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ID	372	NAME	IsCTf_4   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\ILGKIWKGIKSLF.pdb REMARK YASARA Written on: Wed May 14 16:52:22 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 233 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 ILE LEU GLY LYS ILE TRP LYS GLY ILE LYS SER LEU PHE ATOM 1 N ILE 1 -13.271 -12.684 13.751 1.00 -0.42 N ATOM 2 1H ILE 1 -13.267 -12.387 12.784 1.00 -0.42 H ATOM 3 2H ILE 1 -13.466 -13.674 13.788 1.00 -0.42 H ATOM 4 3H ILE 1 -13.992 -12.175 14.244 1.00 0.27 H ATOM 5 CA ILE 1 -11.936 -12.394 14.364 1.00 -0.06 C ATOM 6 HA ILE 1 -11.176 -12.985 13.853 1.00 0.09 H ATOM 7 C ILE 1 -11.894 -12.768 15.856 1.00 0.60 C ATOM 8 O ILE 1 -11.163 -12.150 16.625 1.00 -0.57 O ATOM 9 CB ILE 1 -11.583 -10.881 14.159 1.00 0.13 C ATOM 10 HB ILE 1 -10.650 -10.669 14.682 1.00 0.02 H ATOM 11 CG1 ILE 1 -12.689 -9.968 14.737 1.00 -0.04 C ATOM 12 1HG1 ILE 1 -13.588 -10.070 14.129 1.00 0.02 H ATOM 13 2HG1 ILE 1 -12.927 -10.298 15.748 1.00 0.02 H ATOM 14 CG2 ILE 1 -11.342 -10.585 12.652 1.00 -0.32 C ATOM 15 1HG2 ILE 1 -10.930 -9.580 12.535 1.00 0.09 H ATOM 16 2HG2 ILE 1 -10.613 -11.284 12.233 1.00 0.09 H ATOM 17 3HG2 ILE 1 -12.270 -10.634 12.076 1.00 0.09 H ATOM 18 CD1 ILE 1 -12.341 -8.483 14.807 1.00 -0.07 C ATOM 19 1HD1 ILE 1 -13.179 -7.934 15.240 1.00 0.02 H ATOM 20 2HD1 ILE 1 -11.464 -8.325 15.433 1.00 0.02 H ATOM 21 3HD1 ILE 1 -12.156 -8.080 13.811 1.00 0.02 H ATOM 22 N LEU 2 -12.622 -13.796 16.291 1.00 -0.42 N ATOM 23 H LEU 2 -13.125 -14.398 15.659 1.00 0.27 H ATOM 24 CA LEU 2 -12.749 -14.093 17.727 1.00 -0.05 C ATOM 25 HA LEU 2 -13.181 -13.219 18.216 1.00 0.09 H ATOM 26 C LEU 2 -11.432 -14.391 18.446 1.00 0.60 C ATOM 27 O LEU 2 -11.253 -13.998 19.589 1.00 -0.57 O ATOM 28 CB LEU 2 -13.703 -15.281 17.923 1.00 -0.11 C ATOM 29 1HB LEU 2 -14.638 -15.049 17.414 1.00 0.05 H ATOM 30 2HB LEU 2 -13.263 -16.145 17.426 1.00 0.05 H ATOM 31 CG LEU 2 -14.043 -15.705 19.367 1.00 0.35 C ATOM 32 HG LEU 2 -13.119 -15.967 19.878 1.00 -0.04 H ATOM 33 CD1 LEU 2 -14.737 -14.602 20.165 1.00 -0.41 C ATOM 34 1HD1 LEU 2 -15.663 -14.297 19.674 1.00 0.10 H ATOM 35 2HD1 LEU 2 -14.975 -14.972 21.166 1.00 0.10 H ATOM 36 3HD1 LEU 2 -14.076 -13.744 20.277 1.00 0.10 H ATOM 37 CD2 LEU 2 -14.926 -16.945 19.337 1.00 -0.41 C ATOM 38 1HD2 LEU 2 -15.130 -17.275 20.358 1.00 0.10 H ATOM 39 2HD2 LEU 2 -15.876 -16.731 18.843 1.00 0.10 H ATOM 40 3HD2 LEU 2 -14.420 -17.757 18.814 1.00 0.10 H ATOM 41 N GLY 3 -10.471 -14.998 17.760 1.00 -0.42 N ATOM 42 H GLY 3 -10.628 -15.267 16.805 1.00 0.27 H ATOM 43 CA GLY 3 -9.185 -15.303 18.374 1.00 -0.03 C ATOM 44 1HA GLY 3 -9.367 -15.967 19.217 1.00 0.07 H ATOM 45 2HA GLY 3 -8.570 -15.841 17.653 1.00 0.07 H ATOM 46 C GLY 3 -8.386 -14.121 18.901 1.00 0.60 C ATOM 47 O GLY 3 -7.429 -14.305 19.647 1.00 -0.57 O ATOM 48 N LYS 4 -8.780 -12.901 18.556 1.00 -0.35 N ATOM 49 H LYS 4 -9.581 -12.788 17.943 1.00 0.28 H ATOM 50 CA LYS 4 -8.135 -11.706 19.093 1.00 -0.24 C ATOM 51 HA LYS 4 -7.055 -11.863 19.099 1.00 0.14 H ATOM 52 C LYS 4 -8.540 -11.360 20.525 1.00 0.73 C ATOM 53 O LYS 4 -7.818 -10.610 21.178 1.00 -0.59 O ATOM 54 CB LYS 4 -8.442 -10.497 18.206 1.00 -0.01 C ATOM 55 1HB LYS 4 -9.522 -10.359 18.137 1.00 0.04 H ATOM 56 2HB LYS 4 -8.027 -9.623 18.698 1.00 0.04 H ATOM 57 CG LYS 4 -7.846 -10.574 16.798 1.00 0.02 C ATOM 58 1HG LYS 4 -6.966 -11.216 16.827 1.00 0.01 H ATOM 59 2HG LYS 4 -8.575 -11.007 16.115 1.00 0.01 H ATOM 60 CD LYS 4 -7.404 -9.195 16.293 1.00 -0.05 C ATOM 61 1HD LYS 4 -6.705 -8.776 17.014 1.00 0.06 H ATOM 62 2HD LYS 4 -6.882 -9.309 15.342 1.00 0.06 H ATOM 63 CE LYS 4 -8.544 -8.210 16.117 1.00 -0.01 C ATOM 64 1HE LYS 4 -9.146 -8.488 15.251 1.00 0.11 H ATOM 65 2HE LYS 4 -9.179 -8.218 17.003 1.00 0.11 H ATOM 66 NZ LYS 4 -8.026 -6.821 15.950 1.00 -0.38 N ATOM 67 1HZ LYS 4 -7.508 -6.723 15.089 1.00 0.17 H ATOM 68 2HZ LYS 4 -8.821 -6.182 15.930 1.00 0.17 H ATOM 69 3HZ LYS 4 -7.450 -6.570 16.746 1.00 0.17 H ATOM 70 N ILE 5 -9.672 -11.848 21.021 1.00 -0.42 N ATOM 71 H ILE 5 -10.237 -12.503 20.486 1.00 0.27 H ATOM 72 CA ILE 5 -10.140 -11.424 22.349 1.00 -0.06 C ATOM 73 HA ILE 5 -9.973 -10.352 22.419 1.00 0.09 H ATOM 74 C ILE 5 -9.258 -12.046 23.427 1.00 0.60 C ATOM 75 O ILE 5 -8.822 -11.367 24.350 1.00 -0.57 O ATOM 76 CB ILE 5 -11.687 -11.647 22.524 1.00 0.13 C ATOM 77 HB ILE 5 -12.135 -11.354 21.574 1.00 0.02 H ATOM 78 CG1 ILE 5 -12.291 -10.697 23.583 1.00 -0.04 C ATOM 79 1HG1 ILE 5 -11.872 -9.705 23.428 1.00 0.02 H ATOM 80 2HG1 ILE 5 -13.360 -10.631 23.382 1.00 0.02 H ATOM 81 CG2 ILE 5 -12.082 -13.117 22.766 1.00 -0.32 C ATOM 82 1HG2 ILE 5 -11.715 -13.752 21.967 1.00 0.09 H ATOM 83 2HG2 ILE 5 -11.672 -13.478 23.711 1.00 0.09 H ATOM 84 3HG2 ILE 5 -13.168 -13.207 22.808 1.00 0.09 H ATOM 85 CD1 ILE 5 -12.136 -11.054 25.080 1.00 -0.07 C ATOM 86 1HD1 ILE 5 -12.636 -11.998 25.301 1.00 0.02 H ATOM 87 2HD1 ILE 5 -11.086 -11.127 25.352 1.00 0.02 H ATOM 88 3HD1 ILE 5 -12.596 -10.271 25.682 1.00 0.02 H ATOM 89 N TRP 6 -8.854 -13.292 23.219 1.00 -0.42 N ATOM 90 H TRP 6 -9.200 -13.799 22.419 1.00 0.27 H ATOM 91 CA TRP 6 -7.985 -14.010 24.153 1.00 -0.03 C ATOM 92 HA TRP 6 -8.408 -13.932 25.155 1.00 0.11 H ATOM 93 C TRP 6 -6.559 -13.470 24.187 1.00 0.60 C ATOM 94 O TRP 6 -5.725 -13.915 24.963 1.00 -0.57 O ATOM 95 CB TRP 6 -7.935 -15.484 23.748 1.00 -0.00 C ATOM 96 1HB TRP 6 -7.163 -15.613 22.988 1.00 0.03 H ATOM 97 2HB TRP 6 -7.664 -16.081 24.620 1.00 0.03 H ATOM 98 CG TRP 6 -9.234 -15.983 23.181 1.00 -0.14 C ATOM 99 CD1 TRP 6 -9.469 -16.359 21.897 1.00 -0.16 C ATOM 100 HD1 TRP 6 -8.712 -16.361 21.124 1.00 0.21 H ATOM 101 CD2 TRP 6 -10.491 -16.155 23.866 1.00 0.12 C ATOM 102 NE1 TRP 6 -10.769 -16.743 21.715 1.00 -0.34 N ATOM 103 HE1 TRP 6 -11.157 -17.075 20.846 1.00 0.34 H ATOM 104 CE2 TRP 6 -11.436 -16.612 22.901 1.00 0.14 C ATOM 105 CE3 TRP 6 -10.928 -15.927 25.187 1.00 -0.24 C ATOM 106 HE3 TRP 6 -10.237 -15.579 25.940 1.00 0.17 H ATOM 107 CZ2 TRP 6 -12.792 -16.834 23.218 1.00 -0.26 C ATOM 108 HZ2 TRP 6 -13.488 -17.175 22.467 1.00 0.16 H ATOM 109 CZ3 TRP 6 -12.294 -16.147 25.511 1.00 -0.20 C ATOM 110 HZ3 TRP 6 -12.640 -15.979 26.521 1.00 0.14 H ATOM 111 CH2 TRP 6 -13.210 -16.597 24.515 1.00 -0.11 C ATOM 112 HH2 TRP 6 -14.246 -16.759 24.780 1.00 0.14 H ATOM 113 N LYS 7 -6.281 -12.532 23.292 1.00 -0.35 N ATOM 114 H LYS 7 -7.025 -12.207 22.692 1.00 0.28 H ATOM 115 CA LYS 7 -4.952 -11.953 23.122 1.00 -0.24 C ATOM 116 HA LYS 7 -4.269 -12.390 23.853 1.00 0.14 H ATOM 117 C LYS 7 -4.971 -10.447 23.348 1.00 0.73 C ATOM 118 O LYS 7 -4.007 -9.766 23.022 1.00 -0.59 O ATOM 119 CB LYS 7 -4.442 -12.289 21.717 1.00 -0.01 C ATOM 120 1HB LYS 7 -5.124 -11.858 20.985 1.00 0.04 H ATOM 121 2HB LYS 7 -3.455 -11.846 21.584 1.00 0.04 H ATOM 122 CG LYS 7 -4.338 -13.787 21.465 1.00 0.02 C ATOM 123 1HG LYS 7 -3.699 -14.230 22.230 1.00 0.01 H ATOM 124 2HG LYS 7 -5.328 -14.239 21.526 1.00 0.01 H ATOM 125 CD LYS 7 -3.753 -14.087 20.100 1.00 -0.05 C ATOM 126 1HD LYS 7 -4.370 -13.620 19.331 1.00 0.06 H ATOM 127 2HD LYS 7 -2.740 -13.684 20.049 1.00 0.06 H ATOM 128 CE LYS 7 -3.716 -15.594 19.882 1.00 -0.01 C ATOM 129 1HE LYS 7 -3.161 -16.054 20.703 1.00 0.11 H ATOM 130 2HE LYS 7 -4.740 -15.977 19.901 1.00 0.11 H ATOM 131 NZ LYS 7 -3.064 -15.961 18.578 1.00 -0.38 N ATOM 132 1HZ LYS 7 -3.051 -16.967 18.472 1.00 0.17 H ATOM 133 2HZ LYS 7 -3.579 -15.553 17.810 1.00 0.17 H ATOM 134 3HZ LYS 7 -2.114 -15.616 18.563 1.00 0.17 H ATOM 135 N GLY 8 -6.086 -9.910 23.827 1.00 -0.42 N ATOM 136 H GLY 8 -6.877 -10.508 24.047 1.00 0.27 H ATOM 137 CA GLY 8 -6.211 -8.479 24.093 1.00 -0.03 C ATOM 138 1HA GLY 8 -7.052 -8.327 24.769 1.00 0.07 H ATOM 139 2HA GLY 8 -5.309 -8.153 24.611 1.00 0.07 H ATOM 140 C GLY 8 -6.396 -7.566 22.890 1.00 0.60 C ATOM 141 O GLY 8 -7.113 -6.573 22.939 1.00 -0.57 O ATOM 142 N ILE 9 -5.786 -7.921 21.771 1.00 -0.42 N ATOM 143 H ILE 9 -5.209 -8.756 21.803 1.00 0.27 H ATOM 144 CA ILE 9 -5.813 -7.158 20.519 1.00 -0.06 C ATOM 145 HA ILE 9 -5.545 -6.129 20.760 1.00 0.09 H ATOM 146 C ILE 9 -7.172 -7.064 19.807 1.00 0.60 C ATOM 147 O ILE 9 -7.290 -6.430 18.759 1.00 -0.57 O ATOM 148 CB ILE 9 -4.712 -7.695 19.561 1.00 0.13 C ATOM 149 HB ILE 9 -4.799 -7.178 18.607 1.00 0.02 H ATOM 150 CG1 ILE 9 -4.876 -9.207 19.328 1.00 -0.04 C ATOM 151 1HG1 ILE 9 -4.615 -9.733 20.243 1.00 0.02 H ATOM 152 2HG1 ILE 9 -5.919 -9.409 19.116 1.00 0.02 H ATOM 153 CG2 ILE 9 -3.313 -7.386 20.149 1.00 -0.32 C ATOM 154 1HG2 ILE 9 -3.139 -7.952 21.068 1.00 0.09 H ATOM 155 2HG2 ILE 9 -2.536 -7.639 19.427 1.00 0.09 H ATOM 156 3HG2 ILE 9 -3.232 -6.320 20.371 1.00 0.09 H ATOM 157 CD1 ILE 9 -4.037 -9.800 18.191 1.00 -0.07 C ATOM 158 1HD1 ILE 9 -4.309 -10.846 18.050 1.00 0.02 H ATOM 159 2HD1 ILE 9 -4.221 -9.254 17.265 1.00 0.02 H ATOM 160 3HD1 ILE 9 -2.976 -9.743 18.438 1.00 0.02 H ATOM 161 N LYS 10 -8.228 -7.566 20.434 1.00 -0.35 N ATOM 162 H LYS 10 -8.068 -8.160 21.240 1.00 0.28 H ATOM 163 CA LYS 10 -9.611 -7.184 20.106 1.00 -0.24 C ATOM 164 HA LYS 10 -9.815 -7.395 19.058 1.00 0.14 H ATOM 165 C LYS 10 -9.818 -5.683 20.320 1.00 0.73 C ATOM 166 O LYS 10 -10.675 -5.083 19.688 1.00 -0.59 O ATOM 167 CB LYS 10 -10.568 -7.986 21.000 1.00 -0.01 C ATOM 168 1HB LYS 10 -10.452 -9.037 20.750 1.00 0.04 H ATOM 169 2HB LYS 10 -10.229 -7.853 22.028 1.00 0.04 H ATOM 170 CG LYS 10 -12.079 -7.655 20.988 1.00 0.02 C ATOM 171 1HG LYS 10 -12.502 -8.087 21.893 1.00 0.01 H ATOM 172 2HG LYS 10 -12.225 -6.580 21.063 1.00 0.01 H ATOM 173 CD LYS 10 -12.897 -8.211 19.811 1.00 -0.05 C ATOM 174 1HD LYS 10 -12.591 -9.241 19.628 1.00 0.06 H ATOM 175 2HD LYS 10 -13.944 -8.223 20.115 1.00 0.06 H ATOM 176 CE LYS 10 -12.800 -7.422 18.503 1.00 -0.01 C ATOM 177 1HE LYS 10 -11.775 -7.472 18.134 1.00 0.11 H ATOM 178 2HE LYS 10 -13.439 -7.901 17.761 1.00 0.11 H ATOM 179 NZ LYS 10 -13.186 -5.970 18.589 1.00 -0.38 N ATOM 180 1HZ LYS 10 -13.141 -5.566 17.651 1.00 0.17 H ATOM 181 2HZ LYS 10 -14.112 -5.858 18.963 1.00 0.17 H ATOM 182 3HZ LYS 10 -12.509 -5.472 19.159 1.00 0.17 H ATOM 183 N SER 11 -9.011 -5.056 21.158 1.00 -0.42 N ATOM 184 H SER 11 -8.340 -5.573 21.720 1.00 0.27 H ATOM 185 CA SER 11 -9.074 -3.606 21.321 1.00 -0.03 C ATOM 186 HA SER 11 -10.102 -3.327 21.551 1.00 0.08 H ATOM 187 C SER 11 -8.645 -2.811 20.086 1.00 0.60 C ATOM 188 O SER 11 -8.906 -1.621 20.015 1.00 -0.57 O ATOM 189 CB SER 11 -8.196 -3.207 22.501 1.00 0.21 C ATOM 190 1HB SER 11 -7.153 -3.419 22.262 1.00 0.04 H ATOM 191 2HB SER 11 -8.314 -2.142 22.704 1.00 0.04 H ATOM 192 OG SER 11 -8.578 -3.964 23.637 1.00 -0.65 O ATOM 193 HG SER 11 -7.955 -3.790 24.348 1.00 0.43 H ATOM 194 N LEU 12 -7.984 -3.445 19.123 1.00 -0.42 N ATOM 195 H LEU 12 -7.782 -4.430 19.210 1.00 0.27 H ATOM 196 CA LEU 12 -7.551 -2.732 17.917 1.00 -0.05 C ATOM 197 HA LEU 12 -7.213 -1.736 18.203 1.00 0.09 H ATOM 198 C LEU 12 -8.678 -2.565 16.898 1.00 0.60 C ATOM 199 O LEU 12 -8.751 -1.545 16.225 1.00 -0.57 O ATOM 200 CB LEU 12 -6.395 -3.476 17.237 1.00 -0.11 C ATOM 201 1HB LEU 12 -6.766 -4.447 16.919 1.00 0.05 H ATOM 202 2HB LEU 12 -6.131 -2.917 16.338 1.00 0.05 H ATOM 203 CG LEU 12 -5.105 -3.711 18.037 1.00 0.35 C ATOM 204 HG LEU 12 -5.348 -4.276 18.937 1.00 -0.04 H ATOM 205 CD1 LEU 12 -4.142 -4.550 17.196 1.00 -0.41 C ATOM 206 1HD1 LEU 12 -3.242 -4.762 17.774 1.00 0.10 H ATOM 207 2HD1 LEU 12 -4.611 -5.493 16.923 1.00 0.10 H ATOM 208 3HD1 LEU 12 -3.863 -4.007 16.291 1.00 0.10 H ATOM 209 CD2 LEU 12 -4.420 -2.413 18.456 1.00 -0.41 C ATOM 210 1HD2 LEU 12 -4.195 -1.803 17.579 1.00 0.10 H ATOM 211 2HD2 LEU 12 -5.071 -1.848 19.124 1.00 0.10 H ATOM 212 3HD2 LEU 12 -3.494 -2.636 18.987 1.00 0.10 H ATOM 213 N PHE 13 -9.506 -3.597 16.775 1.00 -0.42 N ATOM 214 H PHE 13 -9.371 -4.417 17.351 1.00 0.27 H ATOM 215 CA PHE 13 -10.685 -3.659 15.904 1.00 -0.00 C ATOM 216 HA PHE 13 -11.398 -2.887 16.191 1.00 0.10 H ATOM 217 C PHE 13 -11.263 -5.028 16.220 1.00 0.60 C ATOM 218 O PHE 13 -10.481 -5.817 16.802 1.00 -0.57 O ATOM 219 OXT PHE 13 -12.437 -5.326 15.941 1.00 -0.57 O ATOM 220 CB PHE 13 -10.383 -3.531 14.398 1.00 -0.03 C ATOM 221 1HB PHE 13 -11.323 -3.612 13.854 1.00 0.03 H ATOM 222 2HB PHE 13 -9.973 -2.541 14.204 1.00 0.03 H ATOM 223 CG PHE 13 -9.425 -4.559 13.856 1.00 0.01 C ATOM 224 CD1 PHE 13 -9.903 -5.773 13.331 1.00 -0.13 C ATOM 225 HD1 PHE 13 -10.964 -5.983 13.360 1.00 0.13 H ATOM 226 CD2 PHE 13 -8.045 -4.288 13.806 1.00 -0.13 C ATOM 227 HD2 PHE 13 -7.671 -3.348 14.194 1.00 0.13 H ATOM 228 CE1 PHE 13 -9.015 -6.715 12.745 1.00 -0.17 C ATOM 229 HE1 PHE 13 -9.398 -7.631 12.322 1.00 0.14 H ATOM 230 CE2 PHE 13 -7.139 -5.219 13.231 1.00 -0.17 C ATOM 231 HE2 PHE 13 -6.083 -4.991 13.189 1.00 0.14 H ATOM 232 CZ PHE 13 -7.628 -6.434 12.693 1.00 -0.11 C ATOM 233 HZ PHE 13 -6.947 -7.137 12.233 1.00 0.13 H TER 234 PHE 13 END
SEQUENCE	ILGKIWKGIKSLF
HELICITY	92.30	INSTAB. INDEX	-8.61	FLEXIBILITY	11.98
a HYD. MOM.	68.27	b HYD. MOM.	26.48	c HYD. MOM	5.24
a MEAN HYD. MOM.	5.25	b MEAN HYD. MOM.	2.04	c MEAN HYD. MOM.	0.40
CHARGE pH5	3.00	CHARGE pH7	3.00	CHARGE pH9	2.74
Δ CHARGE pH5-pH9	0.26	ISOELECTRIC POINT	10.30	BOMAN INDEX	-0.90
ΔG	2	CPP	0,03	MLP	-5,01
MOLECULAR VOLUME		POLARITY
MIC E. coli	2	MIC P. aeruginosa	2	MIC S. typhimurium	1
MIC S. aureus	1	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+	S. epidermidis = 1
MIC OTHER gram-
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2004
TITLE PAPER	Antibiotic activity and structural analysis of the scorpion-derived antimicrobial peptide IsCT and its analogs.