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ID	356	NAME	Anticancer peptide A4   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\GLFDIVKKLVSDF.pdb REMARK YASARA Written on: Wed May 14 16:11:09 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 GLY LEU PHE ASP ILE VAL LYS LYS LEU VAL SER ASP PHE ATOM 1 N GLY 1 -17.123 -12.710 23.883 1.00 -0.42 N ATOM 2 1H GLY 1 -16.524 -13.257 23.277 1.00 -0.42 H ATOM 3 2H GLY 1 -17.928 -13.260 24.143 1.00 -0.42 H ATOM 4 3H GLY 1 -17.422 -11.885 23.383 1.00 0.27 H ATOM 5 CA GLY 1 -16.367 -12.312 25.100 1.00 -0.03 C ATOM 6 1HA GLY 1 -17.010 -11.711 25.741 1.00 0.07 H ATOM 7 2HA GLY 1 -16.061 -13.211 25.632 1.00 0.07 H ATOM 8 C GLY 1 -15.139 -11.517 24.738 1.00 0.60 C ATOM 9 O GLY 1 -14.671 -11.659 23.622 1.00 -0.57 O ATOM 10 N LEU 2 -14.585 -10.696 25.623 1.00 -0.42 N ATOM 11 H LEU 2 -14.963 -10.602 26.554 1.00 0.27 H ATOM 12 CA LEU 2 -13.419 -9.876 25.259 1.00 -0.05 C ATOM 13 HA LEU 2 -13.693 -9.232 24.424 1.00 0.09 H ATOM 14 C LEU 2 -12.233 -10.731 24.815 1.00 0.60 C ATOM 15 O LEU 2 -11.594 -10.457 23.809 1.00 -0.57 O ATOM 16 CB LEU 2 -13.003 -9.001 26.448 1.00 -0.11 C ATOM 17 1HB LEU 2 -13.867 -8.411 26.753 1.00 0.05 H ATOM 18 2HB LEU 2 -12.741 -9.661 27.276 1.00 0.05 H ATOM 19 CG LEU 2 -11.820 -8.039 26.233 1.00 0.35 C ATOM 20 HG LEU 2 -10.945 -8.622 25.949 1.00 -0.04 H ATOM 21 CD1 LEU 2 -12.084 -7.007 25.139 1.00 -0.41 C ATOM 22 1HD1 LEU 2 -11.236 -6.324 25.067 1.00 0.10 H ATOM 23 2HD1 LEU 2 -12.193 -7.505 24.177 1.00 0.10 H ATOM 24 3HD1 LEU 2 -12.985 -6.434 25.362 1.00 0.10 H ATOM 25 CD2 LEU 2 -11.505 -7.326 27.542 1.00 -0.41 C ATOM 26 1HD2 LEU 2 -12.354 -6.719 27.862 1.00 0.10 H ATOM 27 2HD2 LEU 2 -11.267 -8.054 28.319 1.00 0.10 H ATOM 28 3HD2 LEU 2 -10.638 -6.677 27.407 1.00 0.10 H ATOM 29 N PHE 3 -12.035 -11.838 25.511 1.00 -0.42 N ATOM 30 H PHE 3 -12.629 -12.036 26.295 1.00 0.27 H ATOM 31 CA PHE 3 -10.987 -12.808 25.203 1.00 -0.00 C ATOM 32 HA PHE 3 -10.018 -12.307 25.216 1.00 0.10 H ATOM 33 C PHE 3 -11.126 -13.478 23.833 1.00 0.60 C ATOM 34 O PHE 3 -10.185 -14.084 23.343 1.00 -0.57 O ATOM 35 CB PHE 3 -11.013 -13.884 26.294 1.00 -0.03 C ATOM 36 1HB PHE 3 -10.273 -14.649 26.057 1.00 0.03 H ATOM 37 2HB PHE 3 -10.734 -13.421 27.240 1.00 0.03 H ATOM 38 CG PHE 3 -12.369 -14.529 26.471 1.00 0.01 C ATOM 39 CD1 PHE 3 -13.245 -14.079 27.481 1.00 -0.13 C ATOM 40 HD1 PHE 3 -12.926 -13.304 28.164 1.00 0.13 H ATOM 41 CD2 PHE 3 -12.785 -15.576 25.628 1.00 -0.13 C ATOM 42 HD2 PHE 3 -12.114 -15.952 24.867 1.00 0.13 H ATOM 43 CE1 PHE 3 -14.540 -14.640 27.624 1.00 -0.17 C ATOM 44 HE1 PHE 3 -15.199 -14.293 28.408 1.00 0.14 H ATOM 45 CE2 PHE 3 -14.079 -16.141 25.753 1.00 -0.17 C ATOM 46 HE2 PHE 3 -14.386 -16.939 25.091 1.00 0.14 H ATOM 47 CZ PHE 3 -14.960 -15.669 26.751 1.00 -0.11 C ATOM 48 HZ PHE 3 -15.941 -16.111 26.861 1.00 0.13 H ATOM 49 N ASP 4 -12.287 -13.366 23.204 1.00 -0.52 N ATOM 50 H ASP 4 -13.033 -12.833 23.623 1.00 0.29 H ATOM 51 CA ASP 4 -12.512 -13.972 21.896 1.00 0.04 C ATOM 52 HA ASP 4 -11.704 -14.672 21.687 1.00 0.09 H ATOM 53 C ASP 4 -12.483 -12.905 20.805 1.00 0.54 C ATOM 54 O ASP 4 -11.893 -13.118 19.746 1.00 -0.58 O ATOM 55 CB ASP 4 -13.818 -14.781 21.898 1.00 -0.03 C ATOM 56 1HB ASP 4 -13.602 -15.785 21.534 1.00 -0.01 H ATOM 57 2HB ASP 4 -14.186 -14.857 22.921 1.00 -0.01 H ATOM 58 CG ASP 4 -14.900 -14.176 21.021 1.00 0.80 C ATOM 59 OD1 ASP 4 -14.862 -14.373 19.790 1.00 -0.55 O ATOM 60 OD2 ASP 4 -15.800 -13.509 21.569 1.00 -0.55 O ATOM 61 N ILE 5 -13.058 -11.735 21.049 1.00 -0.42 N ATOM 62 H ILE 5 -13.518 -11.561 21.937 1.00 0.27 H ATOM 63 CA ILE 5 -13.099 -10.713 20.003 1.00 -0.06 C ATOM 64 HA ILE 5 -13.434 -11.215 19.097 1.00 0.09 H ATOM 65 C ILE 5 -11.720 -10.143 19.686 1.00 0.60 C ATOM 66 O ILE 5 -11.493 -9.712 18.559 1.00 -0.57 O ATOM 67 CB ILE 5 -14.127 -9.574 20.287 1.00 0.13 C ATOM 68 HB ILE 5 -14.175 -8.941 19.402 1.00 0.02 H ATOM 69 CG1 ILE 5 -13.728 -8.685 21.479 1.00 -0.04 C ATOM 70 1HG1 ILE 5 -14.632 -8.431 22.033 1.00 0.02 H ATOM 71 2HG1 ILE 5 -13.079 -9.245 22.145 1.00 0.02 H ATOM 72 CG2 ILE 5 -15.534 -10.172 20.505 1.00 -0.32 C ATOM 73 1HG2 ILE 5 -15.790 -10.842 19.683 1.00 0.09 H ATOM 74 2HG2 ILE 5 -15.569 -10.744 21.430 1.00 0.09 H ATOM 75 3HG2 ILE 5 -16.272 -9.371 20.555 1.00 0.09 H ATOM 76 CD1 ILE 5 -13.030 -7.369 21.095 1.00 -0.07 C ATOM 77 1HD1 ILE 5 -12.814 -6.797 21.997 1.00 0.02 H ATOM 78 2HD1 ILE 5 -12.094 -7.572 20.574 1.00 0.02 H ATOM 79 3HD1 ILE 5 -13.682 -6.776 20.451 1.00 0.02 H ATOM 80 N VAL 6 -10.777 -10.200 20.618 1.00 -0.42 N ATOM 81 H VAL 6 -10.986 -10.567 21.542 1.00 0.27 H ATOM 82 CA VAL 6 -9.423 -9.713 20.342 1.00 -0.09 C ATOM 83 HA VAL 6 -9.508 -8.727 19.891 1.00 0.10 H ATOM 84 C VAL 6 -8.677 -10.583 19.336 1.00 0.60 C ATOM 85 O VAL 6 -7.732 -10.114 18.703 1.00 -0.57 O ATOM 86 CB VAL 6 -8.559 -9.565 21.625 1.00 0.30 C ATOM 87 HB VAL 6 -7.561 -9.248 21.326 1.00 -0.03 H ATOM 88 CG1 VAL 6 -9.136 -8.471 22.535 1.00 -0.32 C ATOM 89 1HG1 VAL 6 -8.511 -8.366 23.423 1.00 0.08 H ATOM 90 2HG1 VAL 6 -9.147 -7.520 22.005 1.00 0.08 H ATOM 91 3HG1 VAL 6 -10.149 -8.717 22.844 1.00 0.08 H ATOM 92 CG2 VAL 6 -8.431 -10.896 22.392 1.00 -0.32 C ATOM 93 1HG2 VAL 6 -7.797 -10.750 23.267 1.00 0.08 H ATOM 94 2HG2 VAL 6 -9.405 -11.251 22.724 1.00 0.08 H ATOM 95 3HG2 VAL 6 -7.967 -11.653 21.760 1.00 0.08 H ATOM 96 N LYS 7 -9.132 -11.810 19.092 1.00 -0.35 N ATOM 97 H LYS 7 -9.941 -12.162 19.597 1.00 0.28 H ATOM 98 CA LYS 7 -8.484 -12.663 18.088 1.00 -0.24 C ATOM 99 HA LYS 7 -7.411 -12.649 18.284 1.00 0.14 H ATOM 100 C LYS 7 -8.687 -12.103 16.682 1.00 0.73 C ATOM 101 O LYS 7 -7.983 -12.462 15.754 1.00 -0.59 O ATOM 102 CB LYS 7 -8.960 -14.123 18.191 1.00 -0.01 C ATOM 103 1HB LYS 7 -8.105 -14.761 17.969 1.00 0.04 H ATOM 104 2HB LYS 7 -9.257 -14.314 19.222 1.00 0.04 H ATOM 105 CG LYS 7 -10.099 -14.539 17.243 1.00 0.02 C ATOM 106 1HG LYS 7 -10.951 -13.875 17.376 1.00 0.01 H ATOM 107 2HG LYS 7 -9.746 -14.440 16.217 1.00 0.01 H ATOM 108 CD LYS 7 -10.530 -15.997 17.439 1.00 -0.05 C ATOM 109 1HD LYS 7 -10.997 -16.345 16.518 1.00 0.06 H ATOM 110 2HD LYS 7 -9.641 -16.604 17.619 1.00 0.06 H ATOM 111 CE LYS 7 -11.520 -16.201 18.588 1.00 -0.01 C ATOM 112 1HE LYS 7 -11.684 -17.271 18.733 1.00 0.11 H ATOM 113 2HE LYS 7 -11.103 -15.781 19.506 1.00 0.11 H ATOM 114 NZ LYS 7 -12.829 -15.536 18.278 1.00 -0.38 N ATOM 115 1HZ LYS 7 -13.501 -15.686 19.026 1.00 0.17 H ATOM 116 2HZ LYS 7 -12.691 -14.534 18.213 1.00 0.17 H ATOM 117 3HZ LYS 7 -13.213 -15.886 17.415 1.00 0.17 H ATOM 118 N LYS 8 -9.656 -11.207 16.541 1.00 -0.35 N ATOM 119 H LYS 8 -10.205 -10.941 17.350 1.00 0.28 H ATOM 120 CA LYS 8 -9.953 -10.564 15.261 1.00 -0.24 C ATOM 121 HA LYS 8 -9.749 -11.257 14.443 1.00 0.14 H ATOM 122 C LYS 8 -9.118 -9.308 15.053 1.00 0.73 C ATOM 123 O LYS 8 -9.191 -8.700 13.996 1.00 -0.59 O ATOM 124 CB LYS 8 -11.420 -10.133 15.221 1.00 -0.01 C ATOM 125 1HB LYS 8 -11.555 -9.363 15.978 1.00 0.04 H ATOM 126 2HB LYS 8 -11.622 -9.688 14.246 1.00 0.04 H ATOM 127 CG LYS 8 -12.432 -11.255 15.465 1.00 0.02 C ATOM 128 1HG LYS 8 -12.230 -12.066 14.765 1.00 0.01 H ATOM 129 2HG LYS 8 -12.322 -11.632 16.482 1.00 0.01 H ATOM 130 CD LYS 8 -13.876 -10.781 15.268 1.00 -0.05 C ATOM 131 1HD LYS 8 -13.972 -10.351 14.269 1.00 0.06 H ATOM 132 2HD LYS 8 -14.535 -11.647 15.340 1.00 0.06 H ATOM 133 CE LYS 8 -14.308 -9.742 16.310 1.00 -0.01 C ATOM 134 1HE LYS 8 -14.147 -10.158 17.305 1.00 0.11 H ATOM 135 2HE LYS 8 -13.686 -8.849 16.208 1.00 0.11 H ATOM 136 NZ LYS 8 -15.753 -9.353 16.159 1.00 -0.38 N ATOM 137 1HZ LYS 8 -15.907 -8.957 15.241 1.00 0.17 H ATOM 138 2HZ LYS 8 -16.342 -10.167 16.271 1.00 0.17 H ATOM 139 3HZ LYS 8 -15.999 -8.667 16.860 1.00 0.17 H ATOM 140 N LEU 9 -8.431 -8.867 16.098 1.00 -0.42 N ATOM 141 H LEU 9 -8.391 -9.416 16.944 1.00 0.27 H ATOM 142 CA LEU 9 -7.733 -7.579 16.073 1.00 -0.05 C ATOM 143 HA LEU 9 -8.117 -6.974 15.252 1.00 0.09 H ATOM 144 C LEU 9 -6.236 -7.744 15.860 1.00 0.60 C ATOM 145 O LEU 9 -5.605 -6.918 15.207 1.00 -0.57 O ATOM 146 CB LEU 9 -7.962 -6.824 17.385 1.00 -0.11 C ATOM 147 1HB LEU 9 -7.507 -7.405 18.187 1.00 0.05 H ATOM 148 2HB LEU 9 -7.418 -5.882 17.311 1.00 0.05 H ATOM 149 CG LEU 9 -9.404 -6.499 17.803 1.00 0.35 C ATOM 150 HG LEU 9 -9.959 -7.430 17.901 1.00 -0.04 H ATOM 151 CD1 LEU 9 -9.391 -5.806 19.165 1.00 -0.41 C ATOM 152 1HD1 LEU 9 -10.413 -5.635 19.502 1.00 0.10 H ATOM 153 2HD1 LEU 9 -8.881 -6.433 19.895 1.00 0.10 H ATOM 154 3HD1 LEU 9 -8.871 -4.849 19.094 1.00 0.10 H ATOM 155 CD2 LEU 9 -10.127 -5.613 16.789 1.00 -0.41 C ATOM 156 1HD2 LEU 9 -11.123 -5.366 17.154 1.00 0.10 H ATOM 157 2HD2 LEU 9 -9.563 -4.692 16.628 1.00 0.10 H ATOM 158 3HD2 LEU 9 -10.222 -6.139 15.838 1.00 0.10 H ATOM 159 N VAL 10 -5.670 -8.815 16.395 1.00 -0.42 N ATOM 160 H VAL 10 -6.207 -9.471 16.933 1.00 0.27 H ATOM 161 CA VAL 10 -4.256 -9.090 16.160 1.00 -0.09 C ATOM 162 HA VAL 10 -3.698 -8.175 16.350 1.00 0.10 H ATOM 163 C VAL 10 -4.090 -9.421 14.678 1.00 0.60 C ATOM 164 O VAL 10 -4.817 -10.265 14.147 1.00 -0.57 O ATOM 165 CB VAL 10 -3.682 -10.202 17.080 1.00 0.30 C ATOM 166 HB VAL 10 -2.732 -10.533 16.663 1.00 -0.03 H ATOM 167 CG1 VAL 10 -3.410 -9.636 18.475 1.00 -0.32 C ATOM 168 1HG1 VAL 10 -2.979 -10.408 19.111 1.00 0.08 H ATOM 169 2HG1 VAL 10 -2.690 -8.817 18.390 1.00 0.08 H ATOM 170 3HG1 VAL 10 -4.332 -9.261 18.920 1.00 0.08 H ATOM 171 CG2 VAL 10 -4.624 -11.419 17.203 1.00 -0.32 C ATOM 172 1HG2 VAL 10 -5.526 -11.155 17.749 1.00 0.08 H ATOM 173 2HG2 VAL 10 -4.895 -11.782 16.209 1.00 0.08 H ATOM 174 3HG2 VAL 10 -4.110 -12.219 17.733 1.00 0.08 H ATOM 175 N SER 11 -3.184 -8.674 14.055 1.00 -0.42 N ATOM 176 H SER 11 -2.512 -8.190 14.667 1.00 0.27 H ATOM 177 CA SER 11 -3.046 -8.363 12.614 1.00 -0.03 C ATOM 178 HA SER 11 -2.215 -8.928 12.195 1.00 0.08 H ATOM 179 C SER 11 -2.727 -6.875 12.514 1.00 0.60 C ATOM 180 O SER 11 -1.894 -6.467 11.712 1.00 -0.57 O ATOM 181 CB SER 11 -4.299 -8.570 11.748 1.00 0.21 C ATOM 182 1HB SER 11 -5.155 -8.100 12.234 1.00 0.04 H ATOM 183 2HB SER 11 -4.138 -8.092 10.782 1.00 0.04 H ATOM 184 OG SER 11 -4.567 -9.944 11.536 1.00 -0.65 O ATOM 185 HG SER 11 -4.746 -10.324 12.418 1.00 0.43 H ATOM 186 N ASP 12 -3.411 -6.076 13.322 1.00 -0.52 N ATOM 187 H ASP 12 -4.137 -6.464 13.925 1.00 0.29 H ATOM 188 CA ASP 12 -3.180 -4.626 13.383 1.00 0.04 C ATOM 189 HA ASP 12 -2.961 -4.228 12.392 1.00 0.09 H ATOM 190 C ASP 12 -1.995 -4.361 14.310 1.00 0.54 C ATOM 191 O ASP 12 -1.240 -3.401 14.166 1.00 -0.58 O ATOM 192 CB ASP 12 -4.439 -3.951 13.938 1.00 -0.03 C ATOM 193 1HB ASP 12 -5.303 -4.293 13.366 1.00 -0.01 H ATOM 194 2HB ASP 12 -4.575 -4.257 14.974 1.00 -0.01 H ATOM 195 CG ASP 12 -4.379 -2.434 13.876 1.00 0.80 C ATOM 196 OD1 ASP 12 -4.229 -1.875 12.765 1.00 -0.55 O ATOM 197 OD2 ASP 12 -4.584 -1.794 14.933 1.00 -0.55 O ATOM 198 N PHE 13 -1.833 -5.285 15.246 1.00 -0.42 N ATOM 199 H PHE 13 -2.464 -6.070 15.275 1.00 0.27 H ATOM 200 CA PHE 13 -0.773 -5.314 16.246 1.00 -0.00 C ATOM 201 HA PHE 13 0.163 -4.943 15.830 1.00 0.10 H ATOM 202 C PHE 13 -0.644 -6.797 16.572 1.00 0.60 C ATOM 203 O PHE 13 0.168 -7.207 17.424 1.00 -0.57 O ATOM 204 OXT PHE 13 -1.431 -7.543 15.942 1.00 -0.57 O ATOM 205 CB PHE 13 -1.174 -4.493 17.479 1.00 -0.03 C ATOM 206 1HB PHE 13 -0.413 -4.621 18.248 1.00 0.03 H ATOM 207 2HB PHE 13 -1.203 -3.441 17.194 1.00 0.03 H ATOM 208 CG PHE 13 -2.522 -4.863 18.048 1.00 0.01 C ATOM 209 CD1 PHE 13 -2.650 -5.919 18.968 1.00 -0.13 C ATOM 210 HD1 PHE 13 -1.774 -6.488 19.250 1.00 0.13 H ATOM 211 CD2 PHE 13 -3.670 -4.140 17.676 1.00 -0.13 C ATOM 212 HD2 PHE 13 -3.586 -3.324 16.969 1.00 0.13 H ATOM 213 CE1 PHE 13 -3.915 -6.257 19.517 1.00 -0.17 C ATOM 214 HE1 PHE 13 -3.997 -7.069 20.223 1.00 0.14 H ATOM 215 CE2 PHE 13 -4.943 -4.473 18.203 1.00 -0.17 C ATOM 216 HE2 PHE 13 -5.814 -3.919 17.887 1.00 0.14 H ATOM 217 CZ PHE 13 -5.063 -5.533 19.130 1.00 -0.11 C ATOM 218 HZ PHE 13 -6.028 -5.787 19.541 1.00 0.13 H TER 219 PHE 13 END
SEQUENCE	GLFDIVKKLVSDF
HELICITY	84.60	INSTAB. INDEX	-2.35	FLEXIBILITY	11.87
a HYD. MOM.	63.30	b HYD. MOM.	26.69	c HYD. MOM	4.93
a MEAN HYD. MOM.	4.87	b MEAN HYD. MOM.	2.05	c MEAN HYD. MOM.	0.38
CHARGE pH5	0.14	CHARGE pH7	0.00	CHARGE pH9	-0.23
Δ CHARGE pH5-pH9	0.37	ISOELECTRIC POINT	5.96	BOMAN INDEX	0.17
ΔG	7	CPP	-0,26	MLP	-6,28
MOLECULAR VOLUME		POLARITY
MIC E. coli		MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus		MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2005
TITLE PAPER	Correlation of three-dimensional structures with the antibacterial activity of a group of peptides designed based on a nontoxic bacterial membrane anchor.