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ID	544	NAME	Antifungal protein Pr-2   Blast NCBI-PROT
LENGTH	15	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\QGIGVGDNDGKRGKR.pdb REMARK YASARA Written on: Wed May 14 18:14:43 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 220 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 15 GLN GLY ILE GLY VAL GLY ASP ASN ASP GLY LYS ARG GLY SEQRES 2 15 LYS ARG ATOM 1 N GLN 1 -16.190 -19.395 18.175 1.00 -0.42 N ATOM 2 1H GLN 1 -16.673 -20.221 18.495 1.00 -0.42 H ATOM 3 2H GLN 1 -16.143 -19.394 17.165 1.00 -0.42 H ATOM 4 3H GLN 1 -15.243 -19.399 18.538 1.00 0.27 H ATOM 5 CA GLN 1 -16.896 -18.168 18.654 1.00 -0.00 C ATOM 6 HA GLN 1 -17.933 -18.181 18.323 1.00 0.09 H ATOM 7 C GLN 1 -16.200 -16.920 18.113 1.00 0.60 C ATOM 8 O GLN 1 -15.634 -16.154 18.879 1.00 -0.57 O ATOM 9 CB GLN 1 -16.843 -18.111 20.188 1.00 -0.00 C ATOM 10 1HB GLN 1 -15.798 -18.054 20.469 1.00 0.02 H ATOM 11 2HB GLN 1 -17.339 -17.199 20.519 1.00 0.02 H ATOM 12 CG GLN 1 -17.452 -19.283 20.955 1.00 -0.06 C ATOM 13 1HG GLN 1 -18.522 -19.333 20.753 1.00 0.04 H ATOM 14 2HG GLN 1 -16.986 -20.214 20.635 1.00 0.04 H ATOM 15 CD GLN 1 -17.228 -19.135 22.450 1.00 0.69 C ATOM 16 OE1 GLN 1 -16.198 -18.642 22.887 1.00 -0.61 O ATOM 17 NE2 GLN 1 -18.187 -19.532 23.238 1.00 -0.94 N ATOM 18 1HE2 GLN 1 -18.054 -19.441 24.232 1.00 0.43 H ATOM 19 2HE2 GLN 1 -19.032 -19.927 22.865 1.00 0.43 H ATOM 20 N GLY 2 -16.120 -16.752 16.797 1.00 -0.42 N ATOM 21 H GLY 2 -16.776 -17.170 16.156 1.00 0.27 H ATOM 22 CA GLY 2 -14.922 -16.133 16.249 1.00 -0.03 C ATOM 23 1HA GLY 2 -15.018 -15.935 15.181 1.00 0.07 H ATOM 24 2HA GLY 2 -14.652 -15.232 16.802 1.00 0.07 H ATOM 25 C GLY 2 -13.924 -17.242 16.502 1.00 0.60 C ATOM 26 O GLY 2 -14.291 -18.393 16.254 1.00 -0.57 O ATOM 27 N ILE 3 -12.781 -16.965 17.110 1.00 -0.42 N ATOM 28 H ILE 3 -12.501 -16.009 17.268 1.00 0.27 H ATOM 29 CA ILE 3 -11.975 -18.029 17.713 1.00 -0.06 C ATOM 30 HA ILE 3 -12.118 -18.941 17.132 1.00 0.09 H ATOM 31 C ILE 3 -12.623 -18.289 19.091 1.00 0.60 C ATOM 32 O ILE 3 -13.508 -19.148 19.175 1.00 -0.57 O ATOM 33 CB ILE 3 -10.445 -17.704 17.660 1.00 0.13 C ATOM 34 HB ILE 3 -10.119 -17.967 16.653 1.00 0.02 H ATOM 35 CG1 ILE 3 -9.655 -18.626 18.611 1.00 -0.04 C ATOM 36 1HG1 ILE 3 -9.846 -18.328 19.640 1.00 0.02 H ATOM 37 2HG1 ILE 3 -10.023 -19.644 18.480 1.00 0.02 H ATOM 38 CG2 ILE 3 -10.179 -16.177 17.802 1.00 -0.32 C ATOM 39 1HG2 ILE 3 -9.110 -15.997 17.925 1.00 0.09 H ATOM 40 2HG2 ILE 3 -10.500 -15.651 16.903 1.00 0.09 H ATOM 41 3HG2 ILE 3 -10.690 -15.774 18.673 1.00 0.09 H ATOM 42 CD1 ILE 3 -8.137 -18.641 18.397 1.00 -0.07 C ATOM 43 1HD1 ILE 3 -7.908 -18.888 17.360 1.00 0.02 H ATOM 44 2HD1 ILE 3 -7.715 -17.666 18.645 1.00 0.02 H ATOM 45 3HD1 ILE 3 -7.691 -19.391 19.050 1.00 0.02 H ATOM 46 N GLY 4 -12.333 -17.509 20.125 1.00 -0.42 N ATOM 47 H GLY 4 -11.568 -16.837 20.076 1.00 0.27 H ATOM 48 CA GLY 4 -13.072 -17.581 21.377 1.00 -0.03 C ATOM 49 1HA GLY 4 -13.907 -18.269 21.295 1.00 0.07 H ATOM 50 2HA GLY 4 -12.406 -17.943 22.161 1.00 0.07 H ATOM 51 C GLY 4 -13.588 -16.211 21.769 1.00 0.60 C ATOM 52 O GLY 4 -13.072 -15.199 21.302 1.00 -0.57 O ATOM 53 N VAL 5 -14.550 -16.128 22.681 1.00 -0.42 N ATOM 54 H VAL 5 -14.992 -16.974 23.038 1.00 0.27 H ATOM 55 CA VAL 5 -14.999 -14.814 23.170 1.00 -0.09 C ATOM 56 HA VAL 5 -15.181 -14.173 22.306 1.00 0.10 H ATOM 57 C VAL 5 -13.907 -14.133 23.997 1.00 0.60 C ATOM 58 O VAL 5 -13.904 -12.910 24.173 1.00 -0.57 O ATOM 59 CB VAL 5 -16.316 -14.881 23.998 1.00 0.30 C ATOM 60 HB VAL 5 -16.535 -13.880 24.367 1.00 -0.03 H ATOM 61 CG1 VAL 5 -17.487 -15.310 23.108 1.00 -0.32 C ATOM 62 1HG1 VAL 5 -17.566 -14.635 22.254 1.00 0.08 H ATOM 63 2HG1 VAL 5 -17.346 -16.326 22.753 1.00 0.08 H ATOM 64 3HG1 VAL 5 -18.416 -15.256 23.679 1.00 0.08 H ATOM 65 CG2 VAL 5 -16.198 -15.831 25.205 1.00 -0.32 C ATOM 66 1HG2 VAL 5 -15.391 -15.505 25.862 1.00 0.08 H ATOM 67 2HG2 VAL 5 -17.127 -15.801 25.777 1.00 0.08 H ATOM 68 3HG2 VAL 5 -16.017 -16.856 24.883 1.00 0.08 H ATOM 69 N GLY 6 -12.922 -14.913 24.426 1.00 -0.42 N ATOM 70 H GLY 6 -12.964 -15.903 24.243 1.00 0.27 H ATOM 71 CA GLY 6 -11.761 -14.380 25.125 1.00 -0.03 C ATOM 72 1HA GLY 6 -12.096 -13.811 25.988 1.00 0.07 H ATOM 73 2HA GLY 6 -11.145 -15.209 25.473 1.00 0.07 H ATOM 74 C GLY 6 -10.906 -13.487 24.246 1.00 0.60 C ATOM 75 O GLY 6 -10.114 -12.679 24.727 1.00 -0.57 O ATOM 76 N ASP 7 -11.092 -13.605 22.940 1.00 -0.52 N ATOM 77 H ASP 7 -11.765 -14.275 22.579 1.00 0.29 H ATOM 78 CA ASP 7 -10.323 -12.842 21.964 1.00 0.04 C ATOM 79 HA ASP 7 -9.382 -12.531 22.415 1.00 0.09 H ATOM 80 C ASP 7 -11.071 -11.603 21.500 1.00 0.54 C ATOM 81 O ASP 7 -10.596 -10.879 20.628 1.00 -0.58 O ATOM 82 CB ASP 7 -10.010 -13.745 20.779 1.00 -0.03 C ATOM 83 1HB ASP 7 -10.949 -14.031 20.308 1.00 -0.01 H ATOM 84 2HB ASP 7 -9.405 -13.204 20.051 1.00 -0.01 H ATOM 85 CG ASP 7 -9.284 -14.993 21.207 1.00 0.80 C ATOM 86 OD1 ASP 7 -8.157 -14.871 21.737 1.00 -0.55 O ATOM 87 OD2 ASP 7 -9.877 -16.087 21.104 1.00 -0.55 O ATOM 88 N ASN 8 -12.227 -11.327 22.094 1.00 -0.42 N ATOM 89 H ASN 8 -12.623 -11.984 22.755 1.00 0.27 H ATOM 90 CA ASN 8 -12.893 -10.051 21.841 1.00 0.01 C ATOM 91 HA ASN 8 -12.126 -9.372 21.479 1.00 0.10 H ATOM 92 C ASN 8 -13.495 -9.347 23.048 1.00 0.60 C ATOM 93 O ASN 8 -13.187 -8.186 23.268 1.00 -0.57 O ATOM 94 CB ASN 8 -13.935 -10.159 20.729 1.00 -0.20 C ATOM 95 1HB ASN 8 -13.576 -10.861 19.977 1.00 0.08 H ATOM 96 2HB ASN 8 -14.872 -10.530 21.140 1.00 0.08 H ATOM 97 CG ASN 8 -14.162 -8.831 20.052 1.00 0.71 C ATOM 98 OD1 ASN 8 -13.220 -8.191 19.598 1.00 -0.59 O ATOM 99 ND2 ASN 8 -15.391 -8.404 19.974 1.00 -0.92 N ATOM 100 1HD2 ASN 8 -15.562 -7.522 19.521 1.00 0.42 H ATOM 101 2HD2 ASN 8 -16.146 -8.937 20.369 1.00 0.42 H ATOM 102 N ASP 9 -14.272 -10.027 23.879 1.00 -0.52 N ATOM 103 H ASP 9 -14.542 -10.983 23.680 1.00 0.29 H ATOM 104 CA ASP 9 -14.732 -9.403 25.129 1.00 0.04 C ATOM 105 HA ASP 9 -14.875 -8.330 24.987 1.00 0.09 H ATOM 106 C ASP 9 -13.658 -9.630 26.183 1.00 0.54 C ATOM 107 O ASP 9 -13.269 -8.730 26.911 1.00 -0.58 O ATOM 108 CB ASP 9 -16.030 -10.000 25.654 1.00 -0.03 C ATOM 109 1HB ASP 9 -16.813 -9.881 24.905 1.00 -0.01 H ATOM 110 2HB ASP 9 -15.877 -11.064 25.836 1.00 -0.01 H ATOM 111 CG ASP 9 -16.458 -9.338 26.953 1.00 0.80 C ATOM 112 OD1 ASP 9 -16.710 -8.114 26.955 1.00 -0.55 O ATOM 113 OD2 ASP 9 -16.479 -10.017 27.995 1.00 -0.55 O ATOM 114 N GLY 10 -13.075 -10.821 26.184 1.00 -0.42 N ATOM 115 H GLY 10 -13.403 -11.549 25.556 1.00 0.27 H ATOM 116 CA GLY 10 -11.984 -11.099 27.100 1.00 -0.03 C ATOM 117 1HA GLY 10 -12.325 -10.907 28.118 1.00 0.07 H ATOM 118 2HA GLY 10 -11.694 -12.141 27.015 1.00 0.07 H ATOM 119 C GLY 10 -10.776 -10.227 26.825 1.00 0.60 C ATOM 120 O GLY 10 -9.938 -10.022 27.699 1.00 -0.57 O ATOM 121 N LYS 11 -10.740 -9.630 25.639 1.00 -0.35 N ATOM 122 H LYS 11 -11.491 -9.829 24.997 1.00 0.28 H ATOM 123 CA LYS 11 -9.717 -8.677 25.209 1.00 -0.24 C ATOM 124 HA LYS 11 -8.747 -9.116 25.417 1.00 0.14 H ATOM 125 C LYS 11 -9.781 -7.325 25.940 1.00 0.73 C ATOM 126 O LYS 11 -8.920 -6.461 25.781 1.00 -0.59 O ATOM 127 CB LYS 11 -9.839 -8.522 23.695 1.00 -0.01 C ATOM 128 1HB LYS 11 -9.980 -9.522 23.286 1.00 0.04 H ATOM 129 2HB LYS 11 -10.729 -7.936 23.486 1.00 0.04 H ATOM 130 CG LYS 11 -8.652 -7.892 22.965 1.00 0.02 C ATOM 131 1HG LYS 11 -8.645 -6.816 23.132 1.00 0.01 H ATOM 132 2HG LYS 11 -7.732 -8.321 23.357 1.00 0.01 H ATOM 133 CD LYS 11 -8.710 -8.184 21.469 1.00 -0.05 C ATOM 134 1HD LYS 11 -7.789 -7.835 20.999 1.00 0.06 H ATOM 135 2HD LYS 11 -8.756 -9.265 21.345 1.00 0.06 H ATOM 136 CE LYS 11 -9.913 -7.551 20.761 1.00 -0.01 C ATOM 137 1HE LYS 11 -10.806 -7.665 21.377 1.00 0.11 H ATOM 138 2HE LYS 11 -9.732 -6.487 20.604 1.00 0.11 H ATOM 139 NZ LYS 11 -10.165 -8.243 19.456 1.00 -0.38 N ATOM 140 1HZ LYS 11 -11.040 -7.918 19.061 1.00 0.17 H ATOM 141 2HZ LYS 11 -9.403 -8.076 18.817 1.00 0.17 H ATOM 142 3HZ LYS 11 -10.247 -9.244 19.626 1.00 0.17 H ATOM 143 N ARG 12 -10.731 -7.179 26.854 1.00 -0.35 N ATOM 144 H ARG 12 -11.513 -7.831 26.874 1.00 0.28 H ATOM 145 CA ARG 12 -10.642 -6.148 27.895 1.00 -0.26 C ATOM 146 HA ARG 12 -10.516 -5.173 27.423 1.00 0.16 H ATOM 147 C ARG 12 -9.405 -6.379 28.774 1.00 0.73 C ATOM 148 O ARG 12 -8.803 -5.419 29.247 1.00 -0.59 O ATOM 149 CB ARG 12 -11.936 -6.139 28.723 1.00 -0.00 C ATOM 150 1HB ARG 12 -12.177 -7.168 28.991 1.00 0.03 H ATOM 151 2HB ARG 12 -11.770 -5.574 29.641 1.00 0.03 H ATOM 152 CG ARG 12 -13.129 -5.516 27.975 1.00 0.04 C ATOM 153 1HG ARG 12 -13.139 -4.442 28.159 1.00 0.03 H ATOM 154 2HG ARG 12 -12.994 -5.675 26.905 1.00 0.03 H ATOM 155 CD ARG 12 -14.486 -6.114 28.361 1.00 0.05 C ATOM 156 1HD ARG 12 -15.252 -5.678 27.717 1.00 0.07 H ATOM 157 2HD ARG 12 -14.460 -7.180 28.159 1.00 0.07 H ATOM 158 NE ARG 12 -14.887 -5.934 29.762 1.00 -0.53 N ATOM 159 HE ARG 12 -14.333 -5.303 30.312 1.00 0.35 H ATOM 160 CZ ARG 12 -15.910 -6.545 30.349 1.00 0.81 C ATOM 161 NH1 ARG 12 -16.152 -6.289 31.606 1.00 -0.86 N ATOM 162 1HH1 ARG 12 -15.580 -5.637 32.109 1.00 0.32 H ATOM 163 2HH1 ARG 12 -16.913 -6.756 32.065 1.00 0.32 H ATOM 164 NH2 ARG 12 -16.696 -7.404 29.755 1.00 -0.86 N ATOM 165 1HH2 ARG 12 -16.550 -7.643 28.767 1.00 0.32 H ATOM 166 2HH2 ARG 12 -17.438 -7.861 30.243 1.00 0.32 H ATOM 167 N GLY 13 -8.983 -7.629 28.930 1.00 -0.42 N ATOM 168 H GLY 13 -9.528 -8.384 28.530 1.00 0.27 H ATOM 169 CA GLY 13 -7.736 -7.960 29.619 1.00 -0.03 C ATOM 170 1HA GLY 13 -7.282 -7.053 30.015 1.00 0.07 H ATOM 171 2HA GLY 13 -7.965 -8.615 30.459 1.00 0.07 H ATOM 172 C GLY 13 -6.702 -8.659 28.746 1.00 0.60 C ATOM 173 O GLY 13 -5.517 -8.336 28.794 1.00 -0.57 O ATOM 174 N LYS 14 -7.150 -9.594 27.916 1.00 -0.35 N ATOM 175 H LYS 14 -8.139 -9.822 27.927 1.00 0.28 H ATOM 176 CA LYS 14 -6.302 -10.269 26.923 1.00 -0.24 C ATOM 177 HA LYS 14 -5.391 -10.646 27.387 1.00 0.14 H ATOM 178 C LYS 14 -5.950 -9.225 25.874 1.00 0.73 C ATOM 179 O LYS 14 -6.612 -8.202 25.793 1.00 -0.59 O ATOM 180 CB LYS 14 -7.093 -11.405 26.250 1.00 -0.01 C ATOM 181 1HB LYS 14 -8.104 -11.384 26.645 1.00 0.04 H ATOM 182 2HB LYS 14 -7.165 -11.206 25.182 1.00 0.04 H ATOM 183 CG LYS 14 -6.555 -12.821 26.463 1.00 0.02 C ATOM 184 1HG LYS 14 -6.186 -12.893 27.486 1.00 0.01 H ATOM 185 2HG LYS 14 -7.381 -13.525 26.355 1.00 0.01 H ATOM 186 CD LYS 14 -5.433 -13.244 25.503 1.00 -0.05 C ATOM 187 1HD LYS 14 -4.816 -12.384 25.251 1.00 0.06 H ATOM 188 2HD LYS 14 -4.805 -13.965 26.027 1.00 0.06 H ATOM 189 CE LYS 14 -5.935 -13.919 24.211 1.00 -0.01 C ATOM 190 1HE LYS 14 -5.077 -14.377 23.716 1.00 0.11 H ATOM 191 2HE LYS 14 -6.626 -14.720 24.479 1.00 0.11 H ATOM 192 NZ LYS 14 -6.608 -13.023 23.214 1.00 -0.38 N ATOM 193 1HZ LYS 14 -7.405 -12.573 23.636 1.00 0.17 H ATOM 194 2HZ LYS 14 -5.952 -12.310 22.890 1.00 0.17 H ATOM 195 3HZ LYS 14 -6.931 -13.580 22.425 1.00 0.17 H ATOM 196 N ARG 15 -4.991 -9.501 25.010 1.00 -0.35 N ATOM 197 H ARG 15 -4.483 -10.371 25.059 1.00 0.28 H ATOM 198 CA ARG 15 -4.737 -8.672 23.835 1.00 -0.26 C ATOM 199 HA ARG 15 -5.461 -7.867 23.743 1.00 0.16 H ATOM 200 C ARG 15 -4.992 -9.673 22.733 1.00 0.73 C ATOM 201 O ARG 15 -5.474 -9.318 21.650 1.00 -0.59 O ATOM 202 OXT ARG 15 -4.799 -10.862 23.071 1.00 -0.59 O ATOM 203 CB ARG 15 -3.309 -8.116 23.826 1.00 -0.00 C ATOM 204 1HB ARG 15 -2.619 -8.958 23.903 1.00 0.03 H ATOM 205 2HB ARG 15 -3.136 -7.627 22.867 1.00 0.03 H ATOM 206 CG ARG 15 -2.975 -7.118 24.954 1.00 0.04 C ATOM 207 1HG ARG 15 -3.174 -7.580 25.920 1.00 0.03 H ATOM 208 2HG ARG 15 -1.909 -6.897 24.897 1.00 0.03 H ATOM 209 CD ARG 15 -3.740 -5.786 24.864 1.00 0.05 C ATOM 210 1HD ARG 15 -3.126 -5.000 25.303 1.00 0.07 H ATOM 211 2HD ARG 15 -3.895 -5.545 23.812 1.00 0.07 H ATOM 212 NE ARG 15 -5.044 -5.812 25.545 1.00 -0.53 N ATOM 213 HE ARG 15 -5.814 -6.225 25.035 1.00 0.35 H ATOM 214 CZ ARG 15 -5.323 -5.411 26.777 1.00 0.81 C ATOM 215 NH1 ARG 15 -6.560 -5.457 27.170 1.00 -0.86 N ATOM 216 1HH1 ARG 15 -7.270 -5.842 26.549 1.00 0.32 H ATOM 217 2HH1 ARG 15 -6.832 -5.142 28.087 1.00 0.32 H ATOM 218 NH2 ARG 15 -4.432 -4.960 27.622 1.00 -0.86 N ATOM 219 1HH2 ARG 15 -3.471 -4.912 27.344 1.00 0.32 H ATOM 220 2HH2 ARG 15 -4.717 -4.690 28.545 1.00 0.32 H TER 221 ARG 15 END
SEQUENCE	QGIGVGDNDGKRGKR
HELICITY	0.00	INSTAB. INDEX	24.50	FLEXIBILITY	18.90
a HYD. MOM.	27.02	b HYD. MOM.	14.40	c HYD. MOM	4.88
a MEAN HYD. MOM.	1.80	b MEAN HYD. MOM.	0.96	c MEAN HYD. MOM.	0.33
CHARGE pH5	2.14	CHARGE pH7	2.00	CHARGE pH9	1.77
Δ CHARGE pH5-pH9	0.37	ISOELECTRIC POINT	9.99	BOMAN INDEX	3.79
ΔG	22	CPP	-0,47	MLP	-11,24
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
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Magnoliophyta	CLASS	Magnoliopsida	ORDER	Violales
FAMILY	Cucurbitaceae	GENUS	Cucurbita	SPECIES	Cucurbita maxima
DATE	2009
TITLE PAPER	Antifungal mechanism of a novel antifungal protein from pumpkin rinds against various fungal pathogens