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ID	351	NAME	UyCT2   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\FWGKLWEGVKNAI.pdb REMARK YASARA Written on: Wed May 14 17:07:54 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 222 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 PHE TRP GLY LYS LEU TRP GLU GLY VAL LYS ASN ALA ILE ATOM 1 N PHE 1 -10.433 -14.454 15.379 1.00 -0.42 N ATOM 2 1H PHE 1 -11.028 -14.510 14.563 1.00 -0.42 H ATOM 3 2H PHE 1 -10.066 -13.517 15.455 1.00 -0.42 H ATOM 4 3H PHE 1 -9.668 -15.108 15.285 1.00 0.27 H ATOM 5 CA PHE 1 -11.228 -14.784 16.583 1.00 -0.00 C ATOM 6 HA PHE 1 -12.076 -14.112 16.626 1.00 0.10 H ATOM 7 C PHE 1 -10.416 -14.595 17.865 1.00 0.60 C ATOM 8 O PHE 1 -10.594 -15.348 18.808 1.00 -0.57 O ATOM 9 CB PHE 1 -11.773 -16.215 16.438 1.00 -0.03 C ATOM 10 1HB PHE 1 -12.286 -16.509 17.354 1.00 0.03 H ATOM 11 2HB PHE 1 -12.510 -16.211 15.636 1.00 0.03 H ATOM 12 CG PHE 1 -10.725 -17.248 16.091 1.00 0.01 C ATOM 13 CD1 PHE 1 -10.025 -17.935 17.101 1.00 -0.13 C ATOM 14 HD1 PHE 1 -10.226 -17.721 18.142 1.00 0.13 H ATOM 15 CD2 PHE 1 -10.466 -17.573 14.744 1.00 -0.13 C ATOM 16 HD2 PHE 1 -11.012 -17.080 13.951 1.00 0.13 H ATOM 17 CE1 PHE 1 -9.066 -18.926 16.778 1.00 -0.17 C ATOM 18 HE1 PHE 1 -8.542 -19.449 17.566 1.00 0.14 H ATOM 19 CE2 PHE 1 -9.505 -18.558 14.404 1.00 -0.17 C ATOM 20 HE2 PHE 1 -9.316 -18.798 13.367 1.00 0.14 H ATOM 21 CZ PHE 1 -8.804 -19.236 15.425 1.00 -0.11 C ATOM 22 HZ PHE 1 -8.080 -19.998 15.172 1.00 0.13 H ATOM 23 N TRP 2 -9.527 -13.607 17.954 1.00 -0.42 N ATOM 24 H TRP 2 -9.473 -12.851 17.279 1.00 0.27 H ATOM 25 CA TRP 2 -8.490 -13.647 18.995 1.00 -0.03 C ATOM 26 HA TRP 2 -8.544 -14.615 19.493 1.00 0.11 H ATOM 27 C TRP 2 -8.595 -12.591 20.095 1.00 0.60 C ATOM 28 O TRP 2 -7.658 -12.392 20.858 1.00 -0.57 O ATOM 29 CB TRP 2 -7.125 -13.584 18.314 1.00 -0.00 C ATOM 30 1HB TRP 2 -7.005 -12.598 17.885 1.00 0.03 H ATOM 31 2HB TRP 2 -6.340 -13.749 19.051 1.00 0.03 H ATOM 32 CG TRP 2 -7.008 -14.606 17.222 1.00 -0.14 C ATOM 33 CD1 TRP 2 -6.751 -15.931 17.369 1.00 -0.16 C ATOM 34 HD1 TRP 2 -6.569 -16.413 18.323 1.00 0.21 H ATOM 35 CD2 TRP 2 -7.178 -14.404 15.805 1.00 0.12 C ATOM 36 NE1 TRP 2 -6.775 -16.582 16.168 1.00 -0.34 N ATOM 37 HE1 TRP 2 -6.609 -17.574 16.053 1.00 0.34 H ATOM 38 CE2 TRP 2 -7.069 -15.682 15.184 1.00 0.14 C ATOM 39 CE3 TRP 2 -7.476 -13.284 15.000 1.00 -0.24 C ATOM 40 HE3 TRP 2 -7.555 -12.301 15.434 1.00 0.17 H ATOM 41 CZ2 TRP 2 -7.269 -15.868 13.802 1.00 -0.26 C ATOM 42 HZ2 TRP 2 -7.185 -16.851 13.358 1.00 0.16 H ATOM 43 CZ3 TRP 2 -7.661 -13.465 13.606 1.00 -0.20 C ATOM 44 HZ3 TRP 2 -7.866 -12.610 12.974 1.00 0.14 H ATOM 45 CH2 TRP 2 -7.563 -14.762 13.025 1.00 -0.11 C ATOM 46 HH2 TRP 2 -7.709 -14.882 11.959 1.00 0.14 H ATOM 47 N GLY 3 -9.739 -11.924 20.182 1.00 -0.42 N ATOM 48 H GLY 3 -10.434 -12.066 19.467 1.00 0.27 H ATOM 49 CA GLY 3 -10.103 -11.105 21.338 1.00 -0.03 C ATOM 50 1HA GLY 3 -11.161 -10.864 21.241 1.00 0.07 H ATOM 51 2HA GLY 3 -10.014 -11.748 22.215 1.00 0.07 H ATOM 52 C GLY 3 -9.391 -9.806 21.695 1.00 0.60 C ATOM 53 O GLY 3 -10.037 -8.867 22.151 1.00 -0.57 O ATOM 54 N LYS 4 -8.081 -9.725 21.521 1.00 -0.35 N ATOM 55 H LYS 4 -7.597 -10.530 21.126 1.00 0.28 H ATOM 56 CA LYS 4 -7.301 -8.561 21.953 1.00 -0.24 C ATOM 57 HA LYS 4 -7.548 -8.351 22.994 1.00 0.14 H ATOM 58 C LYS 4 -7.566 -7.309 21.130 1.00 0.73 C ATOM 59 O LYS 4 -7.161 -7.215 19.972 1.00 -0.59 O ATOM 60 CB LYS 4 -5.810 -8.868 21.856 1.00 -0.01 C ATOM 61 1HB LYS 4 -5.559 -9.010 20.811 1.00 0.04 H ATOM 62 2HB LYS 4 -5.265 -7.995 22.213 1.00 0.04 H ATOM 63 CG LYS 4 -5.327 -10.094 22.616 1.00 0.02 C ATOM 64 1HG LYS 4 -5.575 -10.006 23.673 1.00 0.01 H ATOM 65 2HG LYS 4 -5.767 -10.999 22.201 1.00 0.01 H ATOM 66 CD LYS 4 -3.832 -10.125 22.434 1.00 -0.05 C ATOM 67 1HD LYS 4 -3.617 -10.132 21.365 1.00 0.06 H ATOM 68 2HD LYS 4 -3.431 -9.207 22.858 1.00 0.06 H ATOM 69 CE LYS 4 -3.106 -11.293 23.071 1.00 -0.01 C ATOM 70 1HE LYS 4 -3.299 -11.309 24.145 1.00 0.11 H ATOM 71 2HE LYS 4 -3.437 -12.228 22.616 1.00 0.11 H ATOM 72 NZ LYS 4 -1.638 -11.071 22.807 1.00 -0.38 N ATOM 73 1HZ LYS 4 -1.077 -11.817 23.188 1.00 0.17 H ATOM 74 2HZ LYS 4 -1.474 -10.985 21.806 1.00 0.17 H ATOM 75 3HZ LYS 4 -1.345 -10.178 23.196 1.00 0.17 H ATOM 76 N LEU 5 -8.239 -6.337 21.725 1.00 -0.42 N ATOM 77 H LEU 5 -8.577 -6.478 22.665 1.00 0.27 H ATOM 78 CA LEU 5 -8.560 -5.092 21.026 1.00 -0.05 C ATOM 79 HA LEU 5 -9.038 -5.336 20.082 1.00 0.09 H ATOM 80 C LEU 5 -7.324 -4.259 20.706 1.00 0.60 C ATOM 81 O LEU 5 -7.199 -3.711 19.621 1.00 -0.57 O ATOM 82 CB LEU 5 -9.536 -4.273 21.877 1.00 -0.11 C ATOM 83 1HB LEU 5 -10.381 -4.914 22.127 1.00 0.05 H ATOM 84 2HB LEU 5 -9.032 -4.010 22.807 1.00 0.05 H ATOM 85 CG LEU 5 -10.091 -2.973 21.268 1.00 0.35 C ATOM 86 HG LEU 5 -9.257 -2.312 21.038 1.00 -0.04 H ATOM 87 CD1 LEU 5 -10.890 -3.205 19.983 1.00 -0.41 C ATOM 88 1HD1 LEU 5 -11.719 -3.887 20.168 1.00 0.10 H ATOM 89 2HD1 LEU 5 -11.284 -2.253 19.622 1.00 0.10 H ATOM 90 3HD1 LEU 5 -10.240 -3.612 19.208 1.00 0.10 H ATOM 91 CD2 LEU 5 -10.979 -2.277 22.296 1.00 -0.41 C ATOM 92 1HD2 LEU 5 -11.833 -2.904 22.552 1.00 0.10 H ATOM 93 2HD2 LEU 5 -10.404 -2.062 23.198 1.00 0.10 H ATOM 94 3HD2 LEU 5 -11.338 -1.331 21.888 1.00 0.10 H ATOM 95 N TRP 6 -6.398 -4.199 21.648 1.00 -0.42 N ATOM 96 H TRP 6 -6.518 -4.726 22.496 1.00 0.27 H ATOM 97 CA TRP 6 -5.208 -3.357 21.534 1.00 -0.03 C ATOM 98 HA TRP 6 -5.506 -2.361 21.204 1.00 0.11 H ATOM 99 C TRP 6 -4.185 -3.880 20.524 1.00 0.60 C ATOM 100 O TRP 6 -3.327 -3.143 20.065 1.00 -0.57 O ATOM 101 CB TRP 6 -4.570 -3.243 22.921 1.00 -0.00 C ATOM 102 1HB TRP 6 -3.682 -2.614 22.853 1.00 0.03 H ATOM 103 2HB TRP 6 -5.282 -2.769 23.597 1.00 0.03 H ATOM 104 CG TRP 6 -4.185 -4.580 23.486 1.00 -0.14 C ATOM 105 CD1 TRP 6 -2.985 -5.194 23.360 1.00 -0.16 C ATOM 106 HD1 TRP 6 -2.135 -4.764 22.841 1.00 0.21 H ATOM 107 CD2 TRP 6 -5.003 -5.492 24.243 1.00 0.12 C ATOM 108 NE1 TRP 6 -2.988 -6.431 23.934 1.00 -0.34 N ATOM 109 HE1 TRP 6 -2.196 -7.077 23.881 1.00 0.34 H ATOM 110 CE2 TRP 6 -4.207 -6.643 24.515 1.00 0.14 C ATOM 111 CE3 TRP 6 -6.338 -5.466 24.703 1.00 -0.24 C ATOM 112 HE3 TRP 6 -6.957 -4.597 24.539 1.00 0.17 H ATOM 113 CZ2 TRP 6 -4.702 -7.749 25.235 1.00 -0.26 C ATOM 114 HZ2 TRP 6 -4.071 -8.599 25.442 1.00 0.16 H ATOM 115 CZ3 TRP 6 -6.849 -6.589 25.405 1.00 -0.20 C ATOM 116 HZ3 TRP 6 -7.869 -6.582 25.765 1.00 0.14 H ATOM 117 CH2 TRP 6 -6.018 -7.718 25.666 1.00 -0.11 C ATOM 118 HH2 TRP 6 -6.420 -8.560 26.213 1.00 0.14 H ATOM 119 N GLU 7 -4.303 -5.148 20.154 1.00 -0.52 N ATOM 120 H GLU 7 -5.017 -5.715 20.575 1.00 0.29 H ATOM 121 CA GLU 7 -3.439 -5.760 19.140 1.00 0.04 C ATOM 122 HA GLU 7 -2.589 -5.110 18.925 1.00 0.11 H ATOM 123 C GLU 7 -4.232 -5.928 17.842 1.00 0.54 C ATOM 124 O GLU 7 -3.789 -6.577 16.904 1.00 -0.58 O ATOM 125 CB GLU 7 -2.902 -7.103 19.653 1.00 0.06 C ATOM 126 1HB GLU 7 -3.681 -7.574 20.250 1.00 -0.02 H ATOM 127 2HB GLU 7 -2.672 -7.754 18.813 1.00 -0.02 H ATOM 128 CG GLU 7 -1.636 -6.962 20.498 1.00 0.01 C ATOM 129 1HG GLU 7 -0.809 -6.677 19.846 1.00 -0.04 H ATOM 130 2HG GLU 7 -1.783 -6.167 21.222 1.00 -0.04 H ATOM 131 CD GLU 7 -1.281 -8.242 21.244 1.00 0.81 C ATOM 132 OE1 GLU 7 -1.199 -9.320 20.617 1.00 -0.57 O ATOM 133 OE2 GLU 7 -1.165 -8.207 22.496 1.00 -0.57 O ATOM 134 N GLY 8 -5.436 -5.370 17.794 1.00 -0.42 N ATOM 135 H GLY 8 -5.779 -4.845 18.592 1.00 0.27 H ATOM 136 CA GLY 8 -6.276 -5.427 16.603 1.00 -0.03 C ATOM 137 1HA GLY 8 -7.034 -4.647 16.683 1.00 0.07 H ATOM 138 2HA GLY 8 -5.654 -5.197 15.738 1.00 0.07 H ATOM 139 C GLY 8 -6.982 -6.742 16.319 1.00 0.60 C ATOM 140 O GLY 8 -8.083 -6.760 15.773 1.00 -0.57 O ATOM 141 N VAL 9 -6.379 -7.853 16.715 1.00 -0.42 N ATOM 142 H VAL 9 -5.471 -7.752 17.160 1.00 0.27 H ATOM 143 CA VAL 9 -6.871 -9.215 16.465 1.00 -0.09 C ATOM 144 HA VAL 9 -7.066 -9.299 15.396 1.00 0.10 H ATOM 145 C VAL 9 -8.185 -9.602 17.165 1.00 0.60 C ATOM 146 O VAL 9 -8.755 -10.680 16.928 1.00 -0.57 O ATOM 147 CB VAL 9 -5.747 -10.235 16.800 1.00 0.30 C ATOM 148 HB VAL 9 -6.113 -11.230 16.580 1.00 -0.03 H ATOM 149 CG1 VAL 9 -4.519 -10.000 15.915 1.00 -0.32 C ATOM 150 1HG1 VAL 9 -4.806 -10.010 14.863 1.00 0.08 H ATOM 151 2HG1 VAL 9 -4.041 -9.046 16.143 1.00 0.08 H ATOM 152 3HG1 VAL 9 -3.791 -10.796 16.079 1.00 0.08 H ATOM 153 CG2 VAL 9 -5.341 -10.176 18.277 1.00 -0.32 C ATOM 154 1HG2 VAL 9 -6.205 -10.356 18.913 1.00 0.08 H ATOM 155 2HG2 VAL 9 -4.596 -10.948 18.478 1.00 0.08 H ATOM 156 3HG2 VAL 9 -4.903 -9.207 18.519 1.00 0.08 H ATOM 157 N LYS 10 -8.745 -8.673 17.929 1.00 -0.35 N ATOM 158 H LYS 10 -8.176 -7.887 18.235 1.00 0.28 H ATOM 159 CA LYS 10 -10.177 -8.684 18.239 1.00 -0.24 C ATOM 160 HA LYS 10 -10.419 -9.567 18.822 1.00 0.14 H ATOM 161 C LYS 10 -11.018 -8.739 16.977 1.00 0.73 C ATOM 162 O LYS 10 -11.989 -9.472 16.973 1.00 -0.59 O ATOM 163 CB LYS 10 -10.570 -7.423 19.026 1.00 -0.01 C ATOM 164 1HB LYS 10 -10.160 -7.505 20.025 1.00 0.04 H ATOM 165 2HB LYS 10 -10.096 -6.570 18.540 1.00 0.04 H ATOM 166 CG LYS 10 -12.076 -7.096 19.135 1.00 0.02 C ATOM 167 1HG LYS 10 -12.185 -6.148 19.660 1.00 0.01 H ATOM 168 2HG LYS 10 -12.469 -6.957 18.129 1.00 0.01 H ATOM 169 CD LYS 10 -12.930 -8.149 19.854 1.00 -0.05 C ATOM 170 1HD LYS 10 -12.802 -9.120 19.379 1.00 0.06 H ATOM 171 2HD LYS 10 -12.607 -8.223 20.893 1.00 0.06 H ATOM 172 CE LYS 10 -14.420 -7.780 19.808 1.00 -0.01 C ATOM 173 1HE LYS 10 -14.976 -8.510 20.401 1.00 0.11 H ATOM 174 2HE LYS 10 -14.548 -6.799 20.267 1.00 0.11 H ATOM 175 NZ LYS 10 -15.013 -7.748 18.418 1.00 -0.38 N ATOM 176 1HZ LYS 10 -15.018 -8.681 18.002 1.00 0.17 H ATOM 177 2HZ LYS 10 -15.975 -7.445 18.447 1.00 0.17 H ATOM 178 3HZ LYS 10 -14.486 -7.141 17.807 1.00 0.17 H ATOM 179 N ASN 11 -10.678 -7.971 15.950 1.00 -0.42 N ATOM 180 H ASN 11 -9.779 -7.488 15.973 1.00 0.27 H ATOM 181 CA ASN 11 -11.563 -7.680 14.812 1.00 0.01 C ATOM 182 HA ASN 11 -12.550 -7.449 15.220 1.00 0.10 H ATOM 183 C ASN 11 -11.762 -8.806 13.786 1.00 0.60 C ATOM 184 O ASN 11 -11.714 -8.606 12.578 1.00 -0.57 O ATOM 185 CB ASN 11 -11.052 -6.419 14.105 1.00 -0.20 C ATOM 186 1HB ASN 11 -10.683 -5.718 14.852 1.00 0.08 H ATOM 187 2HB ASN 11 -10.229 -6.682 13.442 1.00 0.08 H ATOM 188 CG ASN 11 -12.134 -5.723 13.318 1.00 0.71 C ATOM 189 OD1 ASN 11 -13.172 -5.380 13.857 1.00 -0.59 O ATOM 190 ND2 ASN 11 -11.898 -5.484 12.057 1.00 -0.92 N ATOM 191 1HD2 ASN 11 -12.598 -4.998 11.526 1.00 0.42 H ATOM 192 2HD2 ASN 11 -11.050 -5.816 11.634 1.00 0.42 H ATOM 193 N ALA 12 -11.951 -10.010 14.295 1.00 -0.42 N ATOM 194 H ALA 12 -11.959 -10.090 15.311 1.00 0.27 H ATOM 195 CA ALA 12 -12.238 -11.208 13.521 1.00 0.03 C ATOM 196 HA ALA 12 -12.781 -10.933 12.614 1.00 0.08 H ATOM 197 C ALA 12 -13.151 -12.064 14.413 1.00 0.60 C ATOM 198 O ALA 12 -13.045 -13.292 14.425 1.00 -0.57 O ATOM 199 CB ALA 12 -10.929 -11.916 13.147 1.00 -0.18 C ATOM 200 1HB ALA 12 -10.382 -11.291 12.437 1.00 0.06 H ATOM 201 2HB ALA 12 -10.316 -12.059 14.032 1.00 0.06 H ATOM 202 3HB ALA 12 -11.150 -12.872 12.670 1.00 0.06 H ATOM 203 N ILE 13 -13.940 -11.339 15.203 1.00 -0.42 N ATOM 204 H ILE 13 -13.823 -10.328 15.154 1.00 0.27 H ATOM 205 CA ILE 13 -15.073 -11.724 16.070 1.00 -0.06 C ATOM 206 HA ILE 13 -15.898 -12.124 15.483 1.00 0.09 H ATOM 207 C ILE 13 -15.455 -10.325 16.565 1.00 0.60 C ATOM 208 O ILE 13 -16.227 -10.158 17.525 1.00 -0.57 O ATOM 209 OXT ILE 13 -14.841 -9.376 16.023 1.00 -0.57 O ATOM 210 CB ILE 13 -14.806 -12.621 17.329 1.00 0.13 C ATOM 211 HB ILE 13 -15.632 -12.444 18.020 1.00 0.02 H ATOM 212 CG1 ILE 13 -13.532 -12.184 18.075 1.00 -0.04 C ATOM 213 1HG1 ILE 13 -12.664 -12.355 17.446 1.00 0.02 H ATOM 214 2HG1 ILE 13 -13.598 -11.114 18.263 1.00 0.02 H ATOM 215 CG2 ILE 13 -14.925 -14.116 16.961 1.00 -0.32 C ATOM 216 1HG2 ILE 13 -14.197 -14.392 16.211 1.00 0.09 H ATOM 217 2HG2 ILE 13 -14.802 -14.739 17.846 1.00 0.09 H ATOM 218 3HG2 ILE 13 -15.920 -14.304 16.552 1.00 0.09 H ATOM 219 CD1 ILE 13 -13.317 -12.874 19.426 1.00 -0.07 C ATOM 220 1HD1 ILE 13 -13.107 -13.934 19.282 1.00 0.02 H ATOM 221 2HD1 ILE 13 -12.481 -12.413 19.943 1.00 0.02 H ATOM 222 3HD1 ILE 13 -14.212 -12.766 20.041 1.00 0.02 H TER 223 ILE 13 END
SEQUENCE	FWGKLWEGVKNAI
HELICITY	92.30	INSTAB. INDEX	4.19	FLEXIBILITY	13.07
a HYD. MOM.	58.75	b HYD. MOM.	22.06	c HYD. MOM	4.42
a MEAN HYD. MOM.	4.52	b MEAN HYD. MOM.	1.70	c MEAN HYD. MOM.	0.34
CHARGE pH5	1.15	CHARGE pH7	1.00	CHARGE pH9	0.77
Δ CHARGE pH5-pH9	0.38	ISOELECTRIC POINT	8.59	BOMAN INDEX	-0.05
ΔG	4	CPP	-0,18	MLP	-3,88
MOLECULAR VOLUME		POLARITY
MIC E. coli	25	MIC P. aeruginosa	40	MIC S. typhimurium
MIC S. aureus		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