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ID	368	NAME	IsCTf_1   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\ILGKIAEGIKSLF.pdb REMARK YASARA Written on: Wed May 14 16:33:40 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 212 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 ILE LEU GLY LYS ILE ALA GLU GLY ILE LYS SER LEU PHE ATOM 1 N ILE 1 -7.583 -4.568 27.678 1.00 -0.42 N ATOM 2 1H ILE 1 -7.396 -4.192 28.597 1.00 -0.42 H ATOM 3 2H ILE 1 -8.169 -3.926 27.162 1.00 -0.42 H ATOM 4 3H ILE 1 -8.065 -5.452 27.765 1.00 0.27 H ATOM 5 CA ILE 1 -6.299 -4.773 26.943 1.00 -0.06 C ATOM 6 HA ILE 1 -5.803 -3.810 26.826 1.00 0.09 H ATOM 7 C ILE 1 -6.586 -5.333 25.559 1.00 0.60 C ATOM 8 O ILE 1 -7.716 -5.739 25.316 1.00 -0.57 O ATOM 9 CB ILE 1 -5.353 -5.735 27.729 1.00 0.13 C ATOM 10 HB ILE 1 -4.449 -5.874 27.134 1.00 0.02 H ATOM 11 CG1 ILE 1 -6.007 -7.120 27.933 1.00 -0.04 C ATOM 12 1HG1 ILE 1 -6.821 -7.026 28.652 1.00 0.02 H ATOM 13 2HG1 ILE 1 -6.431 -7.458 26.990 1.00 0.02 H ATOM 14 CG2 ILE 1 -4.931 -5.097 29.079 1.00 -0.32 C ATOM 15 1HG2 ILE 1 -5.763 -5.062 29.786 1.00 0.09 H ATOM 16 2HG2 ILE 1 -4.131 -5.691 29.531 1.00 0.09 H ATOM 17 3HG2 ILE 1 -4.538 -4.088 28.926 1.00 0.09 H ATOM 18 CD1 ILE 1 -5.061 -8.220 28.425 1.00 -0.07 C ATOM 19 1HD1 ILE 1 -4.697 -7.991 29.428 1.00 0.02 H ATOM 20 2HD1 ILE 1 -5.598 -9.170 28.461 1.00 0.02 H ATOM 21 3HD1 ILE 1 -4.212 -8.322 27.747 1.00 0.02 H ATOM 22 N LEU 2 -5.599 -5.374 24.668 1.00 -0.42 N ATOM 23 H LEU 2 -4.673 -5.047 24.909 1.00 0.27 H ATOM 24 CA LEU 2 -5.806 -5.863 23.300 1.00 -0.05 C ATOM 25 HA LEU 2 -6.605 -5.281 22.838 1.00 0.09 H ATOM 26 C LEU 2 -6.215 -7.334 23.233 1.00 0.60 C ATOM 27 O LEU 2 -6.968 -7.724 22.358 1.00 -0.57 O ATOM 28 CB LEU 2 -4.519 -5.661 22.486 1.00 -0.11 C ATOM 29 1HB LEU 2 -4.236 -4.611 22.563 1.00 0.05 H ATOM 30 2HB LEU 2 -3.733 -6.251 22.957 1.00 0.05 H ATOM 31 CG LEU 2 -4.541 -6.035 20.990 1.00 0.35 C ATOM 32 HG LEU 2 -4.783 -7.092 20.899 1.00 -0.04 H ATOM 33 CD1 LEU 2 -5.571 -5.237 20.188 1.00 -0.41 C ATOM 34 1HD1 LEU 2 -5.506 -5.514 19.134 1.00 0.10 H ATOM 35 2HD1 LEU 2 -6.577 -5.473 20.532 1.00 0.10 H ATOM 36 3HD1 LEU 2 -5.388 -4.166 20.286 1.00 0.10 H ATOM 37 CD2 LEU 2 -3.155 -5.820 20.395 1.00 -0.41 C ATOM 38 1HD2 LEU 2 -3.155 -6.133 19.349 1.00 0.10 H ATOM 39 2HD2 LEU 2 -2.873 -4.766 20.448 1.00 0.10 H ATOM 40 3HD2 LEU 2 -2.419 -6.419 20.931 1.00 0.10 H ATOM 41 N GLY 3 -5.786 -8.139 24.196 1.00 -0.42 N ATOM 42 H GLY 3 -5.214 -7.774 24.936 1.00 0.27 H ATOM 43 CA GLY 3 -6.086 -9.566 24.187 1.00 -0.03 C ATOM 44 1HA GLY 3 -5.652 -9.985 23.278 1.00 0.07 H ATOM 45 2HA GLY 3 -5.578 -10.030 25.033 1.00 0.07 H ATOM 46 C GLY 3 -7.539 -10.015 24.212 1.00 0.60 C ATOM 47 O GLY 3 -7.796 -11.204 24.060 1.00 -0.57 O ATOM 48 N LYS 4 -8.503 -9.103 24.311 1.00 -0.35 N ATOM 49 H LYS 4 -8.258 -8.126 24.383 1.00 0.28 H ATOM 50 CA LYS 4 -9.919 -9.479 24.226 1.00 -0.24 C ATOM 51 HA LYS 4 -10.107 -10.255 24.971 1.00 0.14 H ATOM 52 C LYS 4 -10.274 -10.081 22.870 1.00 0.73 C ATOM 53 O LYS 4 -11.238 -10.824 22.784 1.00 -0.59 O ATOM 54 CB LYS 4 -10.859 -8.302 24.516 1.00 -0.01 C ATOM 55 1HB LYS 4 -11.864 -8.716 24.597 1.00 0.04 H ATOM 56 2HB LYS 4 -10.591 -7.869 25.480 1.00 0.04 H ATOM 57 CG LYS 4 -10.876 -7.186 23.455 1.00 0.02 C ATOM 58 1HG LYS 4 -9.877 -6.756 23.384 1.00 0.01 H ATOM 59 2HG LYS 4 -11.139 -7.606 22.487 1.00 0.01 H ATOM 60 CD LYS 4 -11.874 -6.065 23.788 1.00 -0.05 C ATOM 61 1HD LYS 4 -11.663 -5.704 24.795 1.00 0.06 H ATOM 62 2HD LYS 4 -11.716 -5.242 23.090 1.00 0.06 H ATOM 63 CE LYS 4 -13.356 -6.490 23.714 1.00 -0.01 C ATOM 64 1HE LYS 4 -13.517 -7.346 24.372 1.00 0.11 H ATOM 65 2HE LYS 4 -13.972 -5.667 24.081 1.00 0.11 H ATOM 66 NZ LYS 4 -13.824 -6.852 22.335 1.00 -0.38 N ATOM 67 1HZ LYS 4 -14.760 -7.242 22.368 1.00 0.17 H ATOM 68 2HZ LYS 4 -13.804 -6.056 21.719 1.00 0.17 H ATOM 69 3HZ LYS 4 -13.238 -7.593 21.941 1.00 0.17 H ATOM 70 N ILE 5 -9.444 -9.848 21.857 1.00 -0.42 N ATOM 71 H ILE 5 -8.640 -9.255 22.010 1.00 0.27 H ATOM 72 CA ILE 5 -9.636 -10.399 20.509 1.00 -0.06 C ATOM 73 HA ILE 5 -10.624 -10.088 20.168 1.00 0.09 H ATOM 74 C ILE 5 -9.626 -11.930 20.456 1.00 0.60 C ATOM 75 O ILE 5 -10.053 -12.532 19.461 1.00 -0.57 O ATOM 76 CB ILE 5 -8.595 -9.816 19.511 1.00 0.13 C ATOM 77 HB ILE 5 -8.834 -10.194 18.518 1.00 0.02 H ATOM 78 CG1 ILE 5 -7.163 -10.270 19.865 1.00 -0.04 C ATOM 79 1HG1 ILE 5 -6.879 -9.839 20.823 1.00 0.02 H ATOM 80 2HG1 ILE 5 -7.153 -11.353 19.971 1.00 0.02 H ATOM 81 CG2 ILE 5 -8.718 -8.273 19.474 1.00 -0.32 C ATOM 82 1HG2 ILE 5 -8.127 -7.877 18.649 1.00 0.09 H ATOM 83 2HG2 ILE 5 -9.755 -7.989 19.316 1.00 0.09 H ATOM 84 3HG2 ILE 5 -8.368 -7.826 20.397 1.00 0.09 H ATOM 85 CD1 ILE 5 -6.091 -9.897 18.833 1.00 -0.07 C ATOM 86 1HD1 ILE 5 -6.383 -10.251 17.843 1.00 0.02 H ATOM 87 2HD1 ILE 5 -5.954 -8.815 18.804 1.00 0.02 H ATOM 88 3HD1 ILE 5 -5.145 -10.361 19.110 1.00 0.02 H ATOM 89 N ALA 6 -9.263 -12.552 21.575 1.00 -0.42 N ATOM 90 H ALA 6 -8.900 -11.996 22.341 1.00 0.27 H ATOM 91 CA ALA 6 -9.464 -13.976 21.827 1.00 0.03 C ATOM 92 HA ALA 6 -8.818 -14.544 21.170 1.00 0.08 H ATOM 93 C ALA 6 -10.911 -14.414 21.561 1.00 0.60 C ATOM 94 O ALA 6 -11.133 -15.554 21.154 1.00 -0.57 O ATOM 95 CB ALA 6 -9.068 -14.288 23.272 1.00 -0.18 C ATOM 96 1HB ALA 6 -9.197 -15.354 23.466 1.00 0.06 H ATOM 97 2HB ALA 6 -8.024 -14.017 23.440 1.00 0.06 H ATOM 98 3HB ALA 6 -9.698 -13.723 23.962 1.00 0.06 H ATOM 99 N GLU 7 -11.851 -13.485 21.696 1.00 -0.52 N ATOM 100 H GLU 7 -11.578 -12.562 22.032 1.00 0.29 H ATOM 101 CA GLU 7 -13.271 -13.675 21.378 1.00 0.04 C ATOM 102 HA GLU 7 -13.680 -14.416 22.065 1.00 0.11 H ATOM 103 C GLU 7 -13.558 -14.170 19.954 1.00 0.54 C ATOM 104 O GLU 7 -14.593 -14.771 19.704 1.00 -0.58 O ATOM 105 CB GLU 7 -13.998 -12.338 21.609 1.00 0.06 C ATOM 106 1HB GLU 7 -15.074 -12.507 21.600 1.00 -0.02 H ATOM 107 2HB GLU 7 -13.718 -11.976 22.598 1.00 -0.02 H ATOM 108 CG GLU 7 -13.664 -11.247 20.576 1.00 0.01 C ATOM 109 1HG GLU 7 -12.636 -11.385 20.239 1.00 -0.04 H ATOM 110 2HG GLU 7 -14.315 -11.366 19.709 1.00 -0.04 H ATOM 111 CD GLU 7 -13.786 -9.828 21.116 1.00 0.81 C ATOM 112 OE1 GLU 7 -12.824 -9.046 20.929 1.00 -0.57 O ATOM 113 OE2 GLU 7 -14.823 -9.448 21.701 1.00 -0.57 O ATOM 114 N GLY 8 -12.631 -13.962 19.025 1.00 -0.42 N ATOM 115 H GLY 8 -11.781 -13.466 19.278 1.00 0.27 H ATOM 116 CA GLY 8 -12.799 -14.461 17.668 1.00 -0.03 C ATOM 117 1HA GLY 8 -12.280 -15.411 17.572 1.00 0.07 H ATOM 118 2HA GLY 8 -13.858 -14.636 17.475 1.00 0.07 H ATOM 119 C GLY 8 -12.289 -13.532 16.593 1.00 0.60 C ATOM 120 O GLY 8 -11.843 -13.986 15.550 1.00 -0.57 O ATOM 121 N ILE 9 -12.299 -12.233 16.857 1.00 -0.42 N ATOM 122 H ILE 9 -12.649 -11.906 17.745 1.00 0.27 H ATOM 123 CA ILE 9 -11.877 -11.239 15.862 1.00 -0.06 C ATOM 124 HA ILE 9 -12.314 -11.541 14.910 1.00 0.09 H ATOM 125 C ILE 9 -10.363 -11.191 15.613 1.00 0.60 C ATOM 126 O ILE 9 -9.913 -10.567 14.669 1.00 -0.57 O ATOM 127 CB ILE 9 -12.478 -9.845 16.182 1.00 0.13 C ATOM 128 HB ILE 9 -12.223 -9.169 15.365 1.00 0.02 H ATOM 129 CG1 ILE 9 -11.905 -9.271 17.488 1.00 -0.04 C ATOM 130 1HG1 ILE 9 -12.168 -9.933 18.310 1.00 0.02 H ATOM 131 2HG1 ILE 9 -10.821 -9.249 17.405 1.00 0.02 H ATOM 132 CG2 ILE 9 -14.028 -9.960 16.248 1.00 -0.32 C ATOM 133 1HG2 ILE 9 -14.346 -10.473 17.157 1.00 0.09 H ATOM 134 2HG2 ILE 9 -14.474 -8.965 16.232 1.00 0.09 H ATOM 135 3HG2 ILE 9 -14.399 -10.507 15.380 1.00 0.09 H ATOM 136 CD1 ILE 9 -12.392 -7.853 17.844 1.00 -0.07 C ATOM 137 1HD1 ILE 9 -13.457 -7.867 18.077 1.00 0.02 H ATOM 138 2HD1 ILE 9 -11.856 -7.499 18.724 1.00 0.02 H ATOM 139 3HD1 ILE 9 -12.207 -7.172 17.014 1.00 0.02 H ATOM 140 N LYS 10 -9.623 -12.017 16.348 1.00 -0.35 N ATOM 141 H LYS 10 -10.050 -12.426 17.164 1.00 0.28 H ATOM 142 CA LYS 10 -8.252 -12.447 16.008 1.00 -0.24 C ATOM 143 HA LYS 10 -7.620 -11.567 15.867 1.00 0.14 H ATOM 144 C LYS 10 -8.128 -13.306 14.739 1.00 0.73 C ATOM 145 O LYS 10 -7.096 -13.932 14.490 1.00 -0.59 O ATOM 146 CB LYS 10 -7.711 -13.296 17.167 1.00 -0.01 C ATOM 147 1HB LYS 10 -6.662 -13.520 16.976 1.00 0.04 H ATOM 148 2HB LYS 10 -7.772 -12.719 18.085 1.00 0.04 H ATOM 149 CG LYS 10 -8.477 -14.619 17.356 1.00 0.02 C ATOM 150 1HG LYS 10 -9.520 -14.400 17.578 1.00 0.01 H ATOM 151 2HG LYS 10 -8.432 -15.199 16.439 1.00 0.01 H ATOM 152 CD LYS 10 -7.898 -15.469 18.464 1.00 -0.05 C ATOM 153 1HD LYS 10 -6.835 -15.621 18.274 1.00 0.06 H ATOM 154 2HD LYS 10 -8.011 -14.946 19.407 1.00 0.06 H ATOM 155 CE LYS 10 -8.591 -16.835 18.533 1.00 -0.01 C ATOM 156 1HE LYS 10 -8.404 -17.358 17.591 1.00 0.11 H ATOM 157 2HE LYS 10 -8.135 -17.415 19.338 1.00 0.11 H ATOM 158 NZ LYS 10 -10.080 -16.767 18.757 1.00 -0.38 N ATOM 159 1HZ LYS 10 -10.471 -17.699 18.781 1.00 0.17 H ATOM 160 2HZ LYS 10 -10.290 -16.308 19.641 1.00 0.17 H ATOM 161 3HZ LYS 10 -10.516 -16.246 18.009 1.00 0.17 H ATOM 162 N SER 11 -9.230 -13.480 14.031 1.00 -0.42 N ATOM 163 H SER 11 -10.071 -13.007 14.320 1.00 0.27 H ATOM 164 CA SER 11 -9.297 -14.296 12.825 1.00 -0.03 C ATOM 165 HA SER 11 -8.315 -14.334 12.352 1.00 0.08 H ATOM 166 C SER 11 -10.261 -13.567 11.902 1.00 0.60 C ATOM 167 O SER 11 -11.211 -14.132 11.365 1.00 -0.57 O ATOM 168 CB SER 11 -9.772 -15.708 13.163 1.00 0.21 C ATOM 169 1HB SER 11 -10.782 -15.664 13.572 1.00 0.04 H ATOM 170 2HB SER 11 -9.773 -16.317 12.259 1.00 0.04 H ATOM 171 OG SER 11 -8.896 -16.276 14.128 1.00 -0.65 O ATOM 172 HG SER 11 -8.074 -15.764 14.104 1.00 0.43 H ATOM 173 N LEU 12 -10.029 -12.266 11.817 1.00 -0.42 N ATOM 174 H LEU 12 -9.182 -11.898 12.265 1.00 0.27 H ATOM 175 CA LEU 12 -10.861 -11.330 11.056 1.00 -0.05 C ATOM 176 HA LEU 12 -11.236 -11.806 10.152 1.00 0.09 H ATOM 177 C LEU 12 -9.937 -10.182 10.677 1.00 0.60 C ATOM 178 O LEU 12 -9.927 -9.702 9.545 1.00 -0.57 O ATOM 179 CB LEU 12 -12.021 -10.812 11.918 1.00 -0.11 C ATOM 180 1HB LEU 12 -12.602 -11.671 12.253 1.00 0.05 H ATOM 181 2HB LEU 12 -11.595 -10.335 12.796 1.00 0.05 H ATOM 182 CG LEU 12 -12.980 -9.801 11.272 1.00 0.35 C ATOM 183 HG LEU 12 -12.404 -8.947 10.922 1.00 -0.04 H ATOM 184 CD1 LEU 12 -13.744 -10.391 10.085 1.00 -0.41 C ATOM 185 1HD1 LEU 12 -14.451 -9.657 9.699 1.00 0.10 H ATOM 186 2HD1 LEU 12 -13.041 -10.641 9.289 1.00 0.10 H ATOM 187 3HD1 LEU 12 -14.279 -11.291 10.389 1.00 0.10 H ATOM 188 CD2 LEU 12 -13.973 -9.303 12.323 1.00 -0.41 C ATOM 189 1HD2 LEU 12 -14.634 -8.560 11.877 1.00 0.10 H ATOM 190 2HD2 LEU 12 -14.566 -10.134 12.706 1.00 0.10 H ATOM 191 3HD2 LEU 12 -13.428 -8.836 13.144 1.00 0.10 H ATOM 192 N PHE 13 -9.079 -9.862 11.631 1.00 -0.42 N ATOM 193 H PHE 13 -9.216 -10.204 12.578 1.00 0.27 H ATOM 194 CA PHE 13 -7.799 -9.209 11.411 1.00 -0.00 C ATOM 195 HA PHE 13 -7.494 -9.276 10.369 1.00 0.10 H ATOM 196 C PHE 13 -6.892 -10.084 12.271 1.00 0.60 C ATOM 197 O PHE 13 -5.681 -9.823 12.404 1.00 -0.57 O ATOM 198 OXT PHE 13 -7.478 -11.051 12.822 1.00 -0.57 O ATOM 199 CB PHE 13 -7.830 -7.751 11.878 1.00 -0.03 C ATOM 200 1HB PHE 13 -6.822 -7.341 11.807 1.00 0.03 H ATOM 201 2HB PHE 13 -8.478 -7.188 11.208 1.00 0.03 H ATOM 202 CG PHE 13 -8.333 -7.573 13.287 1.00 0.01 C ATOM 203 CD1 PHE 13 -9.677 -7.232 13.520 1.00 -0.13 C ATOM 204 HD1 PHE 13 -10.355 -7.129 12.685 1.00 0.13 H ATOM 205 CD2 PHE 13 -7.466 -7.729 14.384 1.00 -0.13 C ATOM 206 HD2 PHE 13 -6.436 -8.013 14.214 1.00 0.13 H ATOM 207 CE1 PHE 13 -10.153 -7.019 14.836 1.00 -0.17 C ATOM 208 HE1 PHE 13 -11.185 -6.749 14.998 1.00 0.14 H ATOM 209 CE2 PHE 13 -7.927 -7.530 15.707 1.00 -0.17 C ATOM 210 HE2 PHE 13 -7.248 -7.655 16.536 1.00 0.14 H ATOM 211 CZ PHE 13 -9.272 -7.162 15.932 1.00 -0.11 C ATOM 212 HZ PHE 13 -9.626 -6.992 16.936 1.00 0.13 H TER 213 PHE 13 END
SEQUENCE	ILGKIAEGIKSLF
HELICITY	92.30	INSTAB. INDEX	-2.08	FLEXIBILITY	13.12
a HYD. MOM.	63.39	b HYD. MOM.	26.51	c HYD. MOM	4.73
a MEAN HYD. MOM.	4.88	b MEAN HYD. MOM.	2.04	c MEAN HYD. MOM.	0.36
CHARGE pH5	1.15	CHARGE pH7	1.00	CHARGE pH9	0.77
Δ CHARGE pH5-pH9	0.38	ISOELECTRIC POINT	8.59	BOMAN INDEX	-0.77
ΔG	5	CPP	-0,38	MLP	-6,57
MOLECULAR VOLUME		POLARITY
MIC E. coli	64	MIC P. aeruginosa	32	MIC S. typhimurium	200
MIC S. aureus	200	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+	S. epidermidis = 200
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.