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ID	124	NAME	BP100   Blast NCBI-PROT
LENGTH	11	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\KKLFKKILKYL.pdb REMARK YASARA Written on: Wed May 14 15:32:04 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 230 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 11 LYS LYS LEU PHE LYS LYS ILE LEU LYS TYR LEU ATOM 1 N LYS 1 -1.263 -1.634 15.132 1.00 -0.35 N ATOM 2 1H LYS 1 -0.706 -0.988 15.672 1.00 -0.35 H ATOM 3 2H LYS 1 -1.298 -1.324 14.170 1.00 -0.35 H ATOM 4 3H LYS 1 -2.205 -1.655 15.502 1.00 0.28 H ATOM 5 CA LYS 1 -0.671 -3.007 15.204 1.00 -0.24 C ATOM 6 HA LYS 1 0.336 -2.991 14.788 1.00 0.14 H ATOM 7 C LYS 1 -1.537 -3.961 14.401 1.00 0.73 C ATOM 8 O LYS 1 -2.741 -3.788 14.436 1.00 -0.59 O ATOM 9 CB LYS 1 -0.622 -3.502 16.661 1.00 -0.01 C ATOM 10 1HB LYS 1 -1.640 -3.519 17.052 1.00 0.04 H ATOM 11 2HB LYS 1 -0.244 -4.524 16.661 1.00 0.04 H ATOM 12 CG LYS 1 0.249 -2.667 17.614 1.00 0.02 C ATOM 13 1HG LYS 1 1.265 -2.627 17.221 1.00 0.01 H ATOM 14 2HG LYS 1 -0.148 -1.654 17.672 1.00 0.01 H ATOM 15 CD LYS 1 0.286 -3.265 19.032 1.00 -0.05 C ATOM 16 1HD LYS 1 -0.734 -3.342 19.413 1.00 0.06 H ATOM 17 2HD LYS 1 0.720 -4.266 18.984 1.00 0.06 H ATOM 18 CE LYS 1 1.120 -2.402 19.997 1.00 -0.01 C ATOM 19 1HE LYS 1 2.130 -2.298 19.590 1.00 0.11 H ATOM 20 2HE LYS 1 0.674 -1.406 20.052 1.00 0.11 H ATOM 21 NZ LYS 1 1.215 -2.974 21.397 1.00 -0.38 N ATOM 22 1HZ LYS 1 0.293 -3.059 21.805 1.00 0.17 H ATOM 23 2HZ LYS 1 1.653 -3.886 21.374 1.00 0.17 H ATOM 24 3HZ LYS 1 1.773 -2.363 21.982 1.00 0.17 H ATOM 25 N LYS 2 -0.985 -4.956 13.708 1.00 -0.35 N ATOM 26 H LYS 2 0.017 -5.095 13.716 1.00 0.28 H ATOM 27 CA LYS 2 -1.804 -5.880 12.895 1.00 -0.24 C ATOM 28 HA LYS 2 -2.345 -5.312 12.138 1.00 0.14 H ATOM 29 C LYS 2 -2.859 -6.628 13.712 1.00 0.73 C ATOM 30 O LYS 2 -3.945 -6.913 13.222 1.00 -0.59 O ATOM 31 CB LYS 2 -0.915 -6.927 12.205 1.00 -0.01 C ATOM 32 1HB LYS 2 -0.292 -7.392 12.971 1.00 0.04 H ATOM 33 2HB LYS 2 -1.557 -7.705 11.790 1.00 0.04 H ATOM 34 CG LYS 2 0.004 -6.426 11.080 1.00 0.02 C ATOM 35 1HG LYS 2 0.572 -5.562 11.426 1.00 0.01 H ATOM 36 2HG LYS 2 0.706 -7.226 10.844 1.00 0.01 H ATOM 37 CD LYS 2 -0.748 -6.067 9.791 1.00 -0.05 C ATOM 38 1HD LYS 2 -1.377 -6.911 9.506 1.00 0.06 H ATOM 39 2HD LYS 2 -1.378 -5.193 9.963 1.00 0.06 H ATOM 40 CE LYS 2 0.237 -5.775 8.649 1.00 -0.01 C ATOM 41 1HE LYS 2 0.874 -4.936 8.937 1.00 0.11 H ATOM 42 2HE LYS 2 0.874 -6.652 8.509 1.00 0.11 H ATOM 43 NZ LYS 2 -0.441 -5.456 7.338 1.00 -0.38 N ATOM 44 1HZ LYS 2 -1.023 -4.635 7.435 1.00 0.17 H ATOM 45 2HZ LYS 2 0.256 -5.280 6.625 1.00 0.17 H ATOM 46 3HZ LYS 2 -1.014 -6.236 7.045 1.00 0.17 H ATOM 47 N LEU 3 -2.547 -6.863 14.979 1.00 -0.42 N ATOM 48 H LEU 3 -1.641 -6.597 15.310 1.00 0.27 H ATOM 49 CA LEU 3 -3.449 -7.519 15.926 1.00 -0.05 C ATOM 50 HA LEU 3 -3.645 -8.532 15.573 1.00 0.09 H ATOM 51 C LEU 3 -4.801 -6.826 16.099 1.00 0.60 C ATOM 52 O LEU 3 -5.781 -7.470 16.447 1.00 -0.57 O ATOM 53 CB LEU 3 -2.738 -7.590 17.286 1.00 -0.11 C ATOM 54 1HB LEU 3 -1.750 -8.018 17.117 1.00 0.05 H ATOM 55 2HB LEU 3 -2.600 -6.567 17.635 1.00 0.05 H ATOM 56 CG LEU 3 -3.392 -8.383 18.433 1.00 0.35 C ATOM 57 HG LEU 3 -4.374 -7.961 18.639 1.00 -0.04 H ATOM 58 CD1 LEU 3 -3.560 -9.864 18.099 1.00 -0.41 C ATOM 59 1HD1 LEU 3 -4.273 -9.982 17.282 1.00 0.10 H ATOM 60 2HD1 LEU 3 -2.603 -10.301 17.808 1.00 0.10 H ATOM 61 3HD1 LEU 3 -3.941 -10.400 18.966 1.00 0.10 H ATOM 62 CD2 LEU 3 -2.543 -8.232 19.693 1.00 -0.41 C ATOM 63 1HD2 LEU 3 -1.548 -8.653 19.534 1.00 0.10 H ATOM 64 2HD2 LEU 3 -2.458 -7.181 19.964 1.00 0.10 H ATOM 65 3HD2 LEU 3 -3.019 -8.762 20.519 1.00 0.10 H ATOM 66 N PHE 4 -4.887 -5.532 15.814 1.00 -0.42 N ATOM 67 H PHE 4 -4.088 -5.035 15.448 1.00 0.27 H ATOM 68 CA PHE 4 -6.135 -4.784 15.998 1.00 -0.00 C ATOM 69 HA PHE 4 -6.481 -4.929 17.022 1.00 0.10 H ATOM 70 C PHE 4 -7.270 -5.261 15.089 1.00 0.60 C ATOM 71 O PHE 4 -8.426 -4.946 15.330 1.00 -0.57 O ATOM 72 CB PHE 4 -5.912 -3.283 15.775 1.00 -0.03 C ATOM 73 1HB PHE 4 -5.562 -3.130 14.754 1.00 0.03 H ATOM 74 2HB PHE 4 -6.872 -2.777 15.882 1.00 0.03 H ATOM 75 CG PHE 4 -4.930 -2.629 16.733 1.00 0.01 C ATOM 76 CD1 PHE 4 -4.400 -1.370 16.395 1.00 -0.13 C ATOM 77 HD1 PHE 4 -4.686 -0.905 15.461 1.00 0.13 H ATOM 78 CD2 PHE 4 -4.568 -3.201 17.977 1.00 -0.13 C ATOM 79 HD2 PHE 4 -4.976 -4.150 18.291 1.00 0.13 H ATOM 80 CE1 PHE 4 -3.528 -0.678 17.277 1.00 -0.17 C ATOM 81 HE1 PHE 4 -3.165 0.308 17.017 1.00 0.14 H ATOM 82 CE2 PHE 4 -3.683 -2.527 18.858 1.00 -0.17 C ATOM 83 HE2 PHE 4 -3.429 -2.972 19.810 1.00 0.14 H ATOM 84 CZ PHE 4 -3.167 -1.262 18.508 1.00 -0.11 C ATOM 85 HZ PHE 4 -2.519 -0.731 19.191 1.00 0.13 H ATOM 86 N LYS 5 -6.975 -6.114 14.113 1.00 -0.35 N ATOM 87 H LYS 5 -6.004 -6.347 13.935 1.00 0.28 H ATOM 88 CA LYS 5 -8.017 -6.790 13.335 1.00 -0.24 C ATOM 89 HA LYS 5 -8.626 -6.032 12.841 1.00 0.14 H ATOM 90 C LYS 5 -8.960 -7.617 14.222 1.00 0.73 C ATOM 91 O LYS 5 -10.099 -7.881 13.838 1.00 -0.59 O ATOM 92 CB LYS 5 -7.353 -7.668 12.265 1.00 -0.01 C ATOM 93 1HB LYS 5 -6.607 -7.062 11.750 1.00 0.04 H ATOM 94 2HB LYS 5 -6.841 -8.496 12.757 1.00 0.04 H ATOM 95 CG LYS 5 -8.313 -8.231 11.218 1.00 0.02 C ATOM 96 1HG LYS 5 -9.039 -8.876 11.711 1.00 0.01 H ATOM 97 2HG LYS 5 -8.840 -7.404 10.742 1.00 0.01 H ATOM 98 CD LYS 5 -7.585 -9.045 10.155 1.00 -0.05 C ATOM 99 1HD LYS 5 -6.878 -8.402 9.631 1.00 0.06 H ATOM 100 2HD LYS 5 -7.031 -9.847 10.646 1.00 0.06 H ATOM 101 CE LYS 5 -8.560 -9.667 9.149 1.00 -0.01 C ATOM 102 1HE LYS 5 -7.995 -10.319 8.478 1.00 0.11 H ATOM 103 2HE LYS 5 -9.276 -10.284 9.696 1.00 0.11 H ATOM 104 NZ LYS 5 -9.311 -8.651 8.328 1.00 -0.38 N ATOM 105 1HZ LYS 5 -9.867 -8.063 8.935 1.00 0.17 H ATOM 106 2HZ LYS 5 -8.661 -8.075 7.811 1.00 0.17 H ATOM 107 3HZ LYS 5 -9.924 -9.122 7.675 1.00 0.17 H ATOM 108 N LYS 6 -8.542 -7.983 15.430 1.00 -0.35 N ATOM 109 H LYS 6 -7.607 -7.734 15.740 1.00 0.28 H ATOM 110 CA LYS 6 -9.420 -8.727 16.340 1.00 -0.24 C ATOM 111 HA LYS 6 -9.873 -9.521 15.745 1.00 0.14 H ATOM 112 C LYS 6 -10.599 -7.942 16.927 1.00 0.73 C ATOM 113 O LYS 6 -11.369 -8.489 17.700 1.00 -0.59 O ATOM 114 CB LYS 6 -8.634 -9.434 17.453 1.00 -0.01 C ATOM 115 1HB LYS 6 -9.301 -10.184 17.874 1.00 0.04 H ATOM 116 2HB LYS 6 -7.795 -9.964 17.003 1.00 0.04 H ATOM 117 CG LYS 6 -8.114 -8.583 18.619 1.00 0.02 C ATOM 118 1HG LYS 6 -7.099 -8.257 18.411 1.00 0.01 H ATOM 119 2HG LYS 6 -8.747 -7.706 18.747 1.00 0.01 H ATOM 120 CD LYS 6 -8.134 -9.386 19.926 1.00 -0.05 C ATOM 121 1HD LYS 6 -7.846 -8.728 20.746 1.00 0.06 H ATOM 122 2HD LYS 6 -9.155 -9.725 20.103 1.00 0.06 H ATOM 123 CE LYS 6 -7.204 -10.608 19.910 1.00 -0.01 C ATOM 124 1HE LYS 6 -7.435 -11.227 19.041 1.00 0.11 H ATOM 125 2HE LYS 6 -6.169 -10.270 19.835 1.00 0.11 H ATOM 126 NZ LYS 6 -7.384 -11.445 21.146 1.00 -0.38 N ATOM 127 1HZ LYS 6 -8.345 -11.786 21.182 1.00 0.17 H ATOM 128 2HZ LYS 6 -6.764 -12.242 21.121 1.00 0.17 H ATOM 129 3HZ LYS 6 -7.201 -10.896 21.973 1.00 0.17 H ATOM 130 N ILE 7 -10.819 -6.701 16.516 1.00 -0.42 N ATOM 131 H ILE 7 -10.127 -6.202 15.971 1.00 0.27 H ATOM 132 CA ILE 7 -12.107 -6.058 16.794 1.00 -0.06 C ATOM 133 HA ILE 7 -12.329 -6.175 17.855 1.00 0.09 H ATOM 134 C ILE 7 -13.243 -6.747 16.025 1.00 0.60 C ATOM 135 O ILE 7 -14.402 -6.630 16.398 1.00 -0.57 O ATOM 136 CB ILE 7 -12.093 -4.531 16.481 1.00 0.13 C ATOM 137 HB ILE 7 -13.070 -4.130 16.754 1.00 0.02 H ATOM 138 CG1 ILE 7 -11.874 -4.263 14.974 1.00 -0.04 C ATOM 139 1HG1 ILE 7 -10.884 -4.614 14.690 1.00 0.02 H ATOM 140 2HG1 ILE 7 -12.606 -4.834 14.406 1.00 0.02 H ATOM 141 CG2 ILE 7 -11.036 -3.830 17.373 1.00 -0.32 C ATOM 142 1HG2 ILE 7 -11.135 -2.748 17.283 1.00 0.09 H ATOM 143 2HG2 ILE 7 -11.196 -4.100 18.417 1.00 0.09 H ATOM 144 3HG2 ILE 7 -10.029 -4.117 17.078 1.00 0.09 H ATOM 145 CD1 ILE 7 -12.005 -2.799 14.539 1.00 -0.07 C ATOM 146 1HD1 ILE 7 -11.204 -2.203 14.976 1.00 0.02 H ATOM 147 2HD1 ILE 7 -11.934 -2.740 13.453 1.00 0.02 H ATOM 148 3HD1 ILE 7 -12.972 -2.404 14.854 1.00 0.02 H ATOM 149 N LEU 8 -12.914 -7.475 14.962 1.00 -0.42 N ATOM 150 H LEU 8 -11.944 -7.532 14.677 1.00 0.27 H ATOM 151 CA LEU 8 -13.926 -8.179 14.172 1.00 -0.05 C ATOM 152 HA LEU 8 -14.803 -7.541 14.060 1.00 0.09 H ATOM 153 C LEU 8 -14.371 -9.474 14.848 1.00 0.60 C ATOM 154 O LEU 8 -15.532 -9.863 14.774 1.00 -0.57 O ATOM 155 CB LEU 8 -13.362 -8.507 12.784 1.00 -0.11 C ATOM 156 1HB LEU 8 -12.504 -9.165 12.920 1.00 0.05 H ATOM 157 2HB LEU 8 -14.126 -9.063 12.240 1.00 0.05 H ATOM 158 CG LEU 8 -12.917 -7.325 11.904 1.00 0.35 C ATOM 159 HG LEU 8 -12.169 -6.747 12.444 1.00 -0.04 H ATOM 160 CD1 LEU 8 -12.265 -7.860 10.626 1.00 -0.41 C ATOM 161 1HD1 LEU 8 -11.904 -7.020 10.034 1.00 0.10 H ATOM 162 2HD1 LEU 8 -11.430 -8.503 10.897 1.00 0.10 H ATOM 163 3HD1 LEU 8 -12.997 -8.427 10.048 1.00 0.10 H ATOM 164 CD2 LEU 8 -14.066 -6.389 11.536 1.00 -0.41 C ATOM 165 1HD2 LEU 8 -14.475 -5.933 12.440 1.00 0.10 H ATOM 166 2HD2 LEU 8 -13.707 -5.592 10.887 1.00 0.10 H ATOM 167 3HD2 LEU 8 -14.859 -6.941 11.030 1.00 0.10 H ATOM 168 N LYS 9 -13.429 -10.144 15.497 1.00 -0.35 N ATOM 169 H LYS 9 -12.488 -9.780 15.510 1.00 0.28 H ATOM 170 CA LYS 9 -13.682 -11.366 16.265 1.00 -0.24 C ATOM 171 HA LYS 9 -14.618 -11.248 16.811 1.00 0.14 H ATOM 172 C LYS 9 -12.532 -11.434 17.256 1.00 0.73 C ATOM 173 O LYS 9 -11.377 -11.313 16.859 1.00 -0.59 O ATOM 174 CB LYS 9 -13.777 -12.614 15.367 1.00 -0.01 C ATOM 175 1HB LYS 9 -13.869 -13.486 16.013 1.00 0.04 H ATOM 176 2HB LYS 9 -14.707 -12.532 14.804 1.00 0.04 H ATOM 177 CG LYS 9 -12.646 -12.848 14.334 1.00 0.02 C ATOM 178 1HG LYS 9 -13.100 -13.136 13.386 1.00 0.01 H ATOM 179 2HG LYS 9 -12.099 -11.920 14.174 1.00 0.01 H ATOM 180 CD LYS 9 -11.647 -13.934 14.737 1.00 -0.05 C ATOM 181 1HD LYS 9 -10.785 -13.884 14.073 1.00 0.06 H ATOM 182 2HD LYS 9 -11.308 -13.738 15.754 1.00 0.06 H ATOM 183 CE LYS 9 -12.245 -15.343 14.665 1.00 -0.01 C ATOM 184 1HE LYS 9 -13.156 -15.372 15.267 1.00 0.11 H ATOM 185 2HE LYS 9 -12.493 -15.582 13.630 1.00 0.11 H ATOM 186 NZ LYS 9 -11.288 -16.354 15.217 1.00 -0.38 N ATOM 187 1HZ LYS 9 -11.092 -16.131 16.198 1.00 0.17 H ATOM 188 2HZ LYS 9 -11.689 -17.277 15.186 1.00 0.17 H ATOM 189 3HZ LYS 9 -10.416 -16.336 14.713 1.00 0.17 H ATOM 190 N TYR 10 -12.849 -11.506 18.539 1.00 -0.42 N ATOM 191 H TYR 10 -13.800 -11.685 18.815 1.00 0.27 H ATOM 192 CA TYR 10 -11.868 -11.201 19.584 1.00 -0.00 C ATOM 193 HA TYR 10 -11.162 -10.481 19.176 1.00 0.09 H ATOM 194 C TYR 10 -11.055 -12.409 20.036 1.00 0.60 C ATOM 195 O TYR 10 -10.081 -12.270 20.785 1.00 -0.57 O ATOM 196 CB TYR 10 -12.573 -10.540 20.771 1.00 -0.01 C ATOM 197 1HB TYR 10 -11.836 -10.320 21.544 1.00 0.03 H ATOM 198 2HB TYR 10 -13.006 -9.598 20.433 1.00 0.03 H ATOM 199 CG TYR 10 -13.676 -11.389 21.366 1.00 -0.00 C ATOM 200 CD1 TYR 10 -13.393 -12.339 22.367 1.00 -0.19 C ATOM 201 HD1 TYR 10 -12.383 -12.442 22.737 1.00 0.17 H ATOM 202 CD2 TYR 10 -15.012 -11.253 20.928 1.00 -0.19 C ATOM 203 HD2 TYR 10 -15.265 -10.506 20.188 1.00 0.17 H ATOM 204 CE1 TYR 10 -14.415 -13.172 22.893 1.00 -0.23 C ATOM 205 HE1 TYR 10 -14.186 -13.906 23.650 1.00 0.17 H ATOM 206 CE2 TYR 10 -16.038 -12.085 21.454 1.00 -0.23 C ATOM 207 HE2 TYR 10 -17.054 -11.977 21.107 1.00 0.17 H ATOM 208 CZ TYR 10 -15.724 -13.040 22.427 1.00 0.32 C ATOM 209 OH TYR 10 -16.708 -13.850 22.935 1.00 -0.56 O ATOM 210 HH TYR 10 -17.564 -13.680 22.539 1.00 0.40 H ATOM 211 N LEU 11 -11.430 -13.577 19.543 1.00 -0.42 N ATOM 212 H LEU 11 -12.232 -13.635 18.925 1.00 0.27 H ATOM 213 CA LEU 11 -10.710 -14.833 19.714 1.00 -0.05 C ATOM 214 HA LEU 11 -9.644 -14.684 19.868 1.00 0.09 H ATOM 215 C LEU 11 -10.967 -15.420 18.345 1.00 0.60 C ATOM 216 O LEU 11 -10.125 -16.120 17.758 1.00 -0.57 O ATOM 217 OXT LEU 11 -12.058 -15.077 17.835 1.00 -0.57 O ATOM 218 CB LEU 11 -11.332 -15.719 20.803 1.00 -0.11 C ATOM 219 1HB LEU 11 -12.408 -15.741 20.629 1.00 0.05 H ATOM 220 2HB LEU 11 -10.959 -16.732 20.649 1.00 0.05 H ATOM 221 CG LEU 11 -11.095 -15.357 22.273 1.00 0.35 C ATOM 222 HG LEU 11 -11.413 -14.332 22.437 1.00 -0.04 H ATOM 223 CD1 LEU 11 -11.934 -16.264 23.162 1.00 -0.41 C ATOM 224 1HD1 LEU 11 -12.988 -16.152 22.909 1.00 0.10 H ATOM 225 2HD1 LEU 11 -11.640 -17.306 23.023 1.00 0.10 H ATOM 226 3HD1 LEU 11 -11.795 -15.987 24.206 1.00 0.10 H ATOM 227 CD2 LEU 11 -9.623 -15.468 22.656 1.00 -0.41 C ATOM 228 1HD2 LEU 11 -9.044 -14.755 22.074 1.00 0.10 H ATOM 229 2HD2 LEU 11 -9.502 -15.240 23.714 1.00 0.10 H ATOM 230 3HD2 LEU 11 -9.261 -16.478 22.458 1.00 0.10 H TER 231 LEU 11 END
SEQUENCE	KKLFKKILKYL
HELICITY	90.90	INSTAB. INDEX	-10.22	FLEXIBILITY	5.90
a HYD. MOM.	65.39	b HYD. MOM.	25.51	c HYD. MOM	5.73
a MEAN HYD. MOM.	5.94	b MEAN HYD. MOM.	2.32	c MEAN HYD. MOM.	0.52
CHARGE pH5	5.00	CHARGE pH7	5.00	CHARGE pH9	4.59
Δ CHARGE pH5-pH9	0.42	ISOELECTRIC POINT	10.30	BOMAN INDEX	0.48
ΔG	7	CPP	0,32	MLP	-14,30
MOLECULAR VOLUME		POLARITY
MIC E. coli	0,70	MIC P. aeruginosa	4	MIC S. typhimurium
MIC S. aureus	16	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+	Streptococcus pneumoniae=16; Enterococcus faecium=16.
MIC OTHER gram-	Klebsiella pneumoniae= 1
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2013
TITLE PAPER	Design and characterization of novel antimicrobial peptides, R-BP100 and RW-BP100, with activity against Gram-negative and Gram-positive bacteria