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ID	333	NAME	Temporin-1Ec   Blast NCBI-PROT
LENGTH	13	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\risultati_grimd_abalone\pdb_final\FLPVIAGLLSKLF.pdb REMARK YASARA Written on: Wed May 14 16:43:57 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 218 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 PHE LEU PRO VAL ILE ALA GLY LEU LEU SER LYS LEU PHE ATOM 1 N PHE 1 -9.130 -16.090 25.474 1.00 -0.42 N ATOM 2 1H PHE 1 -8.991 -16.727 26.246 1.00 -0.42 H ATOM 3 2H PHE 1 -9.038 -16.597 24.604 1.00 -0.42 H ATOM 4 3H PHE 1 -8.432 -15.361 25.514 1.00 0.27 H ATOM 5 CA PHE 1 -10.492 -15.493 25.563 1.00 -0.00 C ATOM 6 HA PHE 1 -11.222 -16.301 25.523 1.00 0.10 H ATOM 7 C PHE 1 -10.788 -14.573 24.385 1.00 0.60 C ATOM 8 O PHE 1 -11.669 -14.895 23.609 1.00 -0.57 O ATOM 9 CB PHE 1 -10.698 -14.738 26.879 1.00 -0.03 C ATOM 10 1HB PHE 1 -10.655 -15.452 27.701 1.00 0.03 H ATOM 11 2HB PHE 1 -9.892 -14.016 27.008 1.00 0.03 H ATOM 12 CG PHE 1 -12.012 -14.005 26.939 1.00 0.01 C ATOM 13 CD1 PHE 1 -13.229 -14.712 26.873 1.00 -0.13 C ATOM 14 HD1 PHE 1 -13.233 -15.792 26.831 1.00 0.13 H ATOM 15 CD2 PHE 1 -12.042 -12.600 27.023 1.00 -0.13 C ATOM 16 HD2 PHE 1 -11.124 -12.040 27.106 1.00 0.13 H ATOM 17 CE1 PHE 1 -14.466 -14.022 26.853 1.00 -0.17 C ATOM 18 HE1 PHE 1 -15.395 -14.572 26.792 1.00 0.14 H ATOM 19 CE2 PHE 1 -13.271 -11.901 27.013 1.00 -0.17 C ATOM 20 HE2 PHE 1 -13.282 -10.822 27.084 1.00 0.14 H ATOM 21 CZ PHE 1 -14.485 -12.614 26.922 1.00 -0.11 C ATOM 22 HZ PHE 1 -15.428 -12.084 26.912 1.00 0.13 H ATOM 23 N LEU 2 -10.096 -13.445 24.231 1.00 -0.42 N ATOM 24 H LEU 2 -9.275 -13.258 24.784 1.00 0.27 H ATOM 25 CA LEU 2 -10.561 -12.348 23.363 1.00 -0.05 C ATOM 26 HA LEU 2 -11.405 -11.892 23.881 1.00 0.09 H ATOM 27 C LEU 2 -11.109 -12.610 21.948 1.00 0.60 C ATOM 28 O LEU 2 -12.073 -11.943 21.570 1.00 -0.57 O ATOM 29 CB LEU 2 -9.474 -11.266 23.238 1.00 -0.11 C ATOM 30 1HB LEU 2 -8.546 -11.759 22.947 1.00 0.05 H ATOM 31 2HB LEU 2 -9.767 -10.650 22.392 1.00 0.05 H ATOM 32 CG LEU 2 -9.140 -10.271 24.364 1.00 0.35 C ATOM 33 HG LEU 2 -8.419 -9.564 23.956 1.00 -0.04 H ATOM 34 CD1 LEU 2 -10.372 -9.474 24.788 1.00 -0.41 C ATOM 35 1HD1 LEU 2 -10.817 -8.985 23.921 1.00 0.10 H ATOM 36 2HD1 LEU 2 -11.114 -10.120 25.257 1.00 0.10 H ATOM 37 3HD1 LEU 2 -10.079 -8.701 25.502 1.00 0.10 H ATOM 38 CD2 LEU 2 -8.492 -10.913 25.591 1.00 -0.41 C ATOM 39 1HD2 LEU 2 -7.608 -11.477 25.293 1.00 0.10 H ATOM 40 2HD2 LEU 2 -8.170 -10.124 26.276 1.00 0.10 H ATOM 41 3HD2 LEU 2 -9.197 -11.553 26.114 1.00 0.10 H ATOM 42 N PRO 3 -10.552 -13.551 21.155 1.00 -0.25 N ATOM 43 CA PRO 3 -11.247 -13.732 19.870 1.00 -0.03 C ATOM 44 HA PRO 3 -11.173 -12.815 19.285 1.00 0.06 H ATOM 45 C PRO 3 -12.715 -14.169 19.898 1.00 0.59 C ATOM 46 O PRO 3 -13.411 -13.933 18.924 1.00 -0.57 O ATOM 47 CB PRO 3 -10.437 -14.841 19.190 1.00 -0.01 C ATOM 48 1HB PRO 3 -10.895 -15.811 19.383 1.00 0.03 H ATOM 49 2HB PRO 3 -10.365 -14.662 18.117 1.00 0.03 H ATOM 50 CG PRO 3 -9.115 -14.771 19.810 1.00 0.02 C ATOM 51 1HG PRO 3 -8.582 -15.716 19.705 1.00 0.02 H ATOM 52 2HG PRO 3 -8.550 -13.959 19.360 1.00 0.02 H ATOM 53 CD PRO 3 -9.397 -14.465 21.245 1.00 0.02 C ATOM 54 1HD PRO 3 -9.670 -15.373 21.783 1.00 0.04 H ATOM 55 2HD PRO 3 -8.539 -13.975 21.706 1.00 0.04 H ATOM 56 N VAL 4 -13.220 -14.768 20.974 1.00 -0.42 N ATOM 57 H VAL 4 -12.654 -14.928 21.798 1.00 0.27 H ATOM 58 CA VAL 4 -14.612 -15.248 20.970 1.00 -0.09 C ATOM 59 HA VAL 4 -14.773 -15.754 20.016 1.00 0.10 H ATOM 60 C VAL 4 -15.637 -14.115 21.046 1.00 0.60 C ATOM 61 O VAL 4 -16.816 -14.314 20.795 1.00 -0.57 O ATOM 62 CB VAL 4 -14.891 -16.292 22.095 1.00 0.30 C ATOM 63 HB VAL 4 -15.863 -16.743 21.900 1.00 -0.03 H ATOM 64 CG1 VAL 4 -13.835 -17.413 22.060 1.00 -0.32 C ATOM 65 1HG1 VAL 4 -12.859 -17.038 22.359 1.00 0.08 H ATOM 66 2HG1 VAL 4 -14.137 -18.212 22.738 1.00 0.08 H ATOM 67 3HG1 VAL 4 -13.775 -17.827 21.051 1.00 0.08 H ATOM 68 CG2 VAL 4 -14.952 -15.659 23.496 1.00 -0.32 C ATOM 69 1HG2 VAL 4 -15.871 -15.079 23.581 1.00 0.08 H ATOM 70 2HG2 VAL 4 -14.981 -16.441 24.256 1.00 0.08 H ATOM 71 3HG2 VAL 4 -14.103 -15.008 23.674 1.00 0.08 H ATOM 72 N ILE 5 -15.164 -12.916 21.363 1.00 -0.42 N ATOM 73 H ILE 5 -14.185 -12.821 21.585 1.00 0.27 H ATOM 74 CA ILE 5 -15.995 -11.709 21.384 1.00 -0.06 C ATOM 75 HA ILE 5 -17.017 -11.966 21.106 1.00 0.09 H ATOM 76 C ILE 5 -15.473 -10.728 20.331 1.00 0.60 C ATOM 77 O ILE 5 -15.770 -9.538 20.371 1.00 -0.57 O ATOM 78 CB ILE 5 -16.035 -11.058 22.805 1.00 0.13 C ATOM 79 HB ILE 5 -16.645 -10.156 22.743 1.00 0.02 H ATOM 80 CG1 ILE 5 -14.624 -10.668 23.295 1.00 -0.04 C ATOM 81 1HG1 ILE 5 -14.089 -11.570 23.593 1.00 0.02 H ATOM 82 2HG1 ILE 5 -14.083 -10.214 22.473 1.00 0.02 H ATOM 83 CG2 ILE 5 -16.705 -12.018 23.818 1.00 -0.32 C ATOM 84 1HG2 ILE 5 -16.925 -11.487 24.743 1.00 0.09 H ATOM 85 2HG2 ILE 5 -17.645 -12.391 23.405 1.00 0.09 H ATOM 86 3HG2 ILE 5 -16.055 -12.863 24.035 1.00 0.09 H ATOM 87 CD1 ILE 5 -14.597 -9.673 24.456 1.00 -0.07 C ATOM 88 1HD1 ILE 5 -15.110 -8.755 24.165 1.00 0.02 H ATOM 89 2HD1 ILE 5 -15.089 -10.097 25.330 1.00 0.02 H ATOM 90 3HD1 ILE 5 -13.564 -9.437 24.709 1.00 0.02 H ATOM 91 N ALA 6 -14.621 -11.242 19.446 1.00 -0.42 N ATOM 92 H ALA 6 -14.474 -12.246 19.456 1.00 0.27 H ATOM 93 CA ALA 6 -13.872 -10.481 18.434 1.00 0.03 C ATOM 94 HA ALA 6 -13.203 -11.193 17.949 1.00 0.08 H ATOM 95 C ALA 6 -12.978 -9.357 18.989 1.00 0.60 C ATOM 96 O ALA 6 -12.395 -8.573 18.241 1.00 -0.57 O ATOM 97 CB ALA 6 -14.824 -9.956 17.341 1.00 -0.18 C ATOM 98 1HB ALA 6 -14.246 -9.512 16.531 1.00 0.06 H ATOM 99 2HB ALA 6 -15.422 -10.779 16.947 1.00 0.06 H ATOM 100 3HB ALA 6 -15.488 -9.200 17.763 1.00 0.06 H ATOM 101 N GLY 7 -12.812 -9.309 20.303 1.00 -0.42 N ATOM 102 H GLY 7 -13.253 -10.019 20.870 1.00 0.27 H ATOM 103 CA GLY 7 -12.109 -8.222 20.967 1.00 -0.03 C ATOM 104 1HA GLY 7 -12.538 -7.279 20.626 1.00 0.07 H ATOM 105 2HA GLY 7 -12.281 -8.303 22.040 1.00 0.07 H ATOM 106 C GLY 7 -10.617 -8.172 20.722 1.00 0.60 C ATOM 107 O GLY 7 -9.952 -7.203 21.080 1.00 -0.57 O ATOM 108 N LEU 8 -10.075 -9.204 20.093 1.00 -0.42 N ATOM 109 H LEU 8 -10.662 -9.984 19.839 1.00 0.27 H ATOM 110 CA LEU 8 -8.666 -9.201 19.710 1.00 -0.05 C ATOM 111 HA LEU 8 -8.079 -8.778 20.523 1.00 0.09 H ATOM 112 C LEU 8 -8.452 -8.343 18.463 1.00 0.60 C ATOM 113 O LEU 8 -7.381 -7.787 18.279 1.00 -0.57 O ATOM 114 CB LEU 8 -8.177 -10.633 19.439 1.00 -0.11 C ATOM 115 1HB LEU 8 -8.434 -11.249 20.299 1.00 0.05 H ATOM 116 2HB LEU 8 -8.719 -11.017 18.575 1.00 0.05 H ATOM 117 CG LEU 8 -6.668 -10.796 19.166 1.00 0.35 C ATOM 118 HG LEU 8 -6.409 -10.202 18.296 1.00 -0.04 H ATOM 119 CD1 LEU 8 -5.797 -10.330 20.338 1.00 -0.41 C ATOM 120 1HD1 LEU 8 -5.903 -9.254 20.474 1.00 0.10 H ATOM 121 2HD1 LEU 8 -6.071 -10.849 21.255 1.00 0.10 H ATOM 122 3HD1 LEU 8 -4.746 -10.528 20.113 1.00 0.10 H ATOM 123 CD2 LEU 8 -6.331 -12.245 18.847 1.00 -0.41 C ATOM 124 1HD2 LEU 8 -6.504 -12.880 19.714 1.00 0.10 H ATOM 125 2HD2 LEU 8 -6.937 -12.590 18.008 1.00 0.10 H ATOM 126 3HD2 LEU 8 -5.281 -12.317 18.558 1.00 0.10 H ATOM 127 N LEU 9 -9.469 -8.216 17.618 1.00 -0.42 N ATOM 128 H LEU 9 -10.409 -8.472 17.909 1.00 0.27 H ATOM 129 CA LEU 9 -9.273 -7.779 16.233 1.00 -0.05 C ATOM 130 HA LEU 9 -8.610 -8.495 15.752 1.00 0.09 H ATOM 131 C LEU 9 -8.625 -6.404 16.072 1.00 0.60 C ATOM 132 O LEU 9 -7.772 -6.228 15.220 1.00 -0.57 O ATOM 133 CB LEU 9 -10.625 -7.798 15.509 1.00 -0.11 C ATOM 134 1HB LEU 9 -11.103 -8.755 15.717 1.00 0.05 H ATOM 135 2HB LEU 9 -11.245 -7.018 15.949 1.00 0.05 H ATOM 136 CG LEU 9 -10.632 -7.597 13.984 1.00 0.35 C ATOM 137 HG LEU 9 -10.121 -6.666 13.748 1.00 -0.04 H ATOM 138 CD1 LEU 9 -9.934 -8.741 13.247 1.00 -0.41 C ATOM 139 1HD1 LEU 9 -10.400 -9.696 13.493 1.00 0.10 H ATOM 140 2HD1 LEU 9 -9.999 -8.574 12.171 1.00 0.10 H ATOM 141 3HD1 LEU 9 -8.879 -8.766 13.520 1.00 0.10 H ATOM 142 CD2 LEU 9 -12.074 -7.487 13.495 1.00 -0.41 C ATOM 143 1HD2 LEU 9 -12.081 -7.308 12.419 1.00 0.10 H ATOM 144 2HD2 LEU 9 -12.623 -8.405 13.711 1.00 0.10 H ATOM 145 3HD2 LEU 9 -12.567 -6.646 13.985 1.00 0.10 H ATOM 146 N SER 10 -8.951 -5.462 16.944 1.00 -0.42 N ATOM 147 H SER 10 -9.630 -5.662 17.659 1.00 0.27 H ATOM 148 CA SER 10 -8.354 -4.121 16.924 1.00 -0.03 C ATOM 149 HA SER 10 -8.242 -3.799 15.886 1.00 0.08 H ATOM 150 C SER 10 -6.959 -4.034 17.563 1.00 0.60 C ATOM 151 O SER 10 -6.561 -3.004 18.107 1.00 -0.57 O ATOM 152 CB SER 10 -9.327 -3.163 17.609 1.00 0.21 C ATOM 153 1HB SER 10 -8.855 -2.191 17.759 1.00 0.04 H ATOM 154 2HB SER 10 -10.190 -3.031 16.955 1.00 0.04 H ATOM 155 OG SER 10 -9.788 -3.693 18.849 1.00 -0.65 O ATOM 156 HG SER 10 -10.527 -3.143 19.131 1.00 0.43 H ATOM 157 N LYS 11 -6.264 -5.165 17.610 1.00 -0.35 N ATOM 158 H LYS 11 -6.727 -6.027 17.345 1.00 0.28 H ATOM 159 CA LYS 11 -4.840 -5.238 17.958 1.00 -0.24 C ATOM 160 HA LYS 11 -4.423 -4.231 18.023 1.00 0.14 H ATOM 161 C LYS 11 -4.117 -5.960 16.822 1.00 0.73 C ATOM 162 O LYS 11 -2.925 -6.234 16.912 1.00 -0.59 O ATOM 163 CB LYS 11 -4.609 -5.981 19.287 1.00 -0.01 C ATOM 164 1HB LYS 11 -5.239 -6.867 19.321 1.00 0.04 H ATOM 165 2HB LYS 11 -3.574 -6.322 19.302 1.00 0.04 H ATOM 166 CG LYS 11 -4.805 -5.153 20.564 1.00 0.02 C ATOM 167 1HG LYS 11 -3.950 -5.349 21.211 1.00 0.01 H ATOM 168 2HG LYS 11 -4.789 -4.093 20.309 1.00 0.01 H ATOM 169 CD LYS 11 -6.074 -5.459 21.370 1.00 -0.05 C ATOM 170 1HD LYS 11 -6.236 -6.536 21.412 1.00 0.06 H ATOM 171 2HD LYS 11 -5.926 -5.084 22.383 1.00 0.06 H ATOM 172 CE LYS 11 -7.290 -4.771 20.776 1.00 -0.01 C ATOM 173 1HE LYS 11 -7.032 -3.726 20.583 1.00 0.11 H ATOM 174 2HE LYS 11 -7.513 -5.240 19.818 1.00 0.11 H ATOM 175 NZ LYS 11 -8.520 -4.810 21.613 1.00 -0.38 N ATOM 176 1HZ LYS 11 -9.239 -4.256 21.168 1.00 0.17 H ATOM 177 2HZ LYS 11 -8.856 -5.767 21.680 1.00 0.17 H ATOM 178 3HZ LYS 11 -8.328 -4.446 22.534 1.00 0.17 H ATOM 179 N LEU 12 -4.861 -6.310 15.783 1.00 -0.42 N ATOM 180 H LEU 12 -5.843 -6.072 15.764 1.00 0.27 H ATOM 181 CA LEU 12 -4.325 -7.019 14.620 1.00 -0.05 C ATOM 182 HA LEU 12 -3.285 -7.295 14.790 1.00 0.09 H ATOM 183 C LEU 12 -4.406 -6.105 13.402 1.00 0.60 C ATOM 184 O LEU 12 -3.753 -6.339 12.386 1.00 -0.57 O ATOM 185 CB LEU 12 -5.150 -8.283 14.346 1.00 -0.11 C ATOM 186 1HB LEU 12 -6.153 -7.965 14.070 1.00 0.05 H ATOM 187 2HB LEU 12 -4.714 -8.779 13.478 1.00 0.05 H ATOM 188 CG LEU 12 -5.289 -9.319 15.472 1.00 0.35 C ATOM 189 HG LEU 12 -5.741 -8.836 16.336 1.00 -0.04 H ATOM 190 CD1 LEU 12 -6.225 -10.442 15.017 1.00 -0.41 C ATOM 191 1HD1 LEU 12 -6.363 -11.155 15.828 1.00 0.10 H ATOM 192 2HD1 LEU 12 -7.193 -10.025 14.745 1.00 0.10 H ATOM 193 3HD1 LEU 12 -5.800 -10.956 14.153 1.00 0.10 H ATOM 194 CD2 LEU 12 -3.950 -9.917 15.906 1.00 -0.41 C ATOM 195 1HD2 LEU 12 -3.312 -9.128 16.310 1.00 0.10 H ATOM 196 2HD2 LEU 12 -4.111 -10.661 16.683 1.00 0.10 H ATOM 197 3HD2 LEU 12 -3.450 -10.379 15.054 1.00 0.10 H ATOM 198 N PHE 13 -5.235 -5.079 13.541 1.00 -0.42 N ATOM 199 H PHE 13 -5.687 -4.908 14.430 1.00 0.27 H ATOM 200 CA PHE 13 -5.550 -4.076 12.535 1.00 -0.00 C ATOM 201 HA PHE 13 -4.688 -3.851 11.910 1.00 0.10 H ATOM 202 C PHE 13 -5.907 -2.901 13.435 1.00 0.60 C ATOM 203 O PHE 13 -6.030 -1.749 12.980 1.00 -0.57 O ATOM 204 OXT PHE 13 -6.093 -3.216 14.640 1.00 -0.57 O ATOM 205 CB PHE 13 -6.778 -4.473 11.707 1.00 -0.03 C ATOM 206 1HB PHE 13 -7.635 -4.543 12.377 1.00 0.03 H ATOM 207 2HB PHE 13 -6.977 -3.686 10.979 1.00 0.03 H ATOM 208 CG PHE 13 -6.632 -5.785 10.987 1.00 0.01 C ATOM 209 CD1 PHE 13 -7.187 -6.955 11.533 1.00 -0.13 C ATOM 210 HD1 PHE 13 -7.717 -6.900 12.473 1.00 0.13 H ATOM 211 CD2 PHE 13 -5.931 -5.863 9.772 1.00 -0.13 C ATOM 212 HD2 PHE 13 -5.492 -4.970 9.351 1.00 0.13 H ATOM 213 CE1 PHE 13 -7.041 -8.205 10.880 1.00 -0.17 C ATOM 214 HE1 PHE 13 -7.460 -9.098 11.318 1.00 0.14 H ATOM 215 CE2 PHE 13 -5.778 -7.104 9.100 1.00 -0.17 C ATOM 216 HE2 PHE 13 -5.230 -7.152 8.170 1.00 0.14 H ATOM 217 CZ PHE 13 -6.334 -8.279 9.659 1.00 -0.11 C ATOM 218 HZ PHE 13 -6.213 -9.228 9.158 1.00 0.13 H TER 219 PHE 13 END
SEQUENCE	FLPVIAGLLSKLF
HELICITY	92.30	INSTAB. INDEX	32.33	FLEXIBILITY	11.23
a HYD. MOM.	55.06	b HYD. MOM.	20.93	c HYD. MOM	3.36
a MEAN HYD. MOM.	4.24	b MEAN HYD. MOM.	1.61	c MEAN HYD. MOM.	0.26
CHARGE pH5	1.00	CHARGE pH7	1.00	CHARGE pH9	0.80
Δ CHARGE pH5-pH9	0.20	ISOELECTRIC POINT	8.75	BOMAN INDEX	-2.18
ΔG	-4,95	CPP	-0,31	MLP	-0,34
MOLECULAR VOLUME		POLARITY
MIC E. coli		MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	8	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Chordata	CLASS	Amphibia	ORDER	Anura
FAMILY	Ranidae	GENUS	Rana	SPECIES	Rana esculenta complex
DATE	2004
TITLE PAPER	Characterization of novel antimicrobial peptides from the skins of frogs of the Rana esculenta complex