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ID	288	NAME	Grammistin Pp 2b   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\FIGGIISFIKKLF.pdb REMARK YASARA Written on: Wed May 14 16:30:51 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 227 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 PHE ILE GLY GLY ILE ILE SER PHE ILE LYS LYS LEU PHE ATOM 1 N PHE 1 -18.336 -14.976 24.699 1.00 -0.42 N ATOM 2 1H PHE 1 -19.193 -14.579 25.061 1.00 -0.42 H ATOM 3 2H PHE 1 -18.546 -15.844 24.227 1.00 -0.42 H ATOM 4 3H PHE 1 -17.701 -15.149 25.466 1.00 0.27 H ATOM 5 CA PHE 1 -17.714 -14.020 23.741 1.00 -0.00 C ATOM 6 HA PHE 1 -18.437 -13.812 22.952 1.00 0.10 H ATOM 7 C PHE 1 -16.460 -14.601 23.087 1.00 0.60 C ATOM 8 O PHE 1 -16.064 -14.117 22.040 1.00 -0.57 O ATOM 9 CB PHE 1 -17.381 -12.693 24.436 1.00 -0.03 C ATOM 10 1HB PHE 1 -17.157 -11.951 23.670 1.00 0.03 H ATOM 11 2HB PHE 1 -18.257 -12.355 24.990 1.00 0.03 H ATOM 12 CG PHE 1 -16.204 -12.772 25.374 1.00 0.01 C ATOM 13 CD1 PHE 1 -14.918 -12.429 24.917 1.00 -0.13 C ATOM 14 HD1 PHE 1 -14.779 -12.093 23.898 1.00 0.13 H ATOM 15 CD2 PHE 1 -16.370 -13.175 26.713 1.00 -0.13 C ATOM 16 HD2 PHE 1 -17.353 -13.405 27.098 1.00 0.13 H ATOM 17 CE1 PHE 1 -13.797 -12.505 25.778 1.00 -0.17 C ATOM 18 HE1 PHE 1 -12.815 -12.230 25.418 1.00 0.14 H ATOM 19 CE2 PHE 1 -15.255 -13.264 27.584 1.00 -0.17 C ATOM 20 HE2 PHE 1 -15.389 -13.575 28.612 1.00 0.14 H ATOM 21 CZ PHE 1 -13.966 -12.929 27.114 1.00 -0.11 C ATOM 22 HZ PHE 1 -13.113 -12.986 27.778 1.00 0.13 H ATOM 23 N ILE 2 -15.835 -15.635 23.650 1.00 -0.42 N ATOM 24 H ILE 2 -16.176 -16.058 24.495 1.00 0.27 H ATOM 25 CA ILE 2 -14.570 -16.196 23.146 1.00 -0.06 C ATOM 26 HA ILE 2 -13.897 -15.364 22.951 1.00 0.09 H ATOM 27 C ILE 2 -14.619 -17.015 21.836 1.00 0.60 C ATOM 28 O ILE 2 -13.840 -17.935 21.631 1.00 -0.57 O ATOM 29 CB ILE 2 -13.924 -17.062 24.278 1.00 0.13 C ATOM 30 HB ILE 2 -12.981 -17.470 23.912 1.00 0.02 H ATOM 31 CG1 ILE 2 -14.851 -18.231 24.681 1.00 -0.04 C ATOM 32 1HG1 ILE 2 -15.717 -17.836 25.211 1.00 0.02 H ATOM 33 2HG1 ILE 2 -15.207 -18.726 23.778 1.00 0.02 H ATOM 34 CG2 ILE 2 -13.604 -16.173 25.507 1.00 -0.32 C ATOM 35 1HG2 ILE 2 -14.508 -15.845 26.016 1.00 0.09 H ATOM 36 2HG2 ILE 2 -12.991 -16.735 26.216 1.00 0.09 H ATOM 37 3HG2 ILE 2 -13.029 -15.300 25.197 1.00 0.09 H ATOM 38 CD1 ILE 2 -14.199 -19.301 25.565 1.00 -0.07 C ATOM 39 1HD1 ILE 2 -14.904 -20.117 25.727 1.00 0.02 H ATOM 40 2HD1 ILE 2 -13.310 -19.698 25.071 1.00 0.02 H ATOM 41 3HD1 ILE 2 -13.919 -18.882 26.531 1.00 0.02 H ATOM 42 N GLY 3 -15.530 -16.676 20.935 1.00 -0.42 N ATOM 43 H GLY 3 -16.072 -15.835 21.082 1.00 0.27 H ATOM 44 CA GLY 3 -15.758 -17.447 19.719 1.00 -0.03 C ATOM 45 1HA GLY 3 -15.749 -18.509 19.969 1.00 0.07 H ATOM 46 2HA GLY 3 -16.752 -17.206 19.343 1.00 0.07 H ATOM 47 C GLY 3 -14.774 -17.227 18.585 1.00 0.60 C ATOM 48 O GLY 3 -15.187 -16.882 17.487 1.00 -0.57 O ATOM 49 N GLY 4 -13.481 -17.361 18.846 1.00 -0.42 N ATOM 50 H GLY 4 -13.204 -17.629 19.789 1.00 0.27 H ATOM 51 CA GLY 4 -12.447 -17.203 17.827 1.00 -0.03 C ATOM 52 1HA GLY 4 -11.537 -17.688 18.180 1.00 0.07 H ATOM 53 2HA GLY 4 -12.773 -17.731 16.930 1.00 0.07 H ATOM 54 C GLY 4 -12.098 -15.783 17.416 1.00 0.60 C ATOM 55 O GLY 4 -10.926 -15.428 17.309 1.00 -0.57 O ATOM 56 N ILE 5 -13.111 -14.944 17.250 1.00 -0.42 N ATOM 57 H ILE 5 -14.053 -15.308 17.373 1.00 0.27 H ATOM 58 CA ILE 5 -12.964 -13.545 16.833 1.00 -0.06 C ATOM 59 HA ILE 5 -12.425 -13.532 15.885 1.00 0.09 H ATOM 60 C ILE 5 -12.151 -12.684 17.799 1.00 0.60 C ATOM 61 O ILE 5 -11.605 -11.651 17.422 1.00 -0.57 O ATOM 62 CB ILE 5 -14.363 -12.900 16.597 1.00 0.13 C ATOM 63 HB ILE 5 -14.208 -11.882 16.238 1.00 0.02 H ATOM 64 CG1 ILE 5 -15.178 -12.838 17.910 1.00 -0.04 C ATOM 65 1HG1 ILE 5 -15.422 -13.854 18.224 1.00 0.02 H ATOM 66 2HG1 ILE 5 -14.566 -12.383 18.686 1.00 0.02 H ATOM 67 CG2 ILE 5 -15.124 -13.688 15.498 1.00 -0.32 C ATOM 68 1HG2 ILE 5 -16.015 -13.136 15.194 1.00 0.09 H ATOM 69 2HG2 ILE 5 -14.489 -13.810 14.619 1.00 0.09 H ATOM 70 3HG2 ILE 5 -15.429 -14.674 15.857 1.00 0.09 H ATOM 71 CD1 ILE 5 -16.482 -12.036 17.836 1.00 -0.07 C ATOM 72 1HD1 ILE 5 -16.927 -11.979 18.829 1.00 0.02 H ATOM 73 2HD1 ILE 5 -16.276 -11.024 17.481 1.00 0.02 H ATOM 74 3HD1 ILE 5 -17.188 -12.520 17.160 1.00 0.02 H ATOM 75 N ILE 6 -11.976 -13.160 19.023 1.00 -0.42 N ATOM 76 H ILE 6 -12.436 -14.015 19.283 1.00 0.27 H ATOM 77 CA ILE 6 -11.113 -12.499 19.998 1.00 -0.06 C ATOM 78 HA ILE 6 -11.440 -11.465 20.095 1.00 0.09 H ATOM 79 C ILE 6 -9.650 -12.458 19.551 1.00 0.60 C ATOM 80 O ILE 6 -8.883 -11.629 20.028 1.00 -0.57 O ATOM 81 CB ILE 6 -11.231 -13.167 21.395 1.00 0.13 C ATOM 82 HB ILE 6 -10.557 -12.644 22.073 1.00 0.02 H ATOM 83 CG1 ILE 6 -10.821 -14.655 21.341 1.00 -0.04 C ATOM 84 1HG1 ILE 6 -11.584 -15.215 20.799 1.00 0.02 H ATOM 85 2HG1 ILE 6 -9.885 -14.747 20.794 1.00 0.02 H ATOM 86 CG2 ILE 6 -12.675 -12.995 21.926 1.00 -0.32 C ATOM 87 1HG2 ILE 6 -12.957 -11.940 21.889 1.00 0.09 H ATOM 88 2HG2 ILE 6 -13.385 -13.571 21.331 1.00 0.09 H ATOM 89 3HG2 ILE 6 -12.728 -13.323 22.963 1.00 0.09 H ATOM 90 CD1 ILE 6 -10.612 -15.322 22.703 1.00 -0.07 C ATOM 91 1HD1 ILE 6 -9.830 -14.799 23.256 1.00 0.02 H ATOM 92 2HD1 ILE 6 -11.533 -15.310 23.279 1.00 0.02 H ATOM 93 3HD1 ILE 6 -10.305 -16.358 22.552 1.00 0.02 H ATOM 94 N SER 7 -9.272 -13.286 18.585 1.00 -0.42 N ATOM 95 H SER 7 -9.934 -13.957 18.205 1.00 0.27 H ATOM 96 CA SER 7 -7.923 -13.256 18.026 1.00 -0.03 C ATOM 97 HA SER 7 -7.203 -13.365 18.836 1.00 0.08 H ATOM 98 C SER 7 -7.649 -11.944 17.296 1.00 0.60 C ATOM 99 O SER 7 -6.524 -11.463 17.258 1.00 -0.57 O ATOM 100 CB SER 7 -7.745 -14.421 17.056 1.00 0.21 C ATOM 101 1HB SER 7 -8.367 -14.257 16.175 1.00 0.04 H ATOM 102 2HB SER 7 -6.699 -14.482 16.751 1.00 0.04 H ATOM 103 OG SER 7 -8.141 -15.629 17.682 1.00 -0.65 O ATOM 104 HG SER 7 -9.076 -15.787 17.479 1.00 0.43 H ATOM 105 N PHE 8 -8.690 -11.311 16.771 1.00 -0.42 N ATOM 106 H PHE 8 -9.625 -11.702 16.863 1.00 0.27 H ATOM 107 CA PHE 8 -8.536 -10.038 16.070 1.00 -0.00 C ATOM 108 HA PHE 8 -7.762 -10.137 15.309 1.00 0.10 H ATOM 109 C PHE 8 -8.124 -8.930 17.036 1.00 0.60 C ATOM 110 O PHE 8 -7.492 -7.952 16.650 1.00 -0.57 O ATOM 111 CB PHE 8 -9.855 -9.665 15.387 1.00 -0.03 C ATOM 112 1HB PHE 8 -10.183 -10.510 14.782 1.00 0.03 H ATOM 113 2HB PHE 8 -10.609 -9.478 16.152 1.00 0.03 H ATOM 114 CG PHE 8 -9.759 -8.451 14.500 1.00 0.01 C ATOM 115 CD1 PHE 8 -9.267 -8.566 13.188 1.00 -0.13 C ATOM 116 HD1 PHE 8 -8.955 -9.531 12.813 1.00 0.13 H ATOM 117 CD2 PHE 8 -10.171 -7.189 14.969 1.00 -0.13 C ATOM 118 HD2 PHE 8 -10.559 -7.088 15.974 1.00 0.13 H ATOM 119 CE1 PHE 8 -9.186 -7.431 12.339 1.00 -0.17 C ATOM 120 HE1 PHE 8 -8.819 -7.535 11.327 1.00 0.14 H ATOM 121 CE2 PHE 8 -10.097 -6.044 14.134 1.00 -0.17 C ATOM 122 HE2 PHE 8 -10.429 -5.083 14.503 1.00 0.14 H ATOM 123 CZ PHE 8 -9.607 -6.167 12.814 1.00 -0.11 C ATOM 124 HZ PHE 8 -9.568 -5.302 12.165 1.00 0.13 H ATOM 125 N ILE 9 -8.458 -9.090 18.307 1.00 -0.42 N ATOM 126 H ILE 9 -8.944 -9.932 18.596 1.00 0.27 H ATOM 127 CA ILE 9 -8.160 -8.080 19.321 1.00 -0.06 C ATOM 128 HA ILE 9 -8.413 -7.099 18.920 1.00 0.09 H ATOM 129 C ILE 9 -6.656 -8.090 19.640 1.00 0.60 C ATOM 130 O ILE 9 -6.096 -7.067 20.034 1.00 -0.57 O ATOM 131 CB ILE 9 -9.029 -8.323 20.605 1.00 0.13 C ATOM 132 HB ILE 9 -8.748 -9.280 21.036 1.00 0.02 H ATOM 133 CG1 ILE 9 -10.529 -8.384 20.232 1.00 -0.04 C ATOM 134 1HG1 ILE 9 -10.837 -7.402 19.873 1.00 0.02 H ATOM 135 2HG1 ILE 9 -10.674 -9.096 19.422 1.00 0.02 H ATOM 136 CG2 ILE 9 -8.793 -7.224 21.666 1.00 -0.32 C ATOM 137 1HG2 ILE 9 -7.743 -7.213 21.964 1.00 0.09 H ATOM 138 2HG2 ILE 9 -9.054 -6.243 21.265 1.00 0.09 H ATOM 139 3HG2 ILE 9 -9.381 -7.414 22.563 1.00 0.09 H ATOM 140 CD1 ILE 9 -11.480 -8.808 21.365 1.00 -0.07 C ATOM 141 1HD1 ILE 9 -12.479 -8.960 20.955 1.00 0.02 H ATOM 142 2HD1 ILE 9 -11.133 -9.738 21.815 1.00 0.02 H ATOM 143 3HD1 ILE 9 -11.533 -8.030 22.127 1.00 0.02 H ATOM 144 N LYS 10 -5.984 -9.213 19.393 1.00 -0.35 N ATOM 145 H LYS 10 -6.444 -9.951 18.872 1.00 0.28 H ATOM 146 CA LYS 10 -4.619 -9.487 19.887 1.00 -0.24 C ATOM 147 HA LYS 10 -4.593 -9.163 20.926 1.00 0.14 H ATOM 148 C LYS 10 -3.438 -8.769 19.222 1.00 0.73 C ATOM 149 O LYS 10 -2.360 -9.325 19.071 1.00 -0.59 O ATOM 150 CB LYS 10 -4.351 -11.003 19.872 1.00 -0.01 C ATOM 151 1HB LYS 10 -4.336 -11.339 18.836 1.00 0.04 H ATOM 152 2HB LYS 10 -3.365 -11.191 20.298 1.00 0.04 H ATOM 153 CG LYS 10 -5.349 -11.871 20.645 1.00 0.02 C ATOM 154 1HG LYS 10 -6.345 -11.718 20.243 1.00 0.01 H ATOM 155 2HG LYS 10 -5.082 -12.917 20.493 1.00 0.01 H ATOM 156 CD LYS 10 -5.365 -11.592 22.148 1.00 -0.05 C ATOM 157 1HD LYS 10 -5.205 -12.526 22.685 1.00 0.06 H ATOM 158 2HD LYS 10 -4.559 -10.902 22.401 1.00 0.06 H ATOM 159 CE LYS 10 -6.696 -10.989 22.577 1.00 -0.01 C ATOM 160 1HE LYS 10 -6.887 -10.101 21.971 1.00 0.11 H ATOM 161 2HE LYS 10 -7.496 -11.713 22.410 1.00 0.11 H ATOM 162 NZ LYS 10 -6.657 -10.581 24.014 1.00 -0.38 N ATOM 163 1HZ LYS 10 -5.999 -9.804 24.128 1.00 0.17 H ATOM 164 2HZ LYS 10 -7.561 -10.249 24.312 1.00 0.17 H ATOM 165 3HZ LYS 10 -6.357 -11.345 24.596 1.00 0.17 H ATOM 166 N LYS 11 -3.628 -7.506 18.880 1.00 -0.35 N ATOM 167 H LYS 11 -4.571 -7.134 18.948 1.00 0.28 H ATOM 168 CA LYS 11 -2.525 -6.583 18.589 1.00 -0.24 C ATOM 169 HA LYS 11 -1.608 -7.025 18.984 1.00 0.14 H ATOM 170 C LYS 11 -2.755 -5.284 19.356 1.00 0.73 C ATOM 171 O LYS 11 -2.192 -4.245 19.031 1.00 -0.59 O ATOM 172 CB LYS 11 -2.306 -6.343 17.083 1.00 -0.01 C ATOM 173 1HB LYS 11 -1.378 -5.779 16.990 1.00 0.04 H ATOM 174 2HB LYS 11 -2.147 -7.305 16.595 1.00 0.04 H ATOM 175 CG LYS 11 -3.379 -5.565 16.300 1.00 0.02 C ATOM 176 1HG LYS 11 -3.715 -4.710 16.885 1.00 0.01 H ATOM 177 2HG LYS 11 -2.911 -5.187 15.391 1.00 0.01 H ATOM 178 CD LYS 11 -4.583 -6.394 15.878 1.00 -0.05 C ATOM 179 1HD LYS 11 -4.236 -7.273 15.334 1.00 0.06 H ATOM 180 2HD LYS 11 -5.139 -6.712 16.759 1.00 0.06 H ATOM 181 CE LYS 11 -5.491 -5.563 14.977 1.00 -0.01 C ATOM 182 1HE LYS 11 -5.861 -4.706 15.545 1.00 0.11 H ATOM 183 2HE LYS 11 -4.912 -5.198 14.126 1.00 0.11 H ATOM 184 NZ LYS 11 -6.646 -6.373 14.479 1.00 -0.38 N ATOM 185 1HZ LYS 11 -7.130 -6.793 15.270 1.00 0.17 H ATOM 186 2HZ LYS 11 -7.296 -5.793 13.968 1.00 0.17 H ATOM 187 3HZ LYS 11 -6.316 -7.116 13.881 1.00 0.17 H ATOM 188 N LEU 12 -3.648 -5.353 20.335 1.00 -0.42 N ATOM 189 H LEU 12 -4.074 -6.238 20.564 1.00 0.27 H ATOM 190 CA LEU 12 -4.042 -4.185 21.122 1.00 -0.05 C ATOM 191 HA LEU 12 -3.229 -3.459 21.106 1.00 0.09 H ATOM 192 C LEU 12 -4.320 -4.543 22.580 1.00 0.60 C ATOM 193 O LEU 12 -3.791 -3.897 23.479 1.00 -0.57 O ATOM 194 CB LEU 12 -5.291 -3.556 20.491 1.00 -0.11 C ATOM 195 1HB LEU 12 -5.077 -3.375 19.439 1.00 0.05 H ATOM 196 2HB LEU 12 -6.099 -4.285 20.545 1.00 0.05 H ATOM 197 CG LEU 12 -5.802 -2.243 21.102 1.00 0.35 C ATOM 198 HG LEU 12 -6.031 -2.415 22.150 1.00 -0.04 H ATOM 199 CD1 LEU 12 -4.788 -1.103 21.016 1.00 -0.41 C ATOM 200 1HD1 LEU 12 -4.473 -0.951 19.983 1.00 0.10 H ATOM 201 2HD1 LEU 12 -5.231 -0.186 21.404 1.00 0.10 H ATOM 202 3HD1 LEU 12 -3.917 -1.344 21.628 1.00 0.10 H ATOM 203 CD2 LEU 12 -7.091 -1.837 20.388 1.00 -0.41 C ATOM 204 1HD2 LEU 12 -7.495 -0.938 20.856 1.00 0.10 H ATOM 205 2HD2 LEU 12 -6.895 -1.638 19.334 1.00 0.10 H ATOM 206 3HD2 LEU 12 -7.829 -2.633 20.482 1.00 0.10 H ATOM 207 N PHE 13 -5.113 -5.585 22.806 1.00 -0.42 N ATOM 208 H PHE 13 -5.508 -6.111 22.038 1.00 0.27 H ATOM 209 CA PHE 13 -5.403 -6.087 24.150 1.00 -0.00 C ATOM 210 HA PHE 13 -4.644 -5.740 24.851 1.00 0.10 H ATOM 211 C PHE 13 -5.355 -7.600 24.045 1.00 0.60 C ATOM 212 O PHE 13 -5.420 -8.320 25.060 1.00 -0.57 O ATOM 213 OXT PHE 13 -5.356 -8.063 22.885 1.00 -0.57 O ATOM 214 CB PHE 13 -6.797 -5.674 24.642 1.00 -0.03 C ATOM 215 1HB PHE 13 -7.542 -6.197 24.050 1.00 0.03 H ATOM 216 2HB PHE 13 -6.905 -5.995 25.679 1.00 0.03 H ATOM 217 CG PHE 13 -7.077 -4.197 24.559 1.00 0.01 C ATOM 218 CD1 PHE 13 -6.307 -3.273 25.288 1.00 -0.13 C ATOM 219 HD1 PHE 13 -5.482 -3.621 25.893 1.00 0.13 H ATOM 220 CD2 PHE 13 -8.141 -3.725 23.767 1.00 -0.13 C ATOM 221 HD2 PHE 13 -8.738 -4.423 23.201 1.00 0.13 H ATOM 222 CE1 PHE 13 -6.588 -1.885 25.226 1.00 -0.17 C ATOM 223 HE1 PHE 13 -5.974 -1.186 25.775 1.00 0.14 H ATOM 224 CE2 PHE 13 -8.448 -2.342 23.709 1.00 -0.17 C ATOM 225 HE2 PHE 13 -9.274 -1.994 23.107 1.00 0.14 H ATOM 226 CZ PHE 13 -7.664 -1.419 24.438 1.00 -0.11 C ATOM 227 HZ PHE 13 -7.883 -0.362 24.389 1.00 0.13 H TER 228 PHE 13 END
SEQUENCE	FIGGIISFIKKLF
HELICITY	92.30	INSTAB. INDEX	-0.87	FLEXIBILITY	11.68
a HYD. MOM.	63.67	b HYD. MOM.	25.16	c HYD. MOM	4.63
a MEAN HYD. MOM.	4.90	b MEAN HYD. MOM.	1.94	c MEAN HYD. MOM.	0.36
CHARGE pH5	2.00	CHARGE pH7	2.00	CHARGE pH9	1.77
Δ CHARGE pH5-pH9	0.23	ISOELECTRIC POINT	10.00	BOMAN INDEX	-1.61
ΔG	-2,50	CPP	-0,20	MLP	-2,80
MOLECULAR VOLUME		POLARITY
MIC E. coli	13	MIC P. aeruginosa		MIC S. typhimurium	200
MIC S. aureus	0,82	MIC M. luteus		MIC B. subtilis	2
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-	Aeromonas salmonicida =200; Photobacterium damselae subsp.piscicida =6.41; Shewanella putrefaciens =3.21; Vibrio anguillarum=6.41; Vibrio parahemoliticus =12.82
PHYLUM	Chordata	CLASS	Actinopterygii	ORDER	Perciformes
FAMILY	Serranidae	GENUS	Pogonoperca	SPECIES	Pogonoperca punctata
DATE	2005
TITLE PAPER	Further isolation and characterization of grammistins from the skin secretion of the soapfish grammistes sexlineatus.