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ID	434	NAME	MB_22   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\GWLLLEYIPVIAAL.pdb REMARK YASARA Written on: Wed May 14 17:47:44 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 234 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 14 GLY TRP LEU LEU LEU GLU TYR ILE PRO VAL ILE ALA ALA SEQRES 2 14 LEU ATOM 1 N GLY 1 -10.142 -20.253 19.926 1.00 -0.42 N ATOM 2 1H GLY 1 -9.613 -21.108 19.829 1.00 -0.42 H ATOM 3 2H GLY 1 -10.960 -20.291 19.333 1.00 -0.42 H ATOM 4 3H GLY 1 -9.570 -19.468 19.648 1.00 0.27 H ATOM 5 CA GLY 1 -10.564 -20.081 21.338 1.00 -0.03 C ATOM 6 1HA GLY 1 -11.176 -20.932 21.637 1.00 0.07 H ATOM 7 2HA GLY 1 -9.681 -20.029 21.975 1.00 0.07 H ATOM 8 C GLY 1 -11.366 -18.818 21.499 1.00 0.60 C ATOM 9 O GLY 1 -11.604 -18.163 20.494 1.00 -0.57 O ATOM 10 N TRP 2 -11.759 -18.449 22.712 1.00 -0.42 N ATOM 11 H TRP 2 -11.512 -19.000 23.528 1.00 0.27 H ATOM 12 CA TRP 2 -12.569 -17.249 22.960 1.00 -0.03 C ATOM 13 HA TRP 2 -13.384 -17.219 22.235 1.00 0.11 H ATOM 14 C TRP 2 -11.781 -15.941 22.798 1.00 0.60 C ATOM 15 O TRP 2 -12.356 -14.859 22.792 1.00 -0.57 O ATOM 16 CB TRP 2 -13.194 -17.353 24.354 1.00 -0.00 C ATOM 17 1HB TRP 2 -13.749 -16.439 24.569 1.00 0.03 H ATOM 18 2HB TRP 2 -13.887 -18.195 24.371 1.00 0.03 H ATOM 19 CG TRP 2 -12.163 -17.564 25.406 1.00 -0.14 C ATOM 20 CD1 TRP 2 -11.515 -16.605 26.095 1.00 -0.16 C ATOM 21 HD1 TRP 2 -11.706 -15.543 25.997 1.00 0.21 H ATOM 22 CD2 TRP 2 -11.612 -18.810 25.875 1.00 0.12 C ATOM 23 NE1 TRP 2 -10.542 -17.126 26.895 1.00 -0.34 N ATOM 24 HE1 TRP 2 -9.901 -16.544 27.436 1.00 0.34 H ATOM 25 CE2 TRP 2 -10.562 -18.488 26.783 1.00 0.14 C ATOM 26 CE3 TRP 2 -11.866 -20.168 25.584 1.00 -0.24 C ATOM 27 HE3 TRP 2 -12.679 -20.446 24.930 1.00 0.17 H ATOM 28 CZ2 TRP 2 -9.746 -19.473 27.373 1.00 -0.26 C ATOM 29 HZ2 TRP 2 -8.952 -19.197 28.051 1.00 0.16 H ATOM 30 CZ3 TRP 2 -11.051 -21.166 26.182 1.00 -0.20 C ATOM 31 HZ3 TRP 2 -11.238 -22.210 25.975 1.00 0.14 H ATOM 32 CH2 TRP 2 -9.995 -20.801 27.069 1.00 -0.11 C ATOM 33 HH2 TRP 2 -9.385 -21.572 27.518 1.00 0.14 H ATOM 34 N LEU 3 -10.505 -16.068 22.451 1.00 -0.42 N ATOM 35 H LEU 3 -10.042 -16.932 22.659 1.00 0.27 H ATOM 36 CA LEU 3 -9.700 -15.009 21.823 1.00 -0.05 C ATOM 37 HA LEU 3 -9.654 -14.193 22.532 1.00 0.09 H ATOM 38 C LEU 3 -10.260 -14.411 20.526 1.00 0.60 C ATOM 39 O LEU 3 -9.793 -13.376 20.046 1.00 -0.57 O ATOM 40 CB LEU 3 -8.264 -15.514 21.621 1.00 -0.11 C ATOM 41 1HB LEU 3 -7.684 -14.696 21.200 1.00 0.05 H ATOM 42 2HB LEU 3 -7.866 -15.690 22.621 1.00 0.05 H ATOM 43 CG LEU 3 -7.950 -16.776 20.796 1.00 0.35 C ATOM 44 HG LEU 3 -8.539 -17.603 21.194 1.00 -0.04 H ATOM 45 CD1 LEU 3 -8.241 -16.669 19.295 1.00 -0.41 C ATOM 46 1HD1 LEU 3 -9.312 -16.586 19.123 1.00 0.10 H ATOM 47 2HD1 LEU 3 -7.749 -15.782 18.888 1.00 0.10 H ATOM 48 3HD1 LEU 3 -7.866 -17.548 18.770 1.00 0.10 H ATOM 49 CD2 LEU 3 -6.477 -17.123 20.984 1.00 -0.41 C ATOM 50 1HD2 LEU 3 -5.847 -16.315 20.605 1.00 0.10 H ATOM 51 2HD2 LEU 3 -6.258 -17.264 22.046 1.00 0.10 H ATOM 52 3HD2 LEU 3 -6.228 -18.043 20.455 1.00 0.10 H ATOM 53 N LEU 4 -11.336 -15.020 20.048 1.00 -0.42 N ATOM 54 H LEU 4 -11.594 -15.908 20.452 1.00 0.27 H ATOM 55 CA LEU 4 -12.254 -14.445 19.070 1.00 -0.05 C ATOM 56 HA LEU 4 -11.763 -14.336 18.104 1.00 0.09 H ATOM 57 C LEU 4 -12.755 -13.071 19.517 1.00 0.60 C ATOM 58 O LEU 4 -12.989 -12.199 18.695 1.00 -0.57 O ATOM 59 CB LEU 4 -13.448 -15.404 18.956 1.00 -0.11 C ATOM 60 1HB LEU 4 -13.063 -16.374 18.642 1.00 0.05 H ATOM 61 2HB LEU 4 -13.853 -15.524 19.961 1.00 0.05 H ATOM 62 CG LEU 4 -14.634 -15.050 18.044 1.00 0.35 C ATOM 63 HG LEU 4 -15.045 -14.093 18.360 1.00 -0.04 H ATOM 64 CD1 LEU 4 -14.237 -14.945 16.580 1.00 -0.41 C ATOM 65 1HD1 LEU 4 -13.758 -15.864 16.242 1.00 0.10 H ATOM 66 2HD1 LEU 4 -15.123 -14.755 15.972 1.00 0.10 H ATOM 67 3HD1 LEU 4 -13.557 -14.106 16.452 1.00 0.10 H ATOM 68 CD2 LEU 4 -15.723 -16.109 18.208 1.00 -0.41 C ATOM 69 1HD2 LEU 4 -16.045 -16.150 19.249 1.00 0.10 H ATOM 70 2HD2 LEU 4 -16.584 -15.841 17.594 1.00 0.10 H ATOM 71 3HD2 LEU 4 -15.356 -17.088 17.898 1.00 0.10 H ATOM 72 N LEU 5 -12.905 -12.891 20.822 1.00 -0.42 N ATOM 73 H LEU 5 -12.728 -13.665 21.454 1.00 0.27 H ATOM 74 CA LEU 5 -13.343 -11.623 21.399 1.00 -0.05 C ATOM 75 HA LEU 5 -13.662 -10.953 20.602 1.00 0.09 H ATOM 76 C LEU 5 -12.241 -10.921 22.189 1.00 0.60 C ATOM 77 O LEU 5 -12.193 -9.699 22.227 1.00 -0.57 O ATOM 78 CB LEU 5 -14.536 -11.881 22.326 1.00 -0.11 C ATOM 79 1HB LEU 5 -14.188 -12.500 23.153 1.00 0.05 H ATOM 80 2HB LEU 5 -14.854 -10.923 22.738 1.00 0.05 H ATOM 81 CG LEU 5 -15.767 -12.570 21.710 1.00 0.35 C ATOM 82 HG LEU 5 -15.462 -13.534 21.302 1.00 -0.04 H ATOM 83 CD1 LEU 5 -16.804 -12.834 22.799 1.00 -0.41 C ATOM 84 1HD1 LEU 5 -16.365 -13.451 23.583 1.00 0.10 H ATOM 85 2HD1 LEU 5 -17.144 -11.891 23.231 1.00 0.10 H ATOM 86 3HD1 LEU 5 -17.657 -13.363 22.374 1.00 0.10 H ATOM 87 CD2 LEU 5 -16.404 -11.755 20.581 1.00 -0.41 C ATOM 88 1HD2 LEU 5 -16.691 -10.767 20.944 1.00 0.10 H ATOM 89 2HD2 LEU 5 -15.697 -11.645 19.757 1.00 0.10 H ATOM 90 3HD2 LEU 5 -17.287 -12.272 20.206 1.00 0.10 H ATOM 91 N GLU 6 -11.360 -11.679 22.830 1.00 -0.52 N ATOM 92 H GLU 6 -11.444 -12.684 22.807 1.00 0.29 H ATOM 93 CA GLU 6 -10.307 -11.071 23.655 1.00 0.04 C ATOM 94 HA GLU 6 -10.761 -10.360 24.346 1.00 0.11 H ATOM 95 C GLU 6 -9.239 -10.353 22.840 1.00 0.54 C ATOM 96 O GLU 6 -8.666 -9.360 23.278 1.00 -0.58 O ATOM 97 CB GLU 6 -9.533 -12.131 24.448 1.00 0.06 C ATOM 98 1HB GLU 6 -8.993 -12.742 23.732 1.00 -0.02 H ATOM 99 2HB GLU 6 -8.790 -11.629 25.067 1.00 -0.02 H ATOM 100 CG GLU 6 -10.347 -13.056 25.331 1.00 0.01 C ATOM 101 1HG GLU 6 -10.775 -12.484 26.155 1.00 -0.04 H ATOM 102 2HG GLU 6 -11.158 -13.490 24.748 1.00 -0.04 H ATOM 103 CD GLU 6 -9.488 -14.191 25.870 1.00 0.81 C ATOM 104 OE1 GLU 6 -8.981 -14.988 25.045 1.00 -0.57 O ATOM 105 OE2 GLU 6 -9.376 -14.349 27.103 1.00 -0.57 O ATOM 106 N TYR 7 -8.895 -10.932 21.698 1.00 -0.42 N ATOM 107 H TYR 7 -9.460 -11.686 21.330 1.00 0.27 H ATOM 108 CA TYR 7 -7.636 -10.604 21.034 1.00 -0.00 C ATOM 109 HA TYR 7 -7.145 -9.798 21.576 1.00 0.09 H ATOM 110 C TYR 7 -7.779 -10.147 19.594 1.00 0.60 C ATOM 111 O TYR 7 -7.345 -9.050 19.247 1.00 -0.57 O ATOM 112 CB TYR 7 -6.714 -11.821 21.093 1.00 -0.01 C ATOM 113 1HB TYR 7 -6.601 -12.120 22.135 1.00 0.03 H ATOM 114 2HB TYR 7 -7.171 -12.642 20.546 1.00 0.03 H ATOM 115 CG TYR 7 -5.343 -11.557 20.512 1.00 -0.00 C ATOM 116 CD1 TYR 7 -4.383 -10.825 21.239 1.00 -0.19 C ATOM 117 HD1 TYR 7 -4.626 -10.455 22.226 1.00 0.17 H ATOM 118 CD2 TYR 7 -5.000 -12.030 19.229 1.00 -0.19 C ATOM 119 HD2 TYR 7 -5.718 -12.596 18.654 1.00 0.17 H ATOM 120 CE1 TYR 7 -3.098 -10.564 20.690 1.00 -0.23 C ATOM 121 HE1 TYR 7 -2.374 -9.995 21.252 1.00 0.17 H ATOM 122 CE2 TYR 7 -3.717 -11.774 18.679 1.00 -0.23 C ATOM 123 HE2 TYR 7 -3.461 -12.134 17.694 1.00 0.17 H ATOM 124 CZ TYR 7 -2.783 -11.041 19.413 1.00 0.32 C ATOM 125 OH TYR 7 -1.553 -10.782 18.866 1.00 -0.56 O ATOM 126 HH TYR 7 -0.992 -10.266 19.448 1.00 0.40 H ATOM 127 N ILE 8 -8.396 -10.947 18.738 1.00 -0.42 N ATOM 128 H ILE 8 -8.807 -11.824 19.042 1.00 0.27 H ATOM 129 CA ILE 8 -8.455 -10.558 17.330 1.00 -0.06 C ATOM 130 HA ILE 8 -7.422 -10.343 17.062 1.00 0.09 H ATOM 131 C ILE 8 -9.206 -9.247 17.022 1.00 0.60 C ATOM 132 O ILE 8 -8.784 -8.548 16.103 1.00 -0.57 O ATOM 133 CB ILE 8 -8.872 -11.726 16.390 1.00 0.13 C ATOM 134 HB ILE 8 -8.658 -11.412 15.368 1.00 0.02 H ATOM 135 CG1 ILE 8 -10.374 -12.039 16.475 1.00 -0.04 C ATOM 136 1HG1 ILE 8 -10.594 -12.438 17.463 1.00 0.02 H ATOM 137 2HG1 ILE 8 -10.932 -11.114 16.350 1.00 0.02 H ATOM 138 CG2 ILE 8 -8.008 -12.982 16.694 1.00 -0.32 C ATOM 139 1HG2 ILE 8 -8.284 -13.418 17.655 1.00 0.09 H ATOM 140 2HG2 ILE 8 -8.152 -13.727 15.912 1.00 0.09 H ATOM 141 3HG2 ILE 8 -6.952 -12.707 16.706 1.00 0.09 H ATOM 142 CD1 ILE 8 -10.886 -13.023 15.420 1.00 -0.07 C ATOM 143 1HD1 ILE 8 -10.540 -12.721 14.430 1.00 0.02 H ATOM 144 2HD1 ILE 8 -10.534 -14.031 15.640 1.00 0.02 H ATOM 145 3HD1 ILE 8 -11.974 -13.015 15.426 1.00 0.02 H ATOM 146 N PRO 9 -10.258 -8.851 17.782 1.00 -0.25 N ATOM 147 CA PRO 9 -10.724 -7.519 17.377 1.00 -0.03 C ATOM 148 HA PRO 9 -10.811 -7.452 16.292 1.00 0.06 H ATOM 149 C PRO 9 -9.864 -6.360 17.890 1.00 0.59 C ATOM 150 O PRO 9 -9.861 -5.295 17.288 1.00 -0.57 O ATOM 151 CB PRO 9 -12.127 -7.457 17.984 1.00 -0.01 C ATOM 152 1HB PRO 9 -12.420 -6.428 18.189 1.00 0.03 H ATOM 153 2HB PRO 9 -12.841 -7.934 17.312 1.00 0.03 H ATOM 154 CG PRO 9 -12.010 -8.234 19.228 1.00 0.02 C ATOM 155 1HG PRO 9 -11.556 -7.623 20.007 1.00 0.02 H ATOM 156 2HG PRO 9 -12.985 -8.597 19.553 1.00 0.02 H ATOM 157 CD PRO 9 -11.102 -9.381 18.876 1.00 0.02 C ATOM 158 1HD PRO 9 -10.506 -9.668 19.741 1.00 0.04 H ATOM 159 2HD PRO 9 -11.685 -10.222 18.512 1.00 0.04 H ATOM 160 N VAL 10 -9.150 -6.522 19.000 1.00 -0.42 N ATOM 161 H VAL 10 -9.113 -7.417 19.466 1.00 0.27 H ATOM 162 CA VAL 10 -8.460 -5.378 19.602 1.00 -0.09 C ATOM 163 HA VAL 10 -9.095 -4.505 19.453 1.00 0.10 H ATOM 164 C VAL 10 -7.153 -5.079 18.886 1.00 0.60 C ATOM 165 O VAL 10 -6.716 -3.943 18.848 1.00 -0.57 O ATOM 166 CB VAL 10 -8.250 -5.506 21.141 1.00 0.30 C ATOM 167 HB VAL 10 -7.816 -4.574 21.498 1.00 -0.03 H ATOM 168 CG1 VAL 10 -9.600 -5.704 21.850 1.00 -0.32 C ATOM 169 1HG1 VAL 10 -10.291 -4.912 21.557 1.00 0.08 H ATOM 170 2HG1 VAL 10 -10.032 -6.674 21.600 1.00 0.08 H ATOM 171 3HG1 VAL 10 -9.453 -5.657 22.929 1.00 0.08 H ATOM 172 CG2 VAL 10 -7.305 -6.647 21.528 1.00 -0.32 C ATOM 173 1HG2 VAL 10 -7.132 -6.625 22.605 1.00 0.08 H ATOM 174 2HG2 VAL 10 -7.747 -7.607 21.275 1.00 0.08 H ATOM 175 3HG2 VAL 10 -6.346 -6.537 21.022 1.00 0.08 H ATOM 176 N ILE 11 -6.579 -6.062 18.208 1.00 -0.42 N ATOM 177 H ILE 11 -6.953 -7.002 18.262 1.00 0.27 H ATOM 178 CA ILE 11 -5.393 -5.815 17.380 1.00 -0.06 C ATOM 179 HA ILE 11 -4.719 -5.164 17.938 1.00 0.09 H ATOM 180 C ILE 11 -5.747 -5.070 16.089 1.00 0.60 C ATOM 181 O ILE 11 -4.873 -4.740 15.296 1.00 -0.57 O ATOM 182 CB ILE 11 -4.616 -7.126 17.069 1.00 0.13 C ATOM 183 HB ILE 11 -3.739 -6.864 16.476 1.00 0.02 H ATOM 184 CG1 ILE 11 -5.481 -8.103 16.251 1.00 -0.04 C ATOM 185 1HG1 ILE 11 -6.302 -8.437 16.877 1.00 0.02 H ATOM 186 2HG1 ILE 11 -5.902 -7.572 15.398 1.00 0.02 H ATOM 187 CG2 ILE 11 -4.120 -7.762 18.392 1.00 -0.32 C ATOM 188 1HG2 ILE 11 -3.602 -7.012 18.990 1.00 0.09 H ATOM 189 2HG2 ILE 11 -4.956 -8.163 18.966 1.00 0.09 H ATOM 190 3HG2 ILE 11 -3.422 -8.568 18.171 1.00 0.09 H ATOM 191 CD1 ILE 11 -4.757 -9.343 15.716 1.00 -0.07 C ATOM 192 1HD1 ILE 11 -3.899 -9.040 15.114 1.00 0.02 H ATOM 193 2HD1 ILE 11 -4.423 -9.970 16.541 1.00 0.02 H ATOM 194 3HD1 ILE 11 -5.444 -9.916 15.093 1.00 0.02 H ATOM 195 N ALA 12 -7.032 -4.797 15.896 1.00 -0.42 N ATOM 196 H ALA 12 -7.713 -5.124 16.568 1.00 0.27 H ATOM 197 CA ALA 12 -7.529 -4.010 14.773 1.00 0.03 C ATOM 198 HA ALA 12 -6.691 -3.684 14.156 1.00 0.08 H ATOM 199 C ALA 12 -8.263 -2.759 15.284 1.00 0.60 C ATOM 200 O ALA 12 -8.988 -2.114 14.523 1.00 -0.57 O ATOM 201 CB ALA 12 -8.461 -4.890 13.924 1.00 -0.18 C ATOM 202 1HB ALA 12 -8.804 -4.324 13.058 1.00 0.06 H ATOM 203 2HB ALA 12 -7.922 -5.776 13.586 1.00 0.06 H ATOM 204 3HB ALA 12 -9.323 -5.194 14.519 1.00 0.06 H ATOM 205 N ALA 13 -8.130 -2.459 16.573 1.00 -0.42 N ATOM 206 H ALA 13 -7.502 -3.001 17.157 1.00 0.27 H ATOM 207 CA ALA 13 -8.879 -1.371 17.207 1.00 0.03 C ATOM 208 HA ALA 13 -9.091 -0.617 16.448 1.00 0.08 H ATOM 209 C ALA 13 -8.097 -0.675 18.333 1.00 0.60 C ATOM 210 O ALA 13 -8.693 -0.209 19.310 1.00 -0.57 O ATOM 211 CB ALA 13 -10.217 -1.921 17.738 1.00 -0.18 C ATOM 212 1HB ALA 13 -10.825 -1.098 18.112 1.00 0.06 H ATOM 213 2HB ALA 13 -10.749 -2.427 16.932 1.00 0.06 H ATOM 214 3HB ALA 13 -10.027 -2.626 18.546 1.00 0.06 H ATOM 215 N LEU 14 -6.779 -0.629 18.199 1.00 -0.42 N ATOM 216 H LEU 14 -6.332 -0.976 17.356 1.00 0.27 H ATOM 217 CA LEU 14 -5.866 -0.002 19.155 1.00 -0.05 C ATOM 218 HA LEU 14 -6.347 0.818 19.683 1.00 0.09 H ATOM 219 C LEU 14 -4.778 0.543 18.245 1.00 0.60 C ATOM 220 O LEU 14 -3.949 1.372 18.666 1.00 -0.57 O ATOM 221 OXT LEU 14 -4.797 0.079 17.081 1.00 -0.57 O ATOM 222 CB LEU 14 -5.270 -1.028 20.133 1.00 -0.11 C ATOM 223 1HB LEU 14 -4.881 -1.850 19.533 1.00 0.05 H ATOM 224 2HB LEU 14 -4.419 -0.550 20.617 1.00 0.05 H ATOM 225 CG LEU 14 -6.160 -1.624 21.232 1.00 0.35 C ATOM 226 HG LEU 14 -7.040 -2.074 20.775 1.00 -0.04 H ATOM 227 CD1 LEU 14 -5.389 -2.719 21.965 1.00 -0.41 C ATOM 228 1HD1 LEU 14 -4.494 -2.303 22.426 1.00 0.10 H ATOM 229 2HD1 LEU 14 -6.025 -3.164 22.728 1.00 0.10 H ATOM 230 3HD1 LEU 14 -5.107 -3.493 21.250 1.00 0.10 H ATOM 231 CD2 LEU 14 -6.624 -0.566 22.229 1.00 -0.41 C ATOM 232 1HD2 LEU 14 -5.765 -0.053 22.660 1.00 0.10 H ATOM 233 2HD2 LEU 14 -7.252 0.159 21.707 1.00 0.10 H ATOM 234 3HD2 LEU 14 -7.214 -1.032 23.014 1.00 0.10 H TER 235 LEU 14 END
SEQUENCE	GWLLLEYIPVIAAL
HELICITY	85.70	INSTAB. INDEX	38.61	FLEXIBILITY	10.49
a HYD. MOM.	22.81	b HYD. MOM.	12.28	c HYD. MOM	1.59
a MEAN HYD. MOM.	1.63	b MEAN HYD. MOM.	0.88	c MEAN HYD. MOM.	0.11
CHARGE pH5	-0.85	CHARGE pH7	-1.00	CHARGE pH9	-1.26
Δ CHARGE pH5-pH9	0.41	ISOELECTRIC POINT	4.00	BOMAN INDEX	-2.39
ΔG	-4,58	CPP	-0,54	MLP	3
MOLECULAR VOLUME		POLARITY
MIC E. coli	0,41	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	0,54	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	1998
TITLE PAPER	Patenting computer-designed peptides.