARGE pH5	7.00	CHARGE pH7	7.00	CHARGE pH9	6.71
Δ CHARGE pH5-pH9	0.30	ISOELECTRIC POINT	12.31	BOMAN INDEX	3.89
ΔG	10	CPP	1	MLP	-13,05
MOLECULAR VOLUME		POLARITY
MIC E. coli	32	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	64	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2013
TITLE PAPER	Antimicrobial and cell-penetrating properties of penetratin analogs: Effect of sequence and secondary structure