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ID	427	NAME	UyCT1   Blast NCBI-PROT
LENGTH	14	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\GFWGKLWEGVKNAI.pdb REMARK YASARA Written on: Wed May 14 18:01:00 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 229 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 14 GLY PHE TRP GLY LYS LEU TRP GLU GLY VAL LYS ASN ALA SEQRES 2 14 ILE ATOM 1 N GLY 1 -12.327 -9.501 19.233 1.00 -0.42 N ATOM 2 1H GLY 1 -11.526 -8.886 19.263 1.00 -0.42 H ATOM 3 2H GLY 1 -12.943 -9.281 20.004 1.00 -0.42 H ATOM 4 3H GLY 1 -12.011 -10.456 19.322 1.00 0.27 H ATOM 5 CA GLY 1 -13.040 -9.326 17.957 1.00 -0.03 C ATOM 6 1HA GLY 1 -13.888 -10.007 17.922 1.00 0.07 H ATOM 7 2HA GLY 1 -13.393 -8.304 17.897 1.00 0.07 H ATOM 8 C GLY 1 -12.121 -9.598 16.799 1.00 0.60 C ATOM 9 O GLY 1 -10.927 -9.588 17.016 1.00 -0.57 O ATOM 10 N PHE 2 -12.609 -9.855 15.592 1.00 -0.42 N ATOM 11 H PHE 2 -13.601 -9.783 15.410 1.00 0.27 H ATOM 12 CA PHE 2 -11.737 -10.296 14.494 1.00 -0.00 C ATOM 13 HA PHE 2 -11.173 -11.160 14.845 1.00 0.10 H ATOM 14 C PHE 2 -10.702 -9.280 13.996 1.00 0.60 C ATOM 15 O PHE 2 -9.760 -9.638 13.298 1.00 -0.57 O ATOM 16 CB PHE 2 -12.603 -10.756 13.314 1.00 -0.03 C ATOM 17 1HB PHE 2 -11.952 -11.182 12.550 1.00 0.03 H ATOM 18 2HB PHE 2 -13.278 -11.539 13.661 1.00 0.03 H ATOM 19 CG PHE 2 -13.427 -9.656 12.692 1.00 0.01 C ATOM 20 CD1 PHE 2 -12.858 -8.781 11.747 1.00 -0.13 C ATOM 21 HD1 PHE 2 -11.825 -8.906 11.449 1.00 0.13 H ATOM 22 CD2 PHE 2 -14.784 -9.499 13.036 1.00 -0.13 C ATOM 23 HD2 PHE 2 -15.248 -10.180 13.736 1.00 0.13 H ATOM 24 CE1 PHE 2 -13.618 -7.732 11.177 1.00 -0.17 C ATOM 25 HE1 PHE 2 -13.165 -7.062 10.459 1.00 0.14 H ATOM 26 CE2 PHE 2 -15.563 -8.461 12.463 1.00 -0.17 C ATOM 27 HE2 PHE 2 -16.605 -8.352 12.728 1.00 0.14 H ATOM 28 CZ PHE 2 -14.974 -7.572 11.536 1.00 -0.11 C ATOM 29 HZ PHE 2 -15.562 -6.776 11.098 1.00 0.13 H ATOM 30 N TRP 3 -10.865 -8.019 14.366 1.00 -0.42 N ATOM 31 H TRP 3 -11.647 -7.788 14.955 1.00 0.27 H ATOM 32 CA TRP 3 -9.991 -6.916 13.965 1.00 -0.03 C ATOM 33 HA TRP 3 -9.763 -7.016 12.903 1.00 0.11 H ATOM 34 C TRP 3 -8.653 -6.894 14.724 1.00 0.60 C ATOM 35 O TRP 3 -8.335 -5.963 15.458 1.00 -0.57 O ATOM 36 CB TRP 3 -10.777 -5.613 14.161 1.00 -0.00 C ATOM 37 1HB TRP 3 -10.106 -4.762 14.042 1.00 0.03 H ATOM 38 2HB TRP 3 -11.533 -5.552 13.378 1.00 0.03 H ATOM 39 CG TRP 3 -11.486 -5.517 15.497 1.00 -0.14 C ATOM 40 CD1 TRP 3 -11.005 -4.965 16.641 1.00 -0.16 C ATOM 41 HD1 TRP 3 -10.016 -4.525 16.724 1.00 0.21 H ATOM 42 CD2 TRP 3 -12.816 -5.966 15.822 1.00 0.12 C ATOM 43 NE1 TRP 3 -11.922 -5.023 17.654 1.00 -0.34 N ATOM 44 HE1 TRP 3 -11.775 -4.652 18.584 1.00 0.34 H ATOM 45 CE2 TRP 3 -13.054 -5.629 17.186 1.00 0.14 C ATOM 46 CE3 TRP 3 -13.830 -6.631 15.102 1.00 -0.24 C ATOM 47 HE3 TRP 3 -13.684 -6.883 14.061 1.00 0.17 H ATOM 48 CZ2 TRP 3 -14.272 -5.918 17.834 1.00 -0.26 C ATOM 49 HZ2 TRP 3 -14.435 -5.629 18.863 1.00 0.16 H ATOM 50 CZ3 TRP 3 -15.052 -6.940 15.754 1.00 -0.20 C ATOM 51 HZ3 TRP 3 -15.841 -7.440 15.208 1.00 0.14 H ATOM 52 CH2 TRP 3 -15.260 -6.568 17.114 1.00 -0.11 C ATOM 53 HH2 TRP 3 -16.208 -6.789 17.588 1.00 0.14 H ATOM 54 N GLY 4 -7.895 -7.977 14.625 1.00 -0.42 N ATOM 55 H GLY 4 -8.224 -8.745 14.038 1.00 0.27 H ATOM 56 CA GLY 4 -6.613 -8.110 15.310 1.00 -0.03 C ATOM 57 1HA GLY 4 -6.005 -8.846 14.783 1.00 0.07 H ATOM 58 2HA GLY 4 -6.093 -7.152 15.281 1.00 0.07 H ATOM 59 C GLY 4 -6.745 -8.539 16.759 1.00 0.60 C ATOM 60 O GLY 4 -5.978 -9.353 17.269 1.00 -0.57 O ATOM 61 N LYS 5 -7.796 -8.063 17.412 1.00 -0.35 N ATOM 62 H LYS 5 -8.388 -7.406 16.913 1.00 0.28 H ATOM 63 CA LYS 5 -8.142 -8.398 18.800 1.00 -0.24 C ATOM 64 HA LYS 5 -7.234 -8.350 19.400 1.00 0.14 H ATOM 65 C LYS 5 -8.708 -9.811 18.960 1.00 0.73 C ATOM 66 O LYS 5 -9.517 -10.066 19.844 1.00 -0.59 O ATOM 67 CB LYS 5 -9.152 -7.361 19.324 1.00 -0.01 C ATOM 68 1HB LYS 5 -10.048 -7.416 18.706 1.00 0.04 H ATOM 69 2HB LYS 5 -9.428 -7.619 20.347 1.00 0.04 H ATOM 70 CG LYS 5 -8.663 -5.907 19.322 1.00 0.02 C ATOM 71 1HG LYS 5 -8.332 -5.625 18.323 1.00 0.01 H ATOM 72 2HG LYS 5 -9.495 -5.262 19.606 1.00 0.01 H ATOM 73 CD LYS 5 -7.524 -5.696 20.311 1.00 -0.05 C ATOM 74 1HD LYS 5 -7.864 -5.983 21.307 1.00 0.06 H ATOM 75 2HD LYS 5 -6.684 -6.332 20.033 1.00 0.06 H ATOM 76 CE LYS 5 -7.030 -4.256 20.353 1.00 -0.01 C ATOM 77 1HE LYS 5 -6.660 -3.976 19.364 1.00 0.11 H ATOM 78 2HE LYS 5 -7.850 -3.593 20.635 1.00 0.11 H ATOM 79 NZ LYS 5 -5.921 -4.151 21.363 1.00 -0.38 N ATOM 80 1HZ LYS 5 -5.479 -3.245 21.321 1.00 0.17 H ATOM 81 2HZ LYS 5 -6.280 -4.321 22.293 1.00 0.17 H ATOM 82 3HZ LYS 5 -5.227 -4.880 21.191 1.00 0.17 H ATOM 83 N LEU 6 -8.296 -10.719 18.092 1.00 -0.42 N ATOM 84 H LEU 6 -7.634 -10.431 17.384 1.00 0.27 H ATOM 85 CA LEU 6 -8.711 -12.115 18.132 1.00 -0.05 C ATOM 86 HA LEU 6 -9.678 -12.178 18.631 1.00 0.09 H ATOM 87 C LEU 6 -7.728 -12.919 18.976 1.00 0.60 C ATOM 88 O LEU 6 -8.136 -13.849 19.653 1.00 -0.57 O ATOM 89 CB LEU 6 -8.879 -12.702 16.720 1.00 -0.11 C ATOM 90 1HB LEU 6 -8.741 -13.781 16.803 1.00 0.05 H ATOM 91 2HB LEU 6 -9.924 -12.547 16.454 1.00 0.05 H ATOM 92 CG LEU 6 -8.057 -12.224 15.509 1.00 0.35 C ATOM 93 HG LEU 6 -8.209 -11.151 15.390 1.00 -0.04 H ATOM 94 CD1 LEU 6 -6.555 -12.486 15.610 1.00 -0.41 C ATOM 95 1HD1 LEU 6 -6.368 -13.544 15.811 1.00 0.10 H ATOM 96 2HD1 LEU 6 -6.067 -12.216 14.670 1.00 0.10 H ATOM 97 3HD1 LEU 6 -6.114 -11.883 16.397 1.00 0.10 H ATOM 98 CD2 LEU 6 -8.589 -12.916 14.257 1.00 -0.41 C ATOM 99 1HD2 LEU 6 -8.074 -12.527 13.376 1.00 0.10 H ATOM 100 2HD2 LEU 6 -8.427 -13.994 14.316 1.00 0.10 H ATOM 101 3HD2 LEU 6 -9.654 -12.718 14.136 1.00 0.10 H ATOM 102 N TRP 7 -6.471 -12.498 19.046 1.00 -0.42 N ATOM 103 H TRP 7 -6.148 -11.758 18.441 1.00 0.27 H ATOM 104 CA TRP 7 -5.532 -13.086 20.010 1.00 -0.03 C ATOM 105 HA TRP 7 -5.597 -14.175 19.977 1.00 0.11 H ATOM 106 C TRP 7 -5.954 -12.615 21.398 1.00 0.60 C ATOM 107 O TRP 7 -6.016 -13.364 22.364 1.00 -0.57 O ATOM 108 CB TRP 7 -4.097 -12.650 19.700 1.00 -0.00 C ATOM 109 1HB TRP 7 -3.845 -12.957 18.685 1.00 0.03 H ATOM 110 2HB TRP 7 -4.027 -11.564 19.763 1.00 0.03 H ATOM 111 CG TRP 7 -3.103 -13.253 20.651 1.00 -0.14 C ATOM 112 CD1 TRP 7 -2.497 -14.468 20.551 1.00 -0.16 C ATOM 113 HD1 TRP 7 -2.654 -15.158 19.733 1.00 0.21 H ATOM 114 CD2 TRP 7 -2.605 -12.678 21.874 1.00 0.12 C ATOM 115 NE1 TRP 7 -1.676 -14.709 21.621 1.00 -0.34 N ATOM 116 HE1 TRP 7 -1.136 -15.552 21.751 1.00 0.34 H ATOM 117 CE2 TRP 7 -1.729 -13.633 22.465 1.00 0.14 C ATOM 118 CE3 TRP 7 -2.811 -11.449 22.533 1.00 -0.24 C ATOM 119 HE3 TRP 7 -3.443 -10.700 22.092 1.00 0.17 H ATOM 120 CZ2 TRP 7 -1.083 -13.403 23.699 1.00 -0.26 C ATOM 121 HZ2 TRP 7 -0.426 -14.145 24.126 1.00 0.16 H ATOM 122 CZ3 TRP 7 -2.164 -11.210 23.773 1.00 -0.20 C ATOM 123 HZ3 TRP 7 -2.312 -10.270 24.283 1.00 0.14 H ATOM 124 CH2 TRP 7 -1.308 -12.198 24.343 1.00 -0.11 C ATOM 125 HH2 TRP 7 -0.820 -11.999 25.287 1.00 0.14 H ATOM 126 N GLU 8 -6.383 -11.364 21.453 1.00 -0.52 N ATOM 127 H GLU 8 -6.316 -10.789 20.633 1.00 0.29 H ATOM 128 CA GLU 8 -6.966 -10.794 22.665 1.00 0.04 C ATOM 129 HA GLU 8 -6.403 -11.152 23.528 1.00 0.11 H ATOM 130 C GLU 8 -8.422 -11.222 22.843 1.00 0.54 C ATOM 131 O GLU 8 -9.108 -10.716 23.724 1.00 -0.58 O ATOM 132 CB GLU 8 -6.886 -9.264 22.627 1.00 0.06 C ATOM 133 1HB GLU 8 -7.360 -8.911 21.712 1.00 -0.02 H ATOM 134 2HB GLU 8 -7.434 -8.862 23.477 1.00 -0.02 H ATOM 135 CG GLU 8 -5.465 -8.729 22.687 1.00 0.01 C ATOM 136 1HG GLU 8 -4.992 -9.092 23.601 1.00 -0.04 H ATOM 137 2HG GLU 8 -4.908 -9.100 21.828 1.00 -0.04 H ATOM 138 CD GLU 8 -5.426 -7.213 22.676 1.00 0.81 C ATOM 139 OE1 GLU 8 -6.118 -6.572 23.507 1.00 -0.57 O ATOM 140 OE2 GLU 8 -4.758 -6.636 21.800 1.00 -0.57 O ATOM 141 N GLY 9 -8.895 -12.172 22.045 1.00 -0.42 N ATOM 142 H GLY 9 -8.281 -12.618 21.371 1.00 0.27 H ATOM 143 CA GLY 9 -10.278 -12.623 22.110 1.00 -0.03 C ATOM 144 1HA GLY 9 -10.939 -11.762 22.025 1.00 0.07 H ATOM 145 2HA GLY 9 -10.475 -13.302 21.281 1.00 0.07 H ATOM 146 C GLY 9 -10.584 -13.333 23.411 1.00 0.60 C ATOM 147 O GLY 9 -11.730 -13.412 23.827 1.00 -0.57 O ATOM 148 N VAL 10 -9.534 -13.740 24.109 1.00 -0.42 N ATOM 149 H VAL 10 -8.614 -13.625 23.710 1.00 0.27 H ATOM 150 CA VAL 10 -9.620 -14.323 25.451 1.00 -0.09 C ATOM 151 HA VAL 10 -10.295 -15.179 25.420 1.00 0.10 H ATOM 152 C VAL 10 -10.171 -13.349 26.501 1.00 0.60 C ATOM 153 O VAL 10 -10.456 -13.731 27.629 1.00 -0.57 O ATOM 154 CB VAL 10 -8.212 -14.816 25.896 1.00 0.30 C ATOM 155 HB VAL 10 -8.298 -15.270 26.882 1.00 -0.03 H ATOM 156 CG1 VAL 10 -7.684 -15.882 24.919 1.00 -0.32 C ATOM 157 1HG1 VAL 10 -8.425 -16.674 24.801 1.00 0.08 H ATOM 158 2HG1 VAL 10 -7.461 -15.448 23.943 1.00 0.08 H ATOM 159 3HG1 VAL 10 -6.771 -16.321 25.322 1.00 0.08 H ATOM 160 CG2 VAL 10 -7.186 -13.658 25.972 1.00 -0.32 C ATOM 161 1HG2 VAL 10 -6.228 -14.050 26.318 1.00 0.08 H ATOM 162 2HG2 VAL 10 -7.039 -13.199 24.994 1.00 0.08 H ATOM 163 3HG2 VAL 10 -7.524 -12.909 26.687 1.00 0.08 H ATOM 164 N LYS 11 -10.292 -12.085 26.115 1.00 -0.35 N ATOM 165 H LYS 11 -9.958 -11.828 25.192 1.00 0.28 H ATOM 166 CA LYS 11 -10.891 -11.030 26.933 1.00 -0.24 C ATOM 167 HA LYS 11 -11.616 -11.471 27.625 1.00 0.14 H ATOM 168 C LYS 11 -11.639 -10.052 26.018 1.00 0.73 C ATOM 169 O LYS 11 -11.758 -8.855 26.310 1.00 -0.59 O ATOM 170 CB LYS 11 -9.788 -10.328 27.735 1.00 -0.01 C ATOM 171 1HB LYS 11 -10.244 -9.544 28.340 1.00 0.04 H ATOM 172 2HB LYS 11 -9.328 -11.055 28.405 1.00 0.04 H ATOM 173 CG LYS 11 -8.696 -9.717 26.865 1.00 0.02 C ATOM 174 1HG LYS 11 -8.199 -10.499 26.293 1.00 0.01 H ATOM 175 2HG LYS 11 -9.162 -9.021 26.172 1.00 0.01 H ATOM 176 CD LYS 11 -7.654 -8.979 27.684 1.00 -0.05 C ATOM 177 1HD LYS 11 -8.147 -8.228 28.303 1.00 0.06 H ATOM 178 2HD LYS 11 -7.132 -9.689 28.327 1.00 0.06 H ATOM 179 CE LYS 11 -6.655 -8.297 26.756 1.00 -0.01 C ATOM 180 1HE LYS 11 -5.857 -7.845 27.349 1.00 0.11 H ATOM 181 2HE LYS 11 -6.220 -9.043 26.086 1.00 0.11 H ATOM 182 NZ LYS 11 -7.345 -7.238 25.946 1.00 -0.38 N ATOM 183 1HZ LYS 11 -6.707 -6.857 25.247 1.00 0.17 H ATOM 184 2HZ LYS 11 -8.133 -7.643 25.459 1.00 0.17 H ATOM 185 3HZ LYS 11 -7.671 -6.495 26.546 1.00 0.17 H ATOM 186 N ASN 12 -12.030 -10.528 24.843 1.00 -0.42 N ATOM 187 H ASN 12 -11.926 -11.521 24.663 1.00 0.27 H ATOM 188 CA ASN 12 -12.686 -9.687 23.837 1.00 0.01 C ATOM 189 HA ASN 12 -13.361 -9.021 24.374 1.00 0.10 H ATOM 190 C ASN 12 -13.527 -10.498 22.846 1.00 0.60 C ATOM 191 O ASN 12 -13.576 -10.184 21.651 1.00 -0.57 O ATOM 192 CB ASN 12 -11.646 -8.843 23.077 1.00 -0.20 C ATOM 193 1HB ASN 12 -10.894 -8.495 23.782 1.00 0.08 H ATOM 194 2HB ASN 12 -11.155 -9.458 22.325 1.00 0.08 H ATOM 195 CG ASN 12 -12.254 -7.633 22.415 1.00 0.71 C ATOM 196 OD1 ASN 12 -12.122 -7.425 21.212 1.00 -0.59 O ATOM 197 ND2 ASN 12 -12.904 -6.809 23.190 1.00 -0.92 N ATOM 198 1HD2 ASN 12 -13.334 -5.995 22.786 1.00 0.42 H ATOM 199 2HD2 ASN 12 -12.979 -7.002 24.179 1.00 0.42 H ATOM 200 N ALA 13 -14.143 -11.562 23.333 1.00 -0.42 N ATOM 201 H ALA 13 -14.076 -11.752 24.345 1.00 0.27 H ATOM 202 CA ALA 13 -15.018 -12.440 22.547 1.00 0.03 C ATOM 203 HA ALA 13 -15.734 -11.843 21.983 1.00 0.08 H ATOM 204 C ALA 13 -15.758 -13.269 23.592 1.00 0.60 C ATOM 205 O ALA 13 -16.963 -13.493 23.505 1.00 -0.57 O ATOM 206 CB ALA 13 -14.217 -13.361 21.593 1.00 -0.18 C ATOM 207 1HB ALA 13 -13.562 -14.014 22.170 1.00 0.06 H ATOM 208 2HB ALA 13 -14.912 -13.979 21.024 1.00 0.06 H ATOM 209 3HB ALA 13 -13.621 -12.760 20.911 1.00 0.06 H ATOM 210 N ILE 14 -14.985 -13.645 24.599 1.00 -0.42 N ATOM 211 H ILE 14 -13.982 -13.565 24.512 1.00 0.27 H ATOM 212 CA ILE 14 -15.482 -13.989 25.926 1.00 -0.06 C ATOM 213 HA ILE 14 -16.570 -13.988 25.935 1.00 0.09 H ATOM 214 C ILE 14 -14.992 -12.829 26.786 1.00 0.60 C ATOM 215 O ILE 14 -15.372 -12.703 27.961 1.00 -0.57 O ATOM 216 OXT ILE 14 -14.205 -12.036 26.202 1.00 -0.57 O ATOM 217 CB ILE 14 -14.950 -15.361 26.419 1.00 0.13 C ATOM 218 HB ILE 14 -15.343 -15.527 27.424 1.00 0.02 H ATOM 219 CG1 ILE 14 -13.408 -15.362 26.495 1.00 -0.04 C ATOM 220 1HG1 ILE 14 -13.003 -15.300 25.486 1.00 0.02 H ATOM 221 2HG1 ILE 14 -13.082 -14.480 27.043 1.00 0.02 H ATOM 222 CG2 ILE 14 -15.477 -16.481 25.483 1.00 -0.32 C ATOM 223 1HG2 ILE 14 -15.024 -16.391 24.495 1.00 0.09 H ATOM 224 2HG2 ILE 14 -15.247 -17.459 25.901 1.00 0.09 H ATOM 225 3HG2 ILE 14 -16.560 -16.390 25.382 1.00 0.09 H ATOM 226 CD1 ILE 14 -12.790 -16.582 27.187 1.00 -0.07 C ATOM 227 1HD1 ILE 14 -13.222 -16.697 28.182 1.00 0.02 H ATOM 228 2HD1 ILE 14 -12.970 -17.481 26.600 1.00 0.02 H ATOM 229 3HD1 ILE 14 -11.715 -16.427 27.285 1.00 0.02 H TER 230 ILE 14 END
SEQUENCE	GFWGKLWEGVKNAI
HELICITY	85.70	INSTAB. INDEX	4.61	FLEXIBILITY	14.92
a HYD. MOM.	61.15	b HYD. MOM.	22.45	c HYD. MOM	4.27
a MEAN HYD. MOM.	4.37	b MEAN HYD. MOM.	1.60	c MEAN HYD. MOM.	0.30
CHARGE pH5	1.15	CHARGE pH7	1.00	CHARGE pH9	0.77
Δ CHARGE pH5-pH9	0.38	ISOELECTRIC POINT	8.59	BOMAN INDEX	-0.11
ΔG	5	CPP	-0,29	MLP	-3,27
MOLECULAR VOLUME		POLARITY
MIC E. coli	10	MIC P. aeruginosa	10	MIC S. typhimurium
MIC S. aureus	15	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Arthropoda	CLASS	Arachnida	ORDER	Scorpiones
FAMILY	Urodacidae	GENUS	Urodacus	SPECIES	Urodacus yaschenkoi
DATE	2013
TITLE PAPER	Characterization of the venom from the Australian scorpion Urodacus yaschenkoi: Molecular mass analysis of components, cDNA sequences and peptides with antimicrobial activity