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ID	499	NAME	Cystatin-1   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\DTHISEKIIDCNDIG.pdb REMARK YASARA Written on: Wed May 14 18:11:18 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 227 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 15 ASP THR HIS ILE SER GLU LYS ILE ILE ASP CYS ASN ASP SEQRES 2 15 ILE GLY ATOM 1 N ASP 1 -16.625 -21.191 21.627 1.00 -0.52 N ATOM 2 1H ASP 1 -16.558 -22.195 21.540 1.00 -0.52 H ATOM 3 2H ASP 1 -17.365 -20.960 22.276 1.00 -0.52 H ATOM 4 3H ASP 1 -16.832 -20.790 20.724 1.00 0.29 H ATOM 5 CA ASP 1 -15.336 -20.651 22.134 1.00 0.04 C ATOM 6 HA ASP 1 -15.116 -21.097 23.105 1.00 0.09 H ATOM 7 C ASP 1 -15.397 -19.147 22.337 1.00 0.54 C ATOM 8 O ASP 1 -15.245 -18.722 23.463 1.00 -0.58 O ATOM 9 CB ASP 1 -14.175 -20.953 21.194 1.00 -0.03 C ATOM 10 1HB ASP 1 -13.952 -22.019 21.225 1.00 -0.01 H ATOM 11 2HB ASP 1 -14.464 -20.686 20.177 1.00 -0.01 H ATOM 12 CG ASP 1 -12.949 -20.160 21.577 1.00 0.80 C ATOM 13 OD1 ASP 1 -12.550 -19.278 20.794 1.00 -0.55 O ATOM 14 OD2 ASP 1 -12.511 -20.284 22.730 1.00 -0.55 O ATOM 15 N THR 2 -15.545 -18.382 21.253 1.00 -0.42 N ATOM 16 H THR 2 -15.649 -18.828 20.359 1.00 0.27 H ATOM 17 CA THR 2 -15.447 -16.906 21.188 1.00 -0.04 C ATOM 18 HA THR 2 -15.531 -16.668 20.128 1.00 0.10 H ATOM 19 C THR 2 -14.126 -16.258 21.602 1.00 0.60 C ATOM 20 O THR 2 -13.795 -15.193 21.094 1.00 -0.57 O ATOM 21 CB THR 2 -16.622 -16.129 21.862 1.00 0.37 C ATOM 22 HB THR 2 -16.512 -15.065 21.649 1.00 0.00 H ATOM 23 OG1 THR 2 -16.634 -16.320 23.278 1.00 -0.68 O ATOM 24 HG1 THR 2 -15.997 -15.697 23.684 1.00 0.41 H ATOM 25 CG2 THR 2 -17.972 -16.599 21.339 1.00 -0.24 C ATOM 26 1HG2 THR 2 -18.158 -17.625 21.650 1.00 0.06 H ATOM 27 2HG2 THR 2 -18.748 -15.961 21.763 1.00 0.06 H ATOM 28 3HG2 THR 2 -18.004 -16.517 20.253 1.00 0.06 H ATOM 29 N HIS 3 -13.319 -16.899 22.432 1.00 -0.35 N ATOM 30 H HIS 3 -13.603 -17.801 22.801 1.00 0.28 H ATOM 31 CA HIS 3 -12.058 -16.328 22.883 1.00 -0.14 C ATOM 32 HA HIS 3 -12.289 -15.373 23.344 1.00 0.12 H ATOM 33 C HIS 3 -11.049 -16.033 21.789 1.00 0.73 C ATOM 34 O HIS 3 -10.345 -15.040 21.896 1.00 -0.59 O ATOM 35 CB HIS 3 -11.443 -17.220 23.955 1.00 -0.04 C ATOM 36 1HB HIS 3 -11.082 -18.138 23.487 1.00 0.08 H ATOM 37 2HB HIS 3 -10.593 -16.702 24.397 1.00 0.08 H ATOM 38 CG HIS 3 -12.412 -17.592 25.034 1.00 -0.00 C ATOM 39 ND1 HIS 3 -13.212 -16.672 25.703 1.00 -0.15 N ATOM 40 HD1 HIS 3 -13.246 -15.655 25.518 1.00 0.14 H ATOM 41 CD2 HIS 3 -12.779 -18.799 25.532 1.00 -0.11 C ATOM 42 HD2 HIS 3 -12.385 -19.756 25.201 1.00 0.23 H ATOM 43 CE1 HIS 3 -14.000 -17.313 26.550 1.00 -0.02 C ATOM 44 HE1 HIS 3 -14.749 -16.843 27.180 1.00 0.27 H ATOM 45 NE2 HIS 3 -13.750 -18.600 26.474 1.00 -0.17 N ATOM 46 HE2 HIS 3 -14.216 -19.325 27.002 1.00 0.14 H ATOM 47 N ILE 4 -10.994 -16.800 20.711 1.00 -0.42 N ATOM 48 H ILE 4 -11.562 -17.652 20.644 1.00 0.27 H ATOM 49 CA ILE 4 -10.089 -16.428 19.619 1.00 -0.06 C ATOM 50 HA ILE 4 -9.107 -16.254 20.059 1.00 0.09 H ATOM 51 C ILE 4 -10.504 -15.099 18.971 1.00 0.60 C ATOM 52 O ILE 4 -9.653 -14.314 18.562 1.00 -0.57 O ATOM 53 CB ILE 4 -9.917 -17.565 18.564 1.00 0.13 C ATOM 54 HB ILE 4 -9.169 -17.234 17.842 1.00 0.02 H ATOM 55 CG1 ILE 4 -11.227 -17.852 17.795 1.00 -0.04 C ATOM 56 1HG1 ILE 4 -11.970 -18.233 18.492 1.00 0.02 H ATOM 57 2HG1 ILE 4 -11.601 -16.919 17.380 1.00 0.02 H ATOM 58 CG2 ILE 4 -9.367 -18.836 19.264 1.00 -0.32 C ATOM 59 1HG2 ILE 4 -9.056 -19.567 18.518 1.00 0.09 H ATOM 60 2HG2 ILE 4 -8.497 -18.581 19.870 1.00 0.09 H ATOM 61 3HG2 ILE 4 -10.128 -19.287 19.903 1.00 0.09 H ATOM 62 CD1 ILE 4 -11.104 -18.844 16.633 1.00 -0.07 C ATOM 63 1HD1 ILE 4 -10.864 -19.839 17.008 1.00 0.02 H ATOM 64 2HD1 ILE 4 -12.053 -18.889 16.098 1.00 0.02 H ATOM 65 3HD1 ILE 4 -10.324 -18.515 15.945 1.00 0.02 H ATOM 66 N SER 5 -11.797 -14.805 18.940 1.00 -0.42 N ATOM 67 H SER 5 -12.471 -15.454 19.315 1.00 0.27 H ATOM 68 CA SER 5 -12.287 -13.558 18.360 1.00 -0.03 C ATOM 69 HA SER 5 -11.710 -13.331 17.464 1.00 0.08 H ATOM 70 C SER 5 -12.144 -12.411 19.348 1.00 0.60 C ATOM 71 O SER 5 -11.874 -11.281 18.974 1.00 -0.57 O ATOM 72 CB SER 5 -13.759 -13.706 17.986 1.00 0.21 C ATOM 73 1HB SER 5 -14.355 -13.800 18.894 1.00 0.04 H ATOM 74 2HB SER 5 -14.082 -12.820 17.437 1.00 0.04 H ATOM 75 OG SER 5 -13.944 -14.868 17.192 1.00 -0.65 O ATOM 76 HG SER 5 -14.772 -14.780 16.713 1.00 0.43 H ATOM 77 N GLU 6 -12.301 -12.708 20.628 1.00 -0.52 N ATOM 78 H GLU 6 -12.574 -13.649 20.896 1.00 0.29 H ATOM 79 CA GLU 6 -12.110 -11.699 21.665 1.00 0.04 C ATOM 80 HA GLU 6 -12.741 -10.831 21.474 1.00 0.11 H ATOM 81 C GLU 6 -10.653 -11.264 21.682 1.00 0.54 C ATOM 82 O GLU 6 -10.343 -10.087 21.767 1.00 -0.58 O ATOM 83 CB GLU 6 -12.399 -12.287 23.046 1.00 0.06 C ATOM 84 1HB GLU 6 -11.810 -13.195 23.122 1.00 -0.02 H ATOM 85 2HB GLU 6 -12.043 -11.591 23.806 1.00 -0.02 H ATOM 86 CG GLU 6 -13.833 -12.651 23.370 1.00 0.01 C ATOM 87 1HG GLU 6 -14.367 -11.760 23.702 1.00 -0.04 H ATOM 88 2HG GLU 6 -14.320 -13.035 22.474 1.00 -0.04 H ATOM 89 CD GLU 6 -13.881 -13.729 24.447 1.00 0.81 C ATOM 90 OE1 GLU 6 -14.792 -14.580 24.405 1.00 -0.57 O ATOM 91 OE2 GLU 6 -12.939 -13.834 25.278 1.00 -0.57 O ATOM 92 N LYS 7 -9.736 -12.219 21.627 1.00 -0.35 N ATOM 93 H LYS 7 -10.013 -13.192 21.503 1.00 0.28 H ATOM 94 CA LYS 7 -8.339 -11.894 21.897 1.00 -0.24 C ATOM 95 HA LYS 7 -8.343 -11.174 22.712 1.00 0.14 H ATOM 96 C LYS 7 -7.637 -11.174 20.764 1.00 0.73 C ATOM 97 O LYS 7 -6.673 -10.468 21.017 1.00 -0.59 O ATOM 98 CB LYS 7 -7.547 -13.103 22.413 1.00 -0.01 C ATOM 99 1HB LYS 7 -7.889 -14.012 21.920 1.00 0.04 H ATOM 100 2HB LYS 7 -6.498 -12.949 22.156 1.00 0.04 H ATOM 101 CG LYS 7 -7.627 -13.261 23.952 1.00 0.02 C ATOM 102 1HG LYS 7 -6.823 -13.919 24.282 1.00 0.01 H ATOM 103 2HG LYS 7 -7.462 -12.281 24.399 1.00 0.01 H ATOM 104 CD LYS 7 -8.957 -13.825 24.478 1.00 -0.05 C ATOM 105 1HD LYS 7 -9.772 -13.415 23.897 1.00 0.06 H ATOM 106 2HD LYS 7 -8.957 -14.906 24.348 1.00 0.06 H ATOM 107 CE LYS 7 -9.233 -13.482 25.937 1.00 -0.01 C ATOM 108 1HE LYS 7 -9.461 -14.397 26.486 1.00 0.11 H ATOM 109 2HE LYS 7 -8.349 -13.009 26.369 1.00 0.11 H ATOM 110 NZ LYS 7 -10.403 -12.535 26.025 1.00 -0.38 N ATOM 111 1HZ LYS 7 -11.244 -12.966 25.647 1.00 0.17 H ATOM 112 2HZ LYS 7 -10.572 -12.266 26.982 1.00 0.17 H ATOM 113 3HZ LYS 7 -10.194 -11.689 25.489 1.00 0.17 H ATOM 114 N ILE 8 -8.145 -11.236 19.542 1.00 -0.42 N ATOM 115 H ILE 8 -8.909 -11.864 19.328 1.00 0.27 H ATOM 116 CA ILE 8 -7.610 -10.346 18.507 1.00 -0.06 C ATOM 117 HA ILE 8 -6.523 -10.358 18.589 1.00 0.09 H ATOM 118 C ILE 8 -8.038 -8.897 18.770 1.00 0.60 C ATOM 119 O ILE 8 -7.278 -7.978 18.485 1.00 -0.57 O ATOM 120 CB ILE 8 -7.948 -10.806 17.057 1.00 0.13 C ATOM 121 HB ILE 8 -7.498 -10.089 16.369 1.00 0.02 H ATOM 122 CG1 ILE 8 -9.467 -10.838 16.799 1.00 -0.04 C ATOM 123 1HG1 ILE 8 -9.897 -11.644 17.388 1.00 0.02 H ATOM 124 2HG1 ILE 8 -9.902 -9.899 17.133 1.00 0.02 H ATOM 125 CG2 ILE 8 -7.304 -12.191 16.793 1.00 -0.32 C ATOM 126 1HG2 ILE 8 -7.792 -12.963 17.390 1.00 0.09 H ATOM 127 2HG2 ILE 8 -7.395 -12.450 15.739 1.00 0.09 H ATOM 128 3HG2 ILE 8 -6.244 -12.161 17.046 1.00 0.09 H ATOM 129 CD1 ILE 8 -9.886 -11.039 15.341 1.00 -0.07 C ATOM 130 1HD1 ILE 8 -9.585 -12.027 14.993 1.00 0.02 H ATOM 131 2HD1 ILE 8 -10.971 -10.956 15.268 1.00 0.02 H ATOM 132 3HD1 ILE 8 -9.428 -10.272 14.715 1.00 0.02 H ATOM 133 N ILE 9 -9.196 -8.683 19.384 1.00 -0.42 N ATOM 134 H ILE 9 -9.800 -9.459 19.621 1.00 0.27 H ATOM 135 CA ILE 9 -9.626 -7.332 19.747 1.00 -0.06 C ATOM 136 HA ILE 9 -9.436 -6.659 18.911 1.00 0.09 H ATOM 137 C ILE 9 -8.767 -6.898 20.926 1.00 0.60 C ATOM 138 O ILE 9 -8.202 -5.813 20.908 1.00 -0.57 O ATOM 139 CB ILE 9 -11.145 -7.271 20.126 1.00 0.13 C ATOM 140 HB ILE 9 -11.311 -7.946 20.962 1.00 0.02 H ATOM 141 CG1 ILE 9 -12.027 -7.767 18.959 1.00 -0.04 C ATOM 142 1HG1 ILE 9 -11.757 -8.795 18.739 1.00 0.02 H ATOM 143 2HG1 ILE 9 -13.061 -7.773 19.305 1.00 0.02 H ATOM 144 CG2 ILE 9 -11.570 -5.859 20.598 1.00 -0.32 C ATOM 145 1HG2 ILE 9 -12.638 -5.846 20.814 1.00 0.09 H ATOM 146 2HG2 ILE 9 -11.035 -5.595 21.512 1.00 0.09 H ATOM 147 3HG2 ILE 9 -11.352 -5.110 19.839 1.00 0.09 H ATOM 148 CD1 ILE 9 -11.976 -6.979 17.634 1.00 -0.07 C ATOM 149 1HD1 ILE 9 -12.642 -7.450 16.912 1.00 0.02 H ATOM 150 2HD1 ILE 9 -12.300 -5.950 17.792 1.00 0.02 H ATOM 151 3HD1 ILE 9 -10.963 -6.983 17.227 1.00 0.02 H ATOM 152 N ASP 10 -8.593 -7.775 21.906 1.00 -0.52 N ATOM 153 H ASP 10 -9.067 -8.676 21.851 1.00 0.29 H ATOM 154 CA ASP 10 -7.800 -7.472 23.105 1.00 0.04 C ATOM 155 HA ASP 10 -8.246 -6.621 23.619 1.00 0.09 H ATOM 156 C ASP 10 -6.352 -7.119 22.767 1.00 0.54 C ATOM 157 O ASP 10 -5.689 -6.390 23.495 1.00 -0.58 O ATOM 158 CB ASP 10 -7.749 -8.667 24.068 1.00 -0.03 C ATOM 159 1HB ASP 10 -7.329 -9.522 23.543 1.00 -0.01 H ATOM 160 2HB ASP 10 -7.084 -8.419 24.895 1.00 -0.01 H ATOM 161 CG ASP 10 -9.105 -9.051 24.639 1.00 0.80 C ATOM 162 OD1 ASP 10 -9.340 -10.273 24.796 1.00 -0.55 O ATOM 163 OD2 ASP 10 -9.911 -8.174 24.995 1.00 -0.55 O ATOM 164 N CYS 11 -5.852 -7.648 21.659 1.00 -0.42 N ATOM 165 H CYS 11 -6.431 -8.272 21.111 1.00 0.27 H ATOM 166 CA CYS 11 -4.488 -7.384 21.214 1.00 0.02 C ATOM 167 HA CYS 11 -3.854 -7.253 22.092 1.00 0.11 H ATOM 168 C CYS 11 -4.346 -6.135 20.334 1.00 0.60 C ATOM 169 O CYS 11 -3.223 -5.723 20.040 1.00 -0.57 O ATOM 170 CB CYS 11 -3.995 -8.606 20.430 1.00 -0.12 C ATOM 171 1HB CYS 11 -4.287 -9.504 20.976 1.00 0.11 H ATOM 172 2HB CYS 11 -4.498 -8.618 19.462 1.00 0.11 H ATOM 173 SG CYS 11 -2.202 -8.664 20.165 1.00 -0.31 S ATOM 174 HG CYS 11 -2.088 -7.372 19.805 1.00 0.19 H ATOM 175 N ASN 12 -5.449 -5.575 19.854 1.00 -0.42 N ATOM 176 H ASN 12 -6.358 -5.902 20.171 1.00 0.27 H ATOM 177 CA ASN 12 -5.389 -4.501 18.854 1.00 0.01 C ATOM 178 HA ASN 12 -4.453 -3.953 18.973 1.00 0.10 H ATOM 179 C ASN 12 -6.519 -3.470 18.894 1.00 0.60 C ATOM 180 O ASN 12 -6.289 -2.280 19.050 1.00 -0.57 O ATOM 181 CB ASN 12 -5.396 -5.140 17.458 1.00 -0.20 C ATOM 182 1HB ASN 12 -4.602 -5.882 17.398 1.00 0.08 H ATOM 183 2HB ASN 12 -6.347 -5.645 17.294 1.00 0.08 H ATOM 184 CG ASN 12 -5.192 -4.129 16.358 1.00 0.71 C ATOM 185 OD1 ASN 12 -4.160 -3.481 16.274 1.00 -0.59 O ATOM 186 ND2 ASN 12 -6.156 -4.000 15.494 1.00 -0.92 N ATOM 187 1HD2 ASN 12 -6.058 -3.334 14.751 1.00 0.42 H ATOM 188 2HD2 ASN 12 -7.018 -4.537 15.593 1.00 0.42 H ATOM 189 N ASP 13 -7.749 -3.925 18.717 1.00 -0.52 N ATOM 190 H ASP 13 -7.913 -4.924 18.710 1.00 0.29 H ATOM 191 CA ASP 13 -8.882 -3.037 18.436 1.00 0.04 C ATOM 192 HA ASP 13 -8.516 -2.162 17.897 1.00 0.09 H ATOM 193 C ASP 13 -9.589 -2.554 19.700 1.00 0.54 C ATOM 194 O ASP 13 -10.593 -1.848 19.641 1.00 -0.58 O ATOM 195 CB ASP 13 -9.883 -3.770 17.542 1.00 -0.03 C ATOM 196 1HB ASP 13 -10.192 -4.678 18.050 1.00 -0.01 H ATOM 197 2HB ASP 13 -10.759 -3.142 17.378 1.00 -0.01 H ATOM 198 CG ASP 13 -9.294 -4.150 16.204 1.00 0.80 C ATOM 199 OD1 ASP 13 -8.788 -5.290 16.087 1.00 -0.55 O ATOM 200 OD2 ASP 13 -9.289 -3.319 15.275 1.00 -0.55 O ATOM 201 N ILE 14 -9.068 -2.957 20.850 1.00 -0.42 N ATOM 202 H ILE 14 -8.276 -3.587 20.835 1.00 0.27 H ATOM 203 CA ILE 14 -9.608 -2.554 22.150 1.00 -0.06 C ATOM 204 HA ILE 14 -10.689 -2.680 22.114 1.00 0.09 H ATOM 205 C ILE 14 -9.343 -1.069 22.454 1.00 0.60 C ATOM 206 O ILE 14 -10.079 -0.452 23.230 1.00 -0.57 O ATOM 207 CB ILE 14 -9.051 -3.508 23.257 1.00 0.13 C ATOM 208 HB ILE 14 -9.188 -4.523 22.893 1.00 0.02 H ATOM 209 CG1 ILE 14 -9.878 -3.385 24.549 1.00 -0.04 C ATOM 210 1HG1 ILE 14 -9.641 -2.436 25.029 1.00 0.02 H ATOM 211 2HG1 ILE 14 -10.933 -3.374 24.278 1.00 0.02 H ATOM 212 CG2 ILE 14 -7.530 -3.306 23.484 1.00 -0.32 C ATOM 213 1HG2 ILE 14 -7.147 -4.064 24.166 1.00 0.09 H ATOM 214 2HG2 ILE 14 -6.986 -3.400 22.545 1.00 0.09 H ATOM 215 3HG2 ILE 14 -7.335 -2.317 23.907 1.00 0.09 H ATOM 216 CD1 ILE 14 -9.663 -4.514 25.567 1.00 -0.07 C ATOM 217 1HD1 ILE 14 -8.632 -4.511 25.921 1.00 0.02 H ATOM 218 2HD1 ILE 14 -10.329 -4.365 26.416 1.00 0.02 H ATOM 219 3HD1 ILE 14 -9.885 -5.478 25.105 1.00 0.02 H ATOM 220 N GLY 15 -8.345 -0.489 21.795 1.00 -0.42 N ATOM 221 H GLY 15 -7.784 -1.039 21.166 1.00 0.27 H ATOM 222 CA GLY 15 -7.999 0.915 21.984 1.00 -0.03 C ATOM 223 1HA GLY 15 -7.645 1.324 21.041 1.00 0.07 H ATOM 224 2HA GLY 15 -8.883 1.469 22.292 1.00 0.07 H ATOM 225 C GLY 15 -6.917 1.142 23.019 1.00 0.60 C ATOM 226 O GLY 15 -6.567 2.318 23.254 1.00 -0.57 O ATOM 227 OXT GLY 15 -6.392 0.152 23.569 1.00 -0.57 O TER 228 GLY 15 END
SEQUENCE	DTHISEKIIDCNDIG
HELICITY	46.70	INSTAB. INDEX	35.79	FLEXIBILITY	13.37
a HYD. MOM.	21.33	b HYD. MOM.	13.34	c HYD. MOM	2.15
a MEAN HYD. MOM.	1.42	b MEAN HYD. MOM.	0.89	c MEAN HYD. MOM.	0.14
CHARGE pH5	-1.74	CHARGE pH7	-2.95	CHARGE pH9	-4.02
Δ CHARGE pH5-pH9	2.29	ISOELECTRIC POINT	4.22	BOMAN INDEX	2.26
ΔG	18	CPP	-0,68	MLP	-7,75
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	Chordata	CLASS	Mammalia	ORDER	Artiodactyla
FAMILY	Bovidae	GENUS	Capra	SPECIES	Capra hircus
DATE	2005
TITLE PAPER	Isolation, characterization and kinetics of goat cystatins