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ID	146	NAME	PuroB   Blast NCBI-PROT
LENGTH	12	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\FPVTWPTKWWKG.pdb REMARK YASARA Written on: Wed May 14 15:51:56 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 218 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 12 PHE PRO VAL THR TRP PRO THR LYS TRP TRP LYS GLY ATOM 1 N PHE 1 -13.192 -10.893 17.265 1.00 -0.42 N ATOM 2 1H PHE 1 -13.258 -11.595 17.990 1.00 -0.42 H ATOM 3 2H PHE 1 -14.027 -10.908 16.699 1.00 -0.42 H ATOM 4 3H PHE 1 -12.393 -11.103 16.683 1.00 0.27 H ATOM 5 CA PHE 1 -13.018 -9.550 17.876 1.00 -0.00 C ATOM 6 HA PHE 1 -13.901 -9.307 18.463 1.00 0.10 H ATOM 7 C PHE 1 -12.840 -8.522 16.783 1.00 0.60 C ATOM 8 O PHE 1 -12.386 -8.889 15.707 1.00 -0.57 O ATOM 9 CB PHE 1 -11.785 -9.522 18.787 1.00 -0.03 C ATOM 10 1HB PHE 1 -11.171 -10.396 18.590 1.00 0.03 H ATOM 11 2HB PHE 1 -11.191 -8.639 18.551 1.00 0.03 H ATOM 12 CG PHE 1 -12.127 -9.483 20.246 1.00 0.01 C ATOM 13 CD1 PHE 1 -12.201 -8.253 20.921 1.00 -0.13 C ATOM 14 HD1 PHE 1 -11.965 -7.338 20.400 1.00 0.13 H ATOM 15 CD2 PHE 1 -12.413 -10.668 20.945 1.00 -0.13 C ATOM 16 HD2 PHE 1 -12.348 -11.625 20.444 1.00 0.13 H ATOM 17 CE1 PHE 1 -12.595 -8.190 22.276 1.00 -0.17 C ATOM 18 HE1 PHE 1 -12.671 -7.234 22.775 1.00 0.14 H ATOM 19 CE2 PHE 1 -12.804 -10.624 22.307 1.00 -0.17 C ATOM 20 HE2 PHE 1 -13.039 -11.541 22.833 1.00 0.14 H ATOM 21 CZ PHE 1 -12.900 -9.381 22.973 1.00 -0.11 C ATOM 22 HZ PHE 1 -13.215 -9.344 24.007 1.00 0.13 H ATOM 23 N PRO 2 -13.211 -7.249 17.020 1.00 -0.25 N ATOM 24 CA PRO 2 -12.812 -6.270 16.000 1.00 -0.03 C ATOM 25 HA PRO 2 -13.267 -6.505 15.038 1.00 0.06 H ATOM 26 C PRO 2 -11.293 -6.190 15.878 1.00 0.59 C ATOM 27 O PRO 2 -10.579 -6.449 16.848 1.00 -0.57 O ATOM 28 CB PRO 2 -13.352 -4.949 16.557 1.00 -0.01 C ATOM 29 1HB PRO 2 -12.571 -4.442 17.120 1.00 0.03 H ATOM 30 2HB PRO 2 -13.727 -4.310 15.758 1.00 0.03 H ATOM 31 CG PRO 2 -14.447 -5.348 17.476 1.00 0.02 C ATOM 32 1HG PRO 2 -14.651 -4.565 18.207 1.00 0.02 H ATOM 33 2HG PRO 2 -15.344 -5.591 16.906 1.00 0.02 H ATOM 34 CD PRO 2 -13.900 -6.578 18.138 1.00 0.02 C ATOM 35 1HD PRO 2 -13.188 -6.310 18.919 1.00 0.04 H ATOM 36 2HD PRO 2 -14.709 -7.190 18.537 1.00 0.04 H ATOM 37 N VAL 3 -10.799 -5.791 14.715 1.00 -0.42 N ATOM 38 H VAL 3 -11.417 -5.571 13.949 1.00 0.27 H ATOM 39 CA VAL 3 -9.356 -5.713 14.474 1.00 -0.09 C ATOM 40 HA VAL 3 -8.920 -6.653 14.797 1.00 0.10 H ATOM 41 C VAL 3 -8.657 -4.616 15.273 1.00 0.60 C ATOM 42 O VAL 3 -7.441 -4.629 15.431 1.00 -0.57 O ATOM 43 CB VAL 3 -9.044 -5.547 12.961 1.00 0.30 C ATOM 44 HB VAL 3 -7.963 -5.521 12.834 1.00 -0.03 H ATOM 45 CG1 VAL 3 -9.589 -6.747 12.173 1.00 -0.32 C ATOM 46 1HG1 VAL 3 -10.678 -6.778 12.195 1.00 0.08 H ATOM 47 2HG1 VAL 3 -9.260 -6.680 11.134 1.00 0.08 H ATOM 48 3HG1 VAL 3 -9.196 -7.674 12.593 1.00 0.08 H ATOM 49 CG2 VAL 3 -9.635 -4.243 12.389 1.00 -0.32 C ATOM 50 1HG2 VAL 3 -10.721 -4.234 12.463 1.00 0.08 H ATOM 51 2HG2 VAL 3 -9.224 -3.382 12.918 1.00 0.08 H ATOM 52 3HG2 VAL 3 -9.357 -4.154 11.338 1.00 0.08 H ATOM 53 N THR 4 -9.443 -3.719 15.854 1.00 -0.42 N ATOM 54 H THR 4 -10.437 -3.768 15.717 1.00 0.27 H ATOM 55 CA THR 4 -8.949 -2.670 16.745 1.00 -0.04 C ATOM 56 HA THR 4 -8.079 -2.186 16.299 1.00 0.10 H ATOM 57 C THR 4 -8.528 -3.232 18.099 1.00 0.60 C ATOM 58 O THR 4 -7.912 -2.545 18.906 1.00 -0.57 O ATOM 59 CB THR 4 -10.049 -1.625 16.980 1.00 0.37 C ATOM 60 HB THR 4 -9.726 -0.912 17.739 1.00 0.00 H ATOM 61 OG1 THR 4 -11.242 -2.296 17.397 1.00 -0.68 O ATOM 62 HG1 THR 4 -11.825 -1.634 17.779 1.00 0.41 H ATOM 63 CG2 THR 4 -10.394 -0.879 15.697 1.00 -0.24 C ATOM 64 1HG2 THR 4 -10.818 -1.559 14.959 1.00 0.06 H ATOM 65 2HG2 THR 4 -11.121 -0.098 15.920 1.00 0.06 H ATOM 66 3HG2 THR 4 -9.496 -0.413 15.289 1.00 0.06 H ATOM 67 N TRP 5 -8.785 -4.516 18.309 1.00 -0.42 N ATOM 68 H TRP 5 -9.350 -5.025 17.639 1.00 0.27 H ATOM 69 CA TRP 5 -8.174 -5.271 19.396 1.00 -0.03 C ATOM 70 HA TRP 5 -7.634 -4.602 20.065 1.00 0.11 H ATOM 71 C TRP 5 -7.198 -6.273 18.783 1.00 0.60 C ATOM 72 O TRP 5 -7.510 -7.465 18.696 1.00 -0.57 O ATOM 73 CB TRP 5 -9.245 -6.015 20.187 1.00 -0.00 C ATOM 74 1HB TRP 5 -9.865 -6.594 19.503 1.00 0.03 H ATOM 75 2HB TRP 5 -8.748 -6.697 20.873 1.00 0.03 H ATOM 76 CG TRP 5 -10.115 -5.111 20.989 1.00 -0.14 C ATOM 77 CD1 TRP 5 -11.351 -4.647 20.664 1.00 -0.16 C ATOM 78 HD1 TRP 5 -11.852 -4.865 19.730 1.00 0.21 H ATOM 79 CD2 TRP 5 -9.812 -4.532 22.270 1.00 0.12 C ATOM 80 NE1 TRP 5 -11.871 -3.869 21.662 1.00 -0.34 N ATOM 81 HE1 TRP 5 -12.771 -3.409 21.625 1.00 0.34 H ATOM 82 CE2 TRP 5 -10.961 -3.798 22.681 1.00 0.14 C ATOM 83 CE3 TRP 5 -8.680 -4.553 23.112 1.00 -0.24 C ATOM 84 HE3 TRP 5 -7.782 -5.067 22.804 1.00 0.17 H ATOM 85 CZ2 TRP 5 -11.024 -3.134 23.924 1.00 -0.26 C ATOM 86 HZ2 TRP 5 -11.911 -2.588 24.215 1.00 0.16 H ATOM 87 CZ3 TRP 5 -8.731 -3.868 24.355 1.00 -0.20 C ATOM 88 HZ3 TRP 5 -7.863 -3.856 25.001 1.00 0.14 H ATOM 89 CH2 TRP 5 -9.913 -3.173 24.749 1.00 -0.11 C ATOM 90 HH2 TRP 5 -9.935 -2.651 25.696 1.00 0.14 H ATOM 91 N PRO 6 -6.013 -5.828 18.325 1.00 -0.25 N ATOM 92 CA PRO 6 -5.199 -6.793 17.574 1.00 -0.03 C ATOM 93 HA PRO 6 -5.798 -7.260 16.800 1.00 0.06 H ATOM 94 C PRO 6 -4.571 -7.892 18.421 1.00 0.59 C ATOM 95 O PRO 6 -4.091 -8.890 17.893 1.00 -0.57 O ATOM 96 CB PRO 6 -4.135 -5.902 16.929 1.00 -0.01 C ATOM 97 1HB PRO 6 -3.208 -6.452 16.766 1.00 0.03 H ATOM 98 2HB PRO 6 -4.506 -5.493 15.989 1.00 0.03 H ATOM 99 CG PRO 6 -3.947 -4.812 17.910 1.00 0.02 C ATOM 100 1HG PRO 6 -3.338 -5.159 18.745 1.00 0.02 H ATOM 101 2HG PRO 6 -3.493 -3.939 17.441 1.00 0.02 H ATOM 102 CD PRO 6 -5.351 -4.508 18.365 1.00 0.02 C ATOM 103 1HD PRO 6 -5.349 -4.095 19.374 1.00 0.04 H ATOM 104 2HD PRO 6 -5.836 -3.822 17.666 1.00 0.04 H ATOM 105 N THR 7 -4.622 -7.726 19.733 1.00 -0.42 N ATOM 106 H THR 7 -5.020 -6.880 20.112 1.00 0.27 H ATOM 107 CA THR 7 -4.127 -8.695 20.701 1.00 -0.04 C ATOM 108 HA THR 7 -3.250 -9.212 20.311 1.00 0.10 H ATOM 109 C THR 7 -5.164 -9.741 21.112 1.00 0.60 C ATOM 110 O THR 7 -4.901 -10.546 21.999 1.00 -0.57 O ATOM 111 CB THR 7 -3.747 -7.919 21.974 1.00 0.37 C ATOM 112 HB THR 7 -3.495 -8.609 22.778 1.00 0.00 H ATOM 113 OG1 THR 7 -4.854 -7.088 22.344 1.00 -0.68 O ATOM 114 HG1 THR 7 -4.599 -6.610 23.138 1.00 0.41 H ATOM 115 CG2 THR 7 -2.574 -6.978 21.728 1.00 -0.24 C ATOM 116 1HG2 THR 7 -1.729 -7.538 21.326 1.00 0.06 H ATOM 117 2HG2 THR 7 -2.850 -6.188 21.030 1.00 0.06 H ATOM 118 3HG2 THR 7 -2.272 -6.525 22.672 1.00 0.06 H ATOM 119 N LYS 8 -6.353 -9.715 20.518 1.00 -0.35 N ATOM 120 H LYS 8 -6.518 -9.071 19.753 1.00 0.28 H ATOM 121 CA LYS 8 -7.458 -10.585 20.943 1.00 -0.24 C ATOM 122 HA LYS 8 -7.099 -11.261 21.722 1.00 0.14 H ATOM 123 C LYS 8 -7.985 -11.465 19.817 1.00 0.73 C ATOM 124 O LYS 8 -7.599 -11.318 18.665 1.00 -0.59 O ATOM 125 CB LYS 8 -8.577 -9.734 21.555 1.00 -0.01 C ATOM 126 1HB LYS 8 -8.901 -8.995 20.824 1.00 0.04 H ATOM 127 2HB LYS 8 -9.423 -10.373 21.797 1.00 0.04 H ATOM 128 CG LYS 8 -8.134 -9.032 22.836 1.00 0.02 C ATOM 129 1HG LYS 8 -7.720 -9.777 23.516 1.00 0.01 H ATOM 130 2HG LYS 8 -7.358 -8.304 22.600 1.00 0.01 H ATOM 131 CD LYS 8 -9.274 -8.317 23.536 1.00 -0.05 C ATOM 132 1HD LYS 8 -9.694 -7.572 22.862 1.00 0.06 H ATOM 133 2HD LYS 8 -10.046 -9.041 23.800 1.00 0.06 H ATOM 134 CE LYS 8 -8.765 -7.634 24.799 1.00 -0.01 C ATOM 135 1HE LYS 8 -8.412 -8.397 25.496 1.00 0.11 H ATOM 136 2HE LYS 8 -7.921 -6.992 24.535 1.00 0.11 H ATOM 137 NZ LYS 8 -9.828 -6.796 25.459 1.00 -0.38 N ATOM 138 1HZ LYS 8 -10.638 -7.364 25.666 1.00 0.17 H ATOM 139 2HZ LYS 8 -9.469 -6.402 26.318 1.00 0.17 H ATOM 140 3HZ LYS 8 -10.095 -6.036 24.844 1.00 0.17 H ATOM 141 N TRP 9 -8.865 -12.377 20.199 1.00 -0.42 N ATOM 142 H TRP 9 -9.132 -12.397 21.170 1.00 0.27 H ATOM 143 CA TRP 9 -9.443 -13.431 19.363 1.00 -0.03 C ATOM 144 HA TRP 9 -8.635 -14.110 19.087 1.00 0.11 H ATOM 145 C TRP 9 -10.149 -13.042 18.060 1.00 0.60 C ATOM 146 O TRP 9 -11.368 -12.861 18.004 1.00 -0.57 O ATOM 147 CB TRP 9 -10.416 -14.224 20.240 1.00 -0.00 C ATOM 148 1HB TRP 9 -11.250 -13.585 20.523 1.00 0.03 H ATOM 149 2HB TRP 9 -10.801 -15.072 19.673 1.00 0.03 H ATOM 150 CG TRP 9 -9.756 -14.731 21.489 1.00 -0.14 C ATOM 151 CD1 TRP 9 -9.105 -15.910 21.641 1.00 -0.16 C ATOM 152 HD1 TRP 9 -9.006 -16.654 20.850 1.00 0.21 H ATOM 153 CD2 TRP 9 -9.658 -14.071 22.766 1.00 0.12 C ATOM 154 NE1 TRP 9 -8.588 -16.040 22.901 1.00 -0.34 N ATOM 155 HE1 TRP 9 -8.072 -16.848 23.217 1.00 0.34 H ATOM 156 CE2 TRP 9 -8.886 -14.913 23.617 1.00 0.14 C ATOM 157 CE3 TRP 9 -10.109 -12.830 23.267 1.00 -0.24 C ATOM 158 HE3 TRP 9 -10.708 -12.186 22.650 1.00 0.17 H ATOM 159 CZ2 TRP 9 -8.551 -14.546 24.937 1.00 -0.26 C ATOM 160 HZ2 TRP 9 -7.968 -15.206 25.562 1.00 0.16 H ATOM 161 CZ3 TRP 9 -9.776 -12.456 24.593 1.00 -0.20 C ATOM 162 HZ3 TRP 9 -10.122 -11.513 24.989 1.00 0.14 H ATOM 163 CH2 TRP 9 -8.995 -13.323 25.413 1.00 -0.11 C ATOM 164 HH2 TRP 9 -8.752 -13.027 26.424 1.00 0.14 H ATOM 165 N TRP 10 -9.358 -12.899 17.011 1.00 -0.42 N ATOM 166 H TRP 10 -8.369 -12.771 17.184 1.00 0.27 H ATOM 167 CA TRP 10 -9.797 -13.000 15.618 1.00 -0.03 C ATOM 168 HA TRP 10 -10.686 -13.632 15.566 1.00 0.11 H ATOM 169 C TRP 10 -8.660 -13.735 14.914 1.00 0.60 C ATOM 170 O TRP 10 -8.198 -13.377 13.839 1.00 -0.57 O ATOM 171 CB TRP 10 -10.115 -11.631 14.998 1.00 -0.00 C ATOM 172 1HB TRP 10 -10.256 -11.750 13.924 1.00 0.03 H ATOM 173 2HB TRP 10 -11.063 -11.300 15.412 1.00 0.03 H ATOM 174 CG TRP 10 -9.115 -10.527 15.243 1.00 -0.14 C ATOM 175 CD1 TRP 10 -9.009 -9.761 16.355 1.00 -0.16 C ATOM 176 HD1 TRP 10 -9.604 -9.901 17.243 1.00 0.21 H ATOM 177 CD2 TRP 10 -8.126 -10.007 14.332 1.00 0.12 C ATOM 178 NE1 TRP 10 -8.071 -8.786 16.212 1.00 -0.34 N ATOM 179 HE1 TRP 10 -7.849 -8.110 16.941 1.00 0.34 H ATOM 180 CE2 TRP 10 -7.526 -8.879 14.964 1.00 0.14 C ATOM 181 CE3 TRP 10 -7.706 -10.354 13.032 1.00 -0.24 C ATOM 182 HE3 TRP 10 -8.141 -11.206 12.527 1.00 0.17 H ATOM 183 CZ2 TRP 10 -6.566 -8.071 14.314 1.00 -0.26 C ATOM 184 HZ2 TRP 10 -6.168 -7.186 14.788 1.00 0.16 H ATOM 185 CZ3 TRP 10 -6.715 -9.564 12.390 1.00 -0.20 C ATOM 186 HZ3 TRP 10 -6.388 -9.824 11.392 1.00 0.14 H ATOM 187 CH2 TRP 10 -6.167 -8.422 13.039 1.00 -0.11 C ATOM 188 HH2 TRP 10 -5.439 -7.813 12.519 1.00 0.14 H ATOM 189 N LYS 11 -8.156 -14.733 15.623 1.00 -0.35 N ATOM 190 H LYS 11 -8.655 -15.032 16.474 1.00 0.28 H ATOM 191 CA LYS 11 -6.939 -15.475 15.278 1.00 -0.24 C ATOM 192 HA LYS 11 -6.581 -15.184 14.290 1.00 0.14 H ATOM 193 C LYS 11 -7.268 -16.963 15.311 1.00 0.73 C ATOM 194 O LYS 11 -6.386 -17.814 15.269 1.00 -0.59 O ATOM 195 CB LYS 11 -5.863 -15.233 16.345 1.00 -0.01 C ATOM 196 1HB LYS 11 -6.148 -15.796 17.234 1.00 0.04 H ATOM 197 2HB LYS 11 -4.918 -15.638 15.981 1.00 0.04 H ATOM 198 CG LYS 11 -5.648 -13.785 16.793 1.00 0.02 C ATOM 199 1HG LYS 11 -6.577 -13.396 17.204 1.00 0.01 H ATOM 200 2HG LYS 11 -4.910 -13.786 17.596 1.00 0.01 H ATOM 201 CD LYS 11 -5.168 -12.843 15.706 1.00 -0.05 C ATOM 202 1HD LYS 11 -4.195 -13.175 15.343 1.00 0.06 H ATOM 203 2HD LYS 11 -5.878 -12.814 14.882 1.00 0.06 H ATOM 204 CE LYS 11 -5.052 -11.466 16.314 1.00 -0.01 C ATOM 205 1HE LYS 11 -6.027 -11.169 16.709 1.00 0.11 H ATOM 206 2HE LYS 11 -4.348 -11.511 17.147 1.00 0.11 H ATOM 207 NZ LYS 11 -4.582 -10.438 15.348 1.00 -0.38 N ATOM 208 1HZ LYS 11 -4.421 -9.572 15.850 1.00 0.17 H ATOM 209 2HZ LYS 11 -3.720 -10.736 14.918 1.00 0.17 H ATOM 210 3HZ LYS 11 -5.285 -10.287 14.634 1.00 0.17 H ATOM 211 N GLY 12 -8.544 -17.230 15.549 1.00 -0.42 N ATOM 212 H GLY 12 -9.261 -16.624 15.193 1.00 0.27 H ATOM 213 CA GLY 12 -8.945 -18.174 16.582 1.00 -0.03 C ATOM 214 1HA GLY 12 -9.804 -18.762 16.266 1.00 0.07 H ATOM 215 2HA GLY 12 -8.114 -18.818 16.868 1.00 0.07 H ATOM 216 C GLY 12 -9.337 -17.285 17.741 1.00 0.60 C ATOM 217 O GLY 12 -9.235 -17.671 18.913 1.00 -0.57 O ATOM 218 OXT GLY 12 -9.712 -16.129 17.436 1.00 -0.57 O TER 219 GLY 12 END
SEQUENCE	FPVTWPTKWWKG
HELICITY	50.00	INSTAB. INDEX	14.59	FLEXIBILITY	8.55
a HYD. MOM.	33.81	b HYD. MOM.	4.37	c HYD. MOM	2.32
a MEAN HYD. MOM.	2.82	b MEAN HYD. MOM.	0.36	c MEAN HYD. MOM.	0.19
CHARGE pH5	2.00	CHARGE pH7	2.00	CHARGE pH9	1.77
Δ CHARGE pH5-pH9	0.23	ISOELECTRIC POINT	10.00	BOMAN INDEX	0.11
ΔG	-0,91	CPP	0,08	MLP	-3,85
MOLECULAR VOLUME		POLARITY
MIC E. coli		MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus		MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER	R. solani =35.56
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Tracheophyta	CLASS	Magnoliopsida	ORDER	Poales
FAMILY	Gramineae	GENUS	Triticum	SPECIES	Triticum aestivum
DATE	2012
TITLE PAPER	The Pinb-2 genes in wheat comprise a multigene family with great sequence diversity and important variants