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ID	353	NAME	Aurein-1.1   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\GLFDIIKKIAESI.pdb REMARK YASARA Written on: Wed May 14 16:14:06 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 217 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 GLY LEU PHE ASP ILE ILE LYS LYS ILE ALA GLU SER ILE ATOM 1 N GLY 1 -13.148 -8.667 30.405 1.00 -0.42 N ATOM 2 1H GLY 1 -13.228 -8.865 31.392 1.00 -0.42 H ATOM 3 2H GLY 1 -13.496 -7.737 30.217 1.00 -0.42 H ATOM 4 3H GLY 1 -13.692 -9.337 29.881 1.00 0.27 H ATOM 5 CA GLY 1 -11.727 -8.756 29.991 1.00 -0.03 C ATOM 6 1HA GLY 1 -11.142 -8.039 30.566 1.00 0.07 H ATOM 7 2HA GLY 1 -11.357 -9.762 30.183 1.00 0.07 H ATOM 8 C GLY 1 -11.583 -8.444 28.526 1.00 0.60 C ATOM 9 O GLY 1 -12.601 -8.196 27.902 1.00 -0.57 O ATOM 10 N LEU 2 -10.374 -8.464 27.978 1.00 -0.42 N ATOM 11 H LEU 2 -9.579 -8.717 28.550 1.00 0.27 H ATOM 12 CA LEU 2 -10.072 -8.106 26.578 1.00 -0.05 C ATOM 13 HA LEU 2 -10.497 -7.120 26.385 1.00 0.09 H ATOM 14 C LEU 2 -10.600 -9.029 25.460 1.00 0.60 C ATOM 15 O LEU 2 -10.073 -9.062 24.353 1.00 -0.57 O ATOM 16 CB LEU 2 -8.540 -7.979 26.457 1.00 -0.11 C ATOM 17 1HB LEU 2 -8.284 -7.841 25.408 1.00 0.05 H ATOM 18 2HB LEU 2 -8.266 -7.049 26.954 1.00 0.05 H ATOM 19 CG LEU 2 -7.607 -9.068 27.029 1.00 0.35 C ATOM 20 HG LEU 2 -7.715 -9.061 28.113 1.00 -0.04 H ATOM 21 CD1 LEU 2 -7.872 -10.500 26.558 1.00 -0.41 C ATOM 22 1HD1 LEU 2 -7.127 -11.175 26.983 1.00 0.10 H ATOM 23 2HD1 LEU 2 -8.858 -10.827 26.875 1.00 0.10 H ATOM 24 3HD1 LEU 2 -7.811 -10.550 25.473 1.00 0.10 H ATOM 25 CD2 LEU 2 -6.166 -8.691 26.704 1.00 -0.41 C ATOM 26 1HD2 LEU 2 -6.009 -8.689 25.624 1.00 0.10 H ATOM 27 2HD2 LEU 2 -5.937 -7.701 27.100 1.00 0.10 H ATOM 28 3HD2 LEU 2 -5.482 -9.410 27.159 1.00 0.10 H ATOM 29 N PHE 3 -11.616 -9.822 25.755 1.00 -0.42 N ATOM 30 H PHE 3 -12.168 -9.626 26.578 1.00 0.27 H ATOM 31 CA PHE 3 -11.922 -11.012 24.966 1.00 -0.00 C ATOM 32 HA PHE 3 -11.012 -11.608 24.900 1.00 0.10 H ATOM 33 C PHE 3 -12.386 -10.735 23.540 1.00 0.60 C ATOM 34 O PHE 3 -12.144 -11.531 22.644 1.00 -0.57 O ATOM 35 CB PHE 3 -12.984 -11.831 25.700 1.00 -0.03 C ATOM 36 1HB PHE 3 -13.934 -11.301 25.639 1.00 0.03 H ATOM 37 2HB PHE 3 -13.095 -12.793 25.199 1.00 0.03 H ATOM 38 CG PHE 3 -12.669 -12.062 27.158 1.00 0.01 C ATOM 39 CD1 PHE 3 -13.633 -11.768 28.141 1.00 -0.13 C ATOM 40 HD1 PHE 3 -14.603 -11.389 27.846 1.00 0.13 H ATOM 41 CD2 PHE 3 -11.420 -12.577 27.559 1.00 -0.13 C ATOM 42 HD2 PHE 3 -10.673 -12.830 26.819 1.00 0.13 H ATOM 43 CE1 PHE 3 -13.363 -11.993 29.515 1.00 -0.17 C ATOM 44 HE1 PHE 3 -14.128 -11.804 30.256 1.00 0.14 H ATOM 45 CE2 PHE 3 -11.125 -12.779 28.931 1.00 -0.17 C ATOM 46 HE2 PHE 3 -10.162 -13.176 29.225 1.00 0.14 H ATOM 47 CZ PHE 3 -12.102 -12.494 29.910 1.00 -0.11 C ATOM 48 HZ PHE 3 -11.891 -12.679 30.955 1.00 0.13 H ATOM 49 N ASP 4 -13.025 -9.598 23.307 1.00 -0.52 N ATOM 50 H ASP 4 -13.257 -8.976 24.061 1.00 0.29 H ATOM 51 CA ASP 4 -13.374 -9.241 21.934 1.00 0.04 C ATOM 52 HA ASP 4 -13.746 -10.120 21.418 1.00 0.09 H ATOM 53 C ASP 4 -12.173 -8.707 21.165 1.00 0.54 C ATOM 54 O ASP 4 -11.910 -9.089 20.022 1.00 -0.58 O ATOM 55 CB ASP 4 -14.436 -8.149 21.885 1.00 -0.03 C ATOM 56 1HB ASP 4 -15.366 -8.525 22.311 1.00 -0.01 H ATOM 57 2HB ASP 4 -14.097 -7.301 22.482 1.00 -0.01 H ATOM 58 CG ASP 4 -14.668 -7.670 20.467 1.00 0.80 C ATOM 59 OD1 ASP 4 -15.150 -8.472 19.640 1.00 -0.55 O ATOM 60 OD2 ASP 4 -14.246 -6.544 20.133 1.00 -0.55 O ATOM 61 N ILE 5 -11.458 -7.790 21.797 1.00 -0.42 N ATOM 62 H ILE 5 -11.662 -7.565 22.754 1.00 0.27 H ATOM 63 CA ILE 5 -10.457 -7.001 21.091 1.00 -0.06 C ATOM 64 HA ILE 5 -10.899 -6.701 20.146 1.00 0.09 H ATOM 65 C ILE 5 -9.219 -7.817 20.754 1.00 0.60 C ATOM 66 O ILE 5 -8.556 -7.556 19.756 1.00 -0.57 O ATOM 67 CB ILE 5 -10.109 -5.685 21.847 1.00 0.13 C ATOM 68 HB ILE 5 -9.429 -5.110 21.217 1.00 0.02 H ATOM 69 CG1 ILE 5 -9.409 -5.954 23.195 1.00 -0.04 C ATOM 70 1HG1 ILE 5 -10.121 -6.429 23.867 1.00 0.02 H ATOM 71 2HG1 ILE 5 -8.583 -6.643 23.031 1.00 0.02 H ATOM 72 CG2 ILE 5 -11.404 -4.852 22.046 1.00 -0.32 C ATOM 73 1HG2 ILE 5 -12.055 -5.309 22.791 1.00 0.09 H ATOM 74 2HG2 ILE 5 -11.151 -3.842 22.368 1.00 0.09 H ATOM 75 3HG2 ILE 5 -11.952 -4.780 21.103 1.00 0.09 H ATOM 76 CD1 ILE 5 -8.837 -4.719 23.899 1.00 -0.07 C ATOM 77 1HD1 ILE 5 -8.290 -5.032 24.788 1.00 0.02 H ATOM 78 2HD1 ILE 5 -8.153 -4.194 23.230 1.00 0.02 H ATOM 79 3HD1 ILE 5 -9.640 -4.045 24.197 1.00 0.02 H ATOM 80 N ILE 6 -8.933 -8.850 21.533 1.00 -0.42 N ATOM 81 H ILE 6 -9.504 -9.043 22.352 1.00 0.27 H ATOM 82 CA ILE 6 -7.776 -9.696 21.259 1.00 -0.06 C ATOM 83 HA ILE 6 -6.918 -9.038 21.134 1.00 0.09 H ATOM 84 C ILE 6 -7.943 -10.455 19.941 1.00 0.60 C ATOM 85 O ILE 6 -6.968 -10.753 19.266 1.00 -0.57 O ATOM 86 CB ILE 6 -7.493 -10.633 22.475 1.00 0.13 C ATOM 87 HB ILE 6 -7.550 -10.016 23.370 1.00 0.02 H ATOM 88 CG1 ILE 6 -6.081 -11.246 22.423 1.00 -0.04 C ATOM 89 1HG1 ILE 6 -6.013 -12.001 23.205 1.00 0.02 H ATOM 90 2HG1 ILE 6 -5.945 -11.749 21.466 1.00 0.02 H ATOM 91 CG2 ILE 6 -8.550 -11.752 22.610 1.00 -0.32 C ATOM 92 1HG2 ILE 6 -8.493 -12.439 21.764 1.00 0.09 H ATOM 93 2HG2 ILE 6 -8.374 -12.314 23.528 1.00 0.09 H ATOM 94 3HG2 ILE 6 -9.550 -11.323 22.657 1.00 0.09 H ATOM 95 CD1 ILE 6 -4.925 -10.256 22.625 1.00 -0.07 C ATOM 96 1HD1 ILE 6 -5.060 -9.709 23.558 1.00 0.02 H ATOM 97 2HD1 ILE 6 -3.985 -10.808 22.670 1.00 0.02 H ATOM 98 3HD1 ILE 6 -4.878 -9.554 21.792 1.00 0.02 H ATOM 99 N LYS 7 -9.174 -10.698 19.504 1.00 -0.35 N ATOM 100 H LYS 7 -9.970 -10.353 20.031 1.00 0.28 H ATOM 101 CA LYS 7 -9.406 -11.472 18.278 1.00 -0.24 C ATOM 102 HA LYS 7 -8.821 -12.391 18.322 1.00 0.14 H ATOM 103 C LYS 7 -9.009 -10.733 17.010 1.00 0.73 C ATOM 104 O LYS 7 -8.883 -11.339 15.944 1.00 -0.59 O ATOM 105 CB LYS 7 -10.884 -11.832 18.151 1.00 -0.01 C ATOM 106 1HB LYS 7 -11.448 -10.905 18.103 1.00 0.04 H ATOM 107 2HB LYS 7 -11.023 -12.365 17.210 1.00 0.04 H ATOM 108 CG LYS 7 -11.437 -12.701 19.275 1.00 0.02 C ATOM 109 1HG LYS 7 -10.807 -13.588 19.351 1.00 0.01 H ATOM 110 2HG LYS 7 -11.394 -12.163 20.219 1.00 0.01 H ATOM 111 CD LYS 7 -12.880 -13.162 19.017 1.00 -0.05 C ATOM 112 1HD LYS 7 -12.990 -13.419 17.962 1.00 0.06 H ATOM 113 2HD LYS 7 -13.045 -14.068 19.601 1.00 0.06 H ATOM 114 CE LYS 7 -13.972 -12.155 19.414 1.00 -0.01 C ATOM 115 1HE LYS 7 -14.937 -12.657 19.327 1.00 0.11 H ATOM 116 2HE LYS 7 -13.826 -11.893 20.463 1.00 0.11 H ATOM 117 NZ LYS 7 -14.032 -10.895 18.604 1.00 -0.38 N ATOM 118 1HZ LYS 7 -14.826 -10.317 18.868 1.00 0.17 H ATOM 119 2HZ LYS 7 -13.195 -10.342 18.751 1.00 0.17 H ATOM 120 3HZ LYS 7 -14.083 -11.107 17.606 1.00 0.17 H ATOM 121 N LYS 8 -8.800 -9.428 17.111 1.00 -0.35 N ATOM 122 H LYS 8 -8.849 -8.990 18.025 1.00 0.28 H ATOM 123 CA LYS 8 -8.526 -8.584 15.942 1.00 -0.24 C ATOM 124 HA LYS 8 -9.344 -8.697 15.230 1.00 0.14 H ATOM 125 C LYS 8 -7.271 -8.978 15.181 1.00 0.73 C ATOM 126 O LYS 8 -7.193 -8.711 13.995 1.00 -0.59 O ATOM 127 CB LYS 8 -8.480 -7.105 16.349 1.00 -0.01 C ATOM 128 1HB LYS 8 -8.105 -7.033 17.366 1.00 0.04 H ATOM 129 2HB LYS 8 -7.773 -6.591 15.698 1.00 0.04 H ATOM 130 CG LYS 8 -9.830 -6.365 16.242 1.00 0.02 C ATOM 131 1HG LYS 8 -9.682 -5.325 16.530 1.00 0.01 H ATOM 132 2HG LYS 8 -10.138 -6.385 15.202 1.00 0.01 H ATOM 133 CD LYS 8 -10.975 -6.953 17.072 1.00 -0.05 C ATOM 134 1HD LYS 8 -11.097 -8.002 16.818 1.00 0.06 H ATOM 135 2HD LYS 8 -10.739 -6.872 18.126 1.00 0.06 H ATOM 136 CE LYS 8 -12.295 -6.248 16.780 1.00 -0.01 C ATOM 137 1HE LYS 8 -12.240 -5.212 17.117 1.00 0.11 H ATOM 138 2HE LYS 8 -12.460 -6.264 15.701 1.00 0.11 H ATOM 139 NZ LYS 8 -13.446 -6.945 17.447 1.00 -0.38 N ATOM 140 1HZ LYS 8 -13.451 -7.929 17.181 1.00 0.17 H ATOM 141 2HZ LYS 8 -13.380 -6.883 18.462 1.00 0.17 H ATOM 142 3HZ LYS 8 -14.323 -6.534 17.169 1.00 0.17 H ATOM 143 N ILE 9 -6.353 -9.702 15.810 1.00 -0.42 N ATOM 144 H ILE 9 -6.465 -9.923 16.789 1.00 0.27 H ATOM 145 CA ILE 9 -5.170 -10.211 15.104 1.00 -0.06 C ATOM 146 HA ILE 9 -4.735 -9.355 14.587 1.00 0.09 H ATOM 147 C ILE 9 -5.487 -11.252 14.021 1.00 0.60 C ATOM 148 O ILE 9 -4.618 -11.597 13.228 1.00 -0.57 O ATOM 149 CB ILE 9 -4.062 -10.760 16.076 1.00 0.13 C ATOM 150 HB ILE 9 -3.122 -10.684 15.528 1.00 0.02 H ATOM 151 CG1 ILE 9 -4.205 -12.262 16.439 1.00 -0.04 C ATOM 152 1HG1 ILE 9 -4.178 -12.846 15.521 1.00 0.02 H ATOM 153 2HG1 ILE 9 -3.315 -12.540 17.004 1.00 0.02 H ATOM 154 CG2 ILE 9 -3.929 -9.855 17.329 1.00 -0.32 C ATOM 155 1HG2 ILE 9 -4.797 -9.953 17.981 1.00 0.09 H ATOM 156 2HG2 ILE 9 -3.041 -10.148 17.891 1.00 0.09 H ATOM 157 3HG2 ILE 9 -3.817 -8.813 17.025 1.00 0.09 H ATOM 158 CD1 ILE 9 -5.416 -12.726 17.253 1.00 -0.07 C ATOM 159 1HD1 ILE 9 -5.342 -12.345 18.269 1.00 0.02 H ATOM 160 2HD1 ILE 9 -6.343 -12.385 16.795 1.00 0.02 H ATOM 161 3HD1 ILE 9 -5.424 -13.816 17.292 1.00 0.02 H ATOM 162 N ALA 10 -6.714 -11.762 14.010 1.00 -0.42 N ATOM 163 H ALA 10 -7.374 -11.461 14.713 1.00 0.27 H ATOM 164 CA ALA 10 -7.153 -12.752 13.031 1.00 0.03 C ATOM 165 HA ALA 10 -6.394 -12.840 12.253 1.00 0.08 H ATOM 166 C ALA 10 -8.470 -12.388 12.331 1.00 0.60 C ATOM 167 O ALA 10 -8.691 -12.790 11.198 1.00 -0.57 O ATOM 168 CB ALA 10 -7.280 -14.114 13.728 1.00 -0.18 C ATOM 169 1HB ALA 10 -8.032 -14.059 14.517 1.00 0.06 H ATOM 170 2HB ALA 10 -7.580 -14.865 12.995 1.00 0.06 H ATOM 171 3HB ALA 10 -6.318 -14.395 14.157 1.00 0.06 H ATOM 172 N GLU 11 -9.357 -11.660 12.999 1.00 -0.52 N ATOM 173 H GLU 11 -9.163 -11.367 13.948 1.00 0.29 H ATOM 174 CA GLU 11 -10.665 -11.331 12.415 1.00 0.04 C ATOM 175 HA GLU 11 -10.886 -12.063 11.637 1.00 0.11 H ATOM 176 C GLU 11 -10.719 -9.947 11.762 1.00 0.54 C ATOM 177 O GLU 11 -11.768 -9.506 11.296 1.00 -0.58 O ATOM 178 CB GLU 11 -11.767 -11.455 13.479 1.00 0.06 C ATOM 179 1HB GLU 11 -12.731 -11.515 12.975 1.00 -0.02 H ATOM 180 2HB GLU 11 -11.605 -12.387 14.021 1.00 -0.02 H ATOM 181 CG GLU 11 -11.827 -10.299 14.475 1.00 0.01 C ATOM 182 1HG GLU 11 -10.848 -10.161 14.914 1.00 -0.04 H ATOM 183 2HG GLU 11 -12.089 -9.386 13.944 1.00 -0.04 H ATOM 184 CD GLU 11 -12.835 -10.494 15.589 1.00 0.81 C ATOM 185 OE1 GLU 11 -13.095 -9.500 16.296 1.00 -0.57 O ATOM 186 OE2 GLU 11 -13.324 -11.612 15.847 1.00 -0.57 O ATOM 187 N SER 12 -9.609 -9.222 11.782 1.00 -0.42 N ATOM 188 H SER 12 -8.762 -9.603 12.180 1.00 0.27 H ATOM 189 CA SER 12 -9.564 -7.858 11.247 1.00 -0.03 C ATOM 190 HA SER 12 -10.323 -7.754 10.471 1.00 0.08 H ATOM 191 C SER 12 -8.213 -7.564 10.609 1.00 0.60 C ATOM 192 O SER 12 -7.581 -6.545 10.895 1.00 -0.57 O ATOM 193 CB SER 12 -9.852 -6.851 12.356 1.00 0.21 C ATOM 194 1HB SER 12 -9.066 -6.910 13.109 1.00 0.04 H ATOM 195 2HB SER 12 -9.872 -5.845 11.934 1.00 0.04 H ATOM 196 OG SER 12 -11.108 -7.140 12.954 1.00 -0.65 O ATOM 197 HG SER 12 -11.534 -7.823 12.411 1.00 0.43 H ATOM 198 N ILE 13 -7.788 -8.494 9.768 1.00 -0.42 N ATOM 199 H ILE 13 -8.383 -9.279 9.547 1.00 0.27 H ATOM 200 CA ILE 13 -6.533 -8.421 9.022 1.00 -0.06 C ATOM 201 HA ILE 13 -6.122 -7.417 9.087 1.00 0.09 H ATOM 202 C ILE 13 -6.909 -8.689 7.569 1.00 0.60 C ATOM 203 O ILE 13 -6.032 -8.679 6.683 1.00 -0.57 O ATOM 204 OXT ILE 13 -8.121 -8.926 7.363 1.00 -0.57 O ATOM 205 CB ILE 13 -5.485 -9.446 9.536 1.00 0.13 C ATOM 206 HB ILE 13 -4.611 -9.380 8.886 1.00 0.02 H ATOM 207 CG1 ILE 13 -6.042 -10.884 9.467 1.00 -0.04 C ATOM 208 1HG1 ILE 13 -6.809 -11.001 10.231 1.00 0.02 H ATOM 209 2HG1 ILE 13 -6.510 -11.036 8.496 1.00 0.02 H ATOM 210 CG2 ILE 13 -5.060 -9.071 10.977 1.00 -0.32 C ATOM 211 1HG2 ILE 13 -4.231 -9.701 11.300 1.00 0.09 H ATOM 212 2HG2 ILE 13 -4.744 -8.028 11.005 1.00 0.09 H ATOM 213 3HG2 ILE 13 -5.896 -9.201 11.664 1.00 0.09 H ATOM 214 CD1 ILE 13 -5.003 -11.995 9.650 1.00 -0.07 C ATOM 215 1HD1 ILE 13 -4.550 -11.929 10.638 1.00 0.02 H ATOM 216 2HD1 ILE 13 -5.495 -12.962 9.549 1.00 0.02 H ATOM 217 3HD1 ILE 13 -4.231 -11.903 8.887 1.00 0.02 H TER 218 ILE 13 END
SEQUENCE	GLFDIIKKIAESI
HELICITY	84.60	INSTAB. INDEX	20.48	FLEXIBILITY	11.06
a HYD. MOM.	66.07	b HYD. MOM.	30.21	c HYD. MOM	5.53
a MEAN HYD. MOM.	5.08	b MEAN HYD. MOM.	2.32	c MEAN HYD. MOM.	0.43
CHARGE pH5	0.22	CHARGE pH7	0.00	CHARGE pH9	-0.23
Δ CHARGE pH5-pH9	0.45	ISOELECTRIC POINT	6.07	BOMAN INDEX	-0.02
ΔG	8	CPP	-0,25	MLP	-4,18
MOLECULAR VOLUME		POLARITY
MIC E. coli	200	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	200	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+	B. cereus = 25.64; L. lactis = 12.82; L. innocua = 51.28; S. uberis = 51.28
MIC OTHER gram-
PHYLUM	Chordata	CLASS	Amphibia	ORDER	Anura
FAMILY	Hylidae	GENUS	Litoria	SPECIES	Litoria raniformis
DATE	2000
TITLE PAPER	The antibiotic and anticancer active aurein peptides from the Australian Bell Frogs Litoria aurea and Litoria raniformis the solution structure of aurein 1.2.