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ID	125	NAME	L5K5W   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\KKLLKWLKKLL.pdb REMARK YASARA Written on: Wed May 14 15:15:20 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 232 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 11 LYS LYS LEU LEU LYS TRP LEU LYS LYS LEU LEU ATOM 1 N LYS 1 -6.733 0.039 18.877 1.00 -0.35 N ATOM 2 1H LYS 1 -7.362 0.790 19.124 1.00 -0.35 H ATOM 3 2H LYS 1 -5.796 0.407 18.782 1.00 -0.35 H ATOM 4 3H LYS 1 -7.020 -0.360 17.993 1.00 0.28 H ATOM 5 CA LYS 1 -6.761 -1.022 19.939 1.00 -0.24 C ATOM 6 HA LYS 1 -6.427 -0.595 20.884 1.00 0.14 H ATOM 7 C LYS 1 -5.825 -2.157 19.543 1.00 0.73 C ATOM 8 O LYS 1 -6.082 -2.797 18.539 1.00 -0.59 O ATOM 9 CB LYS 1 -8.194 -1.570 20.111 1.00 -0.01 C ATOM 10 1HB LYS 1 -8.536 -1.956 19.149 1.00 0.04 H ATOM 11 2HB LYS 1 -8.162 -2.398 20.819 1.00 0.04 H ATOM 12 CG LYS 1 -9.217 -0.530 20.610 1.00 0.02 C ATOM 13 1HG LYS 1 -8.897 -0.153 21.581 1.00 0.01 H ATOM 14 2HG LYS 1 -9.225 0.303 19.907 1.00 0.01 H ATOM 15 CD LYS 1 -10.671 -1.044 20.727 1.00 -0.05 C ATOM 16 1HD LYS 1 -11.319 -0.172 20.838 1.00 0.06 H ATOM 17 2HD LYS 1 -10.946 -1.554 19.802 1.00 0.06 H ATOM 18 CE LYS 1 -10.932 -1.978 21.923 1.00 -0.01 C ATOM 19 1HE LYS 1 -10.331 -2.883 21.815 1.00 0.11 H ATOM 20 2HE LYS 1 -10.630 -1.467 22.841 1.00 0.11 H ATOM 21 NZ LYS 1 -12.395 -2.358 22.038 1.00 -0.38 N ATOM 22 1HZ LYS 1 -12.962 -1.528 22.160 1.00 0.17 H ATOM 23 2HZ LYS 1 -12.701 -2.842 21.204 1.00 0.17 H ATOM 24 3HZ LYS 1 -12.536 -2.964 22.837 1.00 0.17 H ATOM 25 N LYS 2 -4.742 -2.410 20.277 1.00 -0.35 N ATOM 26 H LYS 2 -4.593 -1.931 21.155 1.00 0.28 H ATOM 27 CA LYS 2 -3.670 -3.306 19.797 1.00 -0.24 C ATOM 28 HA LYS 2 -3.285 -2.866 18.873 1.00 0.14 H ATOM 29 C LYS 2 -4.036 -4.744 19.412 1.00 0.73 C ATOM 30 O LYS 2 -3.382 -5.331 18.562 1.00 -0.59 O ATOM 31 CB LYS 2 -2.499 -3.323 20.798 1.00 -0.01 C ATOM 32 1HB LYS 2 -1.668 -3.855 20.333 1.00 0.04 H ATOM 33 2HB LYS 2 -2.181 -2.294 20.967 1.00 0.04 H ATOM 34 CG LYS 2 -2.774 -3.973 22.166 1.00 0.02 C ATOM 35 1HG LYS 2 -3.591 -3.448 22.660 1.00 0.01 H ATOM 36 2HG LYS 2 -3.057 -5.015 22.019 1.00 0.01 H ATOM 37 CD LYS 2 -1.531 -3.923 23.064 1.00 -0.05 C ATOM 38 1HD LYS 2 -0.707 -4.423 22.554 1.00 0.06 H ATOM 39 2HD LYS 2 -1.258 -2.880 23.234 1.00 0.06 H ATOM 40 CE LYS 2 -1.773 -4.607 24.416 1.00 -0.01 C ATOM 41 1HE LYS 2 -2.610 -4.114 24.917 1.00 0.11 H ATOM 42 2HE LYS 2 -2.048 -5.650 24.239 1.00 0.11 H ATOM 43 NZ LYS 2 -0.563 -4.562 25.320 1.00 -0.38 N ATOM 44 1HZ LYS 2 -0.771 -5.023 26.198 1.00 0.17 H ATOM 45 2HZ LYS 2 0.217 -5.033 24.882 1.00 0.17 H ATOM 46 3HZ LYS 2 -0.305 -3.602 25.509 1.00 0.17 H ATOM 47 N LEU 3 -5.088 -5.297 19.999 1.00 -0.42 N ATOM 48 H LEU 3 -5.591 -4.786 20.699 1.00 0.27 H ATOM 49 CA LEU 3 -5.530 -6.657 19.682 1.00 -0.05 C ATOM 50 HA LEU 3 -4.663 -7.317 19.708 1.00 0.09 H ATOM 51 C LEU 3 -6.177 -6.785 18.297 1.00 0.60 C ATOM 52 O LEU 3 -6.297 -7.878 17.754 1.00 -0.57 O ATOM 53 CB LEU 3 -6.520 -7.110 20.765 1.00 -0.11 C ATOM 54 1HB LEU 3 -6.108 -6.813 21.729 1.00 0.05 H ATOM 55 2HB LEU 3 -7.448 -6.558 20.617 1.00 0.05 H ATOM 56 CG LEU 3 -6.876 -8.606 20.871 1.00 0.35 C ATOM 57 HG LEU 3 -7.300 -8.935 19.928 1.00 -0.04 H ATOM 58 CD1 LEU 3 -5.663 -9.482 21.180 1.00 -0.41 C ATOM 59 1HD1 LEU 3 -5.183 -9.162 22.105 1.00 0.10 H ATOM 60 2HD1 LEU 3 -5.984 -10.519 21.290 1.00 0.10 H ATOM 61 3HD1 LEU 3 -4.951 -9.439 20.358 1.00 0.10 H ATOM 62 CD2 LEU 3 -7.932 -8.791 21.957 1.00 -0.41 C ATOM 63 1HD2 LEU 3 -8.218 -9.844 22.006 1.00 0.10 H ATOM 64 2HD2 LEU 3 -7.542 -8.489 22.930 1.00 0.10 H ATOM 65 3HD2 LEU 3 -8.821 -8.210 21.719 1.00 0.10 H ATOM 66 N LEU 4 -6.567 -5.667 17.694 1.00 -0.42 N ATOM 67 H LEU 4 -6.358 -4.770 18.113 1.00 0.27 H ATOM 68 CA LEU 4 -7.314 -5.683 16.432 1.00 -0.05 C ATOM 69 HA LEU 4 -8.238 -6.229 16.602 1.00 0.09 H ATOM 70 C LEU 4 -6.598 -6.387 15.280 1.00 0.60 C ATOM 71 O LEU 4 -7.243 -7.017 14.454 1.00 -0.57 O ATOM 72 CB LEU 4 -7.682 -4.251 16.026 1.00 -0.11 C ATOM 73 1HB LEU 4 -8.162 -3.779 16.882 1.00 0.05 H ATOM 74 2HB LEU 4 -6.754 -3.715 15.829 1.00 0.05 H ATOM 75 CG LEU 4 -8.601 -4.047 14.806 1.00 0.35 C ATOM 76 HG LEU 4 -8.108 -4.457 13.926 1.00 -0.04 H ATOM 77 CD1 LEU 4 -9.966 -4.725 14.953 1.00 -0.41 C ATOM 78 1HD1 LEU 4 -10.595 -4.473 14.098 1.00 0.10 H ATOM 79 2HD1 LEU 4 -9.841 -5.807 14.962 1.00 0.10 H ATOM 80 3HD1 LEU 4 -10.462 -4.405 15.868 1.00 0.10 H ATOM 81 CD2 LEU 4 -8.801 -2.549 14.581 1.00 -0.41 C ATOM 82 1HD2 LEU 4 -9.400 -2.396 13.681 1.00 0.10 H ATOM 83 2HD2 LEU 4 -9.312 -2.096 15.429 1.00 0.10 H ATOM 84 3HD2 LEU 4 -7.835 -2.064 14.427 1.00 0.10 H ATOM 85 N LYS 5 -5.270 -6.403 15.289 1.00 -0.35 N ATOM 86 H LYS 5 -4.777 -5.923 16.027 1.00 0.28 H ATOM 87 CA LYS 5 -4.505 -7.127 14.265 1.00 -0.24 C ATOM 88 HA LYS 5 -4.850 -6.787 13.286 1.00 0.14 H ATOM 89 C LYS 5 -4.711 -8.644 14.293 1.00 0.73 C ATOM 90 O LYS 5 -4.368 -9.337 13.332 1.00 -0.59 O ATOM 91 CB LYS 5 -3.012 -6.799 14.385 1.00 -0.01 C ATOM 92 1HB LYS 5 -2.501 -7.220 13.519 1.00 0.04 H ATOM 93 2HB LYS 5 -2.896 -5.715 14.352 1.00 0.04 H ATOM 94 CG LYS 5 -2.332 -7.325 15.649 1.00 0.02 C ATOM 95 1HG LYS 5 -2.831 -6.921 16.527 1.00 0.01 H ATOM 96 2HG LYS 5 -2.397 -8.413 15.670 1.00 0.01 H ATOM 97 CD LYS 5 -0.865 -6.920 15.676 1.00 -0.05 C ATOM 98 1HD LYS 5 -0.381 -7.282 14.768 1.00 0.06 H ATOM 99 2HD LYS 5 -0.795 -5.832 15.706 1.00 0.06 H ATOM 100 CE LYS 5 -0.155 -7.507 16.891 1.00 -0.01 C ATOM 101 1HE LYS 5 -0.643 -7.141 17.798 1.00 0.11 H ATOM 102 2HE LYS 5 -0.243 -8.595 16.863 1.00 0.11 H ATOM 103 NZ LYS 5 1.303 -7.125 16.913 1.00 -0.38 N ATOM 104 1HZ LYS 5 1.753 -7.526 17.725 1.00 0.17 H ATOM 105 2HZ LYS 5 1.761 -7.470 16.080 1.00 0.17 H ATOM 106 3HZ LYS 5 1.395 -6.118 16.945 1.00 0.17 H ATOM 107 N TRP 6 -5.277 -9.156 15.378 1.00 -0.42 N ATOM 108 H TRP 6 -5.492 -8.552 16.162 1.00 0.27 H ATOM 109 CA TRP 6 -5.661 -10.560 15.467 1.00 -0.03 C ATOM 110 HA TRP 6 -5.276 -11.083 14.599 1.00 0.11 H ATOM 111 C TRP 6 -7.175 -10.740 15.463 1.00 0.60 C ATOM 112 O TRP 6 -7.676 -11.733 14.952 1.00 -0.57 O ATOM 113 CB TRP 6 -5.048 -11.210 16.703 1.00 -0.00 C ATOM 114 1HB TRP 6 -4.084 -10.745 16.907 1.00 0.03 H ATOM 115 2HB TRP 6 -5.703 -11.066 17.562 1.00 0.03 H ATOM 116 CG TRP 6 -4.831 -12.666 16.459 1.00 -0.14 C ATOM 117 CD1 TRP 6 -5.701 -13.683 16.701 1.00 -0.16 C ATOM 118 HD1 TRP 6 -6.679 -13.550 17.149 1.00 0.21 H ATOM 119 CD2 TRP 6 -3.678 -13.282 15.859 1.00 0.12 C ATOM 120 NE1 TRP 6 -5.192 -14.885 16.293 1.00 -0.34 N ATOM 121 HE1 TRP 6 -5.669 -15.770 16.393 1.00 0.34 H ATOM 122 CE2 TRP 6 -3.958 -14.674 15.741 1.00 0.14 C ATOM 123 CE3 TRP 6 -2.447 -12.793 15.372 1.00 -0.24 C ATOM 124 HE3 TRP 6 -2.205 -11.746 15.460 1.00 0.17 H ATOM 125 CZ2 TRP 6 -3.057 -15.576 15.137 1.00 -0.26 C ATOM 126 HZ2 TRP 6 -3.293 -16.627 15.062 1.00 0.16 H ATOM 127 CZ3 TRP 6 -1.533 -13.698 14.770 1.00 -0.20 C ATOM 128 HZ3 TRP 6 -0.582 -13.341 14.403 1.00 0.14 H ATOM 129 CH2 TRP 6 -1.856 -15.083 14.658 1.00 -0.11 C ATOM 130 HH2 TRP 6 -1.146 -15.761 14.204 1.00 0.14 H ATOM 131 N LEU 7 -7.912 -9.757 15.967 1.00 -0.42 N ATOM 132 H LEU 7 -7.466 -8.966 16.410 1.00 0.27 H ATOM 133 CA LEU 7 -9.375 -9.814 15.902 1.00 -0.05 C ATOM 134 HA LEU 7 -9.717 -10.753 16.339 1.00 0.09 H ATOM 135 C LEU 7 -9.832 -9.785 14.453 1.00 0.60 C ATOM 136 O LEU 7 -10.749 -10.501 14.087 1.00 -0.57 O ATOM 137 CB LEU 7 -10.034 -8.642 16.634 1.00 -0.11 C ATOM 138 1HB LEU 7 -9.673 -7.726 16.177 1.00 0.05 H ATOM 139 2HB LEU 7 -11.105 -8.699 16.440 1.00 0.05 H ATOM 140 CG LEU 7 -9.847 -8.528 18.152 1.00 0.35 C ATOM 141 HG LEU 7 -8.783 -8.512 18.366 1.00 -0.04 H ATOM 142 CD1 LEU 7 -10.450 -7.214 18.656 1.00 -0.41 C ATOM 143 1HD1 LEU 7 -9.976 -6.375 18.153 1.00 0.10 H ATOM 144 2HD1 LEU 7 -11.523 -7.200 18.453 1.00 0.10 H ATOM 145 3HD1 LEU 7 -10.287 -7.130 19.730 1.00 0.10 H ATOM 146 CD2 LEU 7 -10.473 -9.704 18.901 1.00 -0.41 C ATOM 147 1HD2 LEU 7 -9.975 -10.632 18.619 1.00 0.10 H ATOM 148 2HD2 LEU 7 -10.354 -9.569 19.976 1.00 0.10 H ATOM 149 3HD2 LEU 7 -11.535 -9.783 18.664 1.00 0.10 H ATOM 150 N LYS 8 -9.159 -9.012 13.608 1.00 -0.35 N ATOM 151 H LYS 8 -8.390 -8.450 13.964 1.00 0.28 H ATOM 152 CA LYS 8 -9.479 -8.910 12.177 1.00 -0.24 C ATOM 153 HA LYS 8 -10.566 -8.901 12.088 1.00 0.14 H ATOM 154 C LYS 8 -8.994 -10.123 11.363 1.00 0.73 C ATOM 155 O LYS 8 -8.430 -10.017 10.275 1.00 -0.59 O ATOM 156 CB LYS 8 -8.938 -7.573 11.636 1.00 -0.01 C ATOM 157 1HB LYS 8 -9.109 -6.807 12.392 1.00 0.04 H ATOM 158 2HB LYS 8 -7.861 -7.668 11.497 1.00 0.04 H ATOM 159 CG LYS 8 -9.565 -7.077 10.325 1.00 0.02 C ATOM 160 1HG LYS 8 -8.986 -6.235 9.946 1.00 0.01 H ATOM 161 2HG LYS 8 -9.519 -7.879 9.591 1.00 0.01 H ATOM 162 CD LYS 8 -11.020 -6.641 10.471 1.00 -0.05 C ATOM 163 1HD LYS 8 -11.567 -7.382 11.047 1.00 0.06 H ATOM 164 2HD LYS 8 -11.075 -5.685 10.990 1.00 0.06 H ATOM 165 CE LYS 8 -11.660 -6.545 9.093 1.00 -0.01 C ATOM 166 1HE LYS 8 -11.192 -5.736 8.530 1.00 0.11 H ATOM 167 2HE LYS 8 -11.486 -7.489 8.570 1.00 0.11 H ATOM 168 NZ LYS 8 -13.136 -6.330 9.186 1.00 -0.38 N ATOM 169 1HZ LYS 8 -13.346 -5.516 9.739 1.00 0.17 H ATOM 170 2HZ LYS 8 -13.536 -6.239 8.265 1.00 0.17 H ATOM 171 3HZ LYS 8 -13.563 -7.149 9.629 1.00 0.17 H ATOM 172 N LYS 9 -9.168 -11.296 11.952 1.00 -0.35 N ATOM 173 H LYS 9 -9.477 -11.291 12.916 1.00 0.28 H ATOM 174 CA LYS 9 -9.013 -12.589 11.287 1.00 -0.24 C ATOM 175 HA LYS 9 -8.840 -12.431 10.221 1.00 0.14 H ATOM 176 C LYS 9 -10.301 -13.392 11.452 1.00 0.73 C ATOM 177 O LYS 9 -10.443 -14.465 10.882 1.00 -0.59 O ATOM 178 CB LYS 9 -7.828 -13.355 11.880 1.00 -0.01 C ATOM 179 1HB LYS 9 -8.034 -13.580 12.927 1.00 0.04 H ATOM 180 2HB LYS 9 -7.717 -14.294 11.337 1.00 0.04 H ATOM 181 CG LYS 9 -6.528 -12.571 11.793 1.00 0.02 C ATOM 182 1HG LYS 9 -6.412 -12.210 10.772 1.00 0.01 H ATOM 183 2HG LYS 9 -6.580 -11.716 12.466 1.00 0.01 H ATOM 184 CD LYS 9 -5.319 -13.413 12.160 1.00 -0.05 C ATOM 185 1HD LYS 9 -5.494 -13.904 13.119 1.00 0.06 H ATOM 186 2HD LYS 9 -5.173 -14.174 11.393 1.00 0.06 H ATOM 187 CE LYS 9 -4.068 -12.547 12.270 1.00 -0.01 C ATOM 188 1HE LYS 9 -4.155 -11.936 13.168 1.00 0.11 H ATOM 189 2HE LYS 9 -3.199 -13.197 12.389 1.00 0.11 H ATOM 190 NZ LYS 9 -3.864 -11.628 11.098 1.00 -0.38 N ATOM 191 1HZ LYS 9 -4.649 -10.991 11.032 1.00 0.17 H ATOM 192 2HZ LYS 9 -3.023 -11.085 11.231 1.00 0.17 H ATOM 193 3HZ LYS 9 -3.796 -12.162 10.244 1.00 0.17 H ATOM 194 N LEU 10 -11.212 -12.866 12.261 1.00 -0.42 N ATOM 195 H LEU 10 -11.026 -11.990 12.729 1.00 0.27 H ATOM 196 CA LEU 10 -12.499 -13.495 12.562 1.00 -0.05 C ATOM 197 HA LEU 10 -12.753 -14.204 11.774 1.00 0.09 H ATOM 198 C LEU 10 -13.592 -12.421 12.593 1.00 0.60 C ATOM 199 O LEU 10 -14.702 -12.641 13.072 1.00 -0.57 O ATOM 200 CB LEU 10 -12.393 -14.267 13.891 1.00 -0.11 C ATOM 201 1HB LEU 10 -13.375 -14.688 14.109 1.00 0.05 H ATOM 202 2HB LEU 10 -11.733 -15.110 13.685 1.00 0.05 H ATOM 203 CG LEU 10 -11.863 -13.616 15.186 1.00 0.35 C ATOM 204 HG LEU 10 -10.907 -13.142 14.969 1.00 -0.04 H ATOM 205 CD1 LEU 10 -12.783 -12.571 15.819 1.00 -0.41 C ATOM 206 1HD1 LEU 10 -12.891 -11.726 15.140 1.00 0.10 H ATOM 207 2HD1 LEU 10 -13.769 -13.000 16.001 1.00 0.10 H ATOM 208 3HD1 LEU 10 -12.357 -12.210 16.753 1.00 0.10 H ATOM 209 CD2 LEU 10 -11.604 -14.721 16.217 1.00 -0.41 C ATOM 210 1HD2 LEU 10 -11.184 -14.286 17.123 1.00 0.10 H ATOM 211 2HD2 LEU 10 -12.537 -15.233 16.460 1.00 0.10 H ATOM 212 3HD2 LEU 10 -10.891 -15.440 15.814 1.00 0.10 H ATOM 213 N LEU 11 -13.231 -11.246 12.095 1.00 -0.42 N ATOM 214 H LEU 11 -12.346 -11.147 11.617 1.00 0.27 H ATOM 215 CA LEU 11 -14.048 -10.038 12.110 1.00 -0.05 C ATOM 216 HA LEU 11 -15.113 -10.270 12.098 1.00 0.09 H ATOM 217 C LEU 11 -13.632 -9.365 10.820 1.00 0.60 C ATOM 218 O LEU 11 -14.385 -8.573 10.219 1.00 -0.57 O ATOM 219 OXT LEU 11 -12.461 -9.622 10.459 1.00 -0.57 O ATOM 220 CB LEU 11 -13.667 -9.167 13.317 1.00 -0.11 C ATOM 221 1HB LEU 11 -13.870 -9.745 14.218 1.00 0.05 H ATOM 222 2HB LEU 11 -12.595 -9.009 13.262 1.00 0.05 H ATOM 223 CG LEU 11 -14.306 -7.785 13.484 1.00 0.35 C ATOM 224 HG LEU 11 -14.090 -7.187 12.599 1.00 -0.04 H ATOM 225 CD1 LEU 11 -15.815 -7.870 13.658 1.00 -0.41 C ATOM 226 1HD1 LEU 11 -16.259 -8.284 12.751 1.00 0.10 H ATOM 227 2HD1 LEU 11 -16.061 -8.517 14.501 1.00 0.10 H ATOM 228 3HD1 LEU 11 -16.228 -6.877 13.825 1.00 0.10 H ATOM 229 CD2 LEU 11 -13.670 -7.097 14.689 1.00 -0.41 C ATOM 230 1HD2 LEU 11 -13.864 -7.676 15.593 1.00 0.10 H ATOM 231 2HD2 LEU 11 -12.595 -7.012 14.537 1.00 0.10 H ATOM 232 3HD2 LEU 11 -14.092 -6.099 14.802 1.00 0.10 H TER 233 LEU 11 END
SEQUENCE	KKLLKWLKKLL
HELICITY	90.90	INSTAB. INDEX	-10.56	FLEXIBILITY	6.82
a HYD. MOM.	68.88	b HYD. MOM.	26.80	c HYD. MOM	5.72
a MEAN HYD. MOM.	6.26	b MEAN HYD. MOM.	2.44	c MEAN HYD. MOM.	0.52
CHARGE pH5	5.00	CHARGE pH7	5.00	CHARGE pH9	4.68
Δ CHARGE pH5-pH9	0.32	ISOELECTRIC POINT	10.60	BOMAN INDEX	0.07
ΔG	6	CPP	0,60	MLP	-14,77
MOLECULAR VOLUME		POLARITY
MIC E. coli	8	MIC P. aeruginosa	15	MIC S. typhimurium	15
MIC S. aureus	4	MIC M. luteus	4	MIC B. subtilis	4
MIC C. albicans		OTHER
MIC OTHER gram+	Staphilococcus epidermis = 3.82
MIC OTHER gram-	S.disentariae =3.82; K.pneumoniae =3.82
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2009
TITLE PAPER	De novo generation of antimicrobial LK peptides with a single tryptophan at the critical amphipathic interface