Back to Resultset

ID	1839	NAME	CIRCULIN B   Blast NCBI-PROT
LENGTH	31	DISULFIDE BRIDGE	3		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\pdb_HM_final\CGESCVFIPCISTLLGCSCKNKVCYRNGVIP.pdb REMARK YASARA Written on: Wed May 14 14:46:56 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 454 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA COMPND MOL_ID: 1; COMPND 2 MOLECULE: CIRCULIN B; COMPND 3 CHAIN: A; SEQRES 1 A 31 CYS GLY GLU SER CYS VAL PHE ILE PRO CYS ILE SER THR SEQRES 2 A 31 LEU LEU GLY CYS SER CYS LYS ASN LYS VAL CYS TYR ARG SEQRES 3 A 31 ASN GLY VAL ILE PRO CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 SSBOND 1 CYS A 1 CYS A 17 2.02 SSBOND 3 CYS A 5 CYS A 19 2.03 SSBOND 5 CYS A 10 CYS A 24 2.02 ATOM 1 N CYS A 1 -6.001 -38.900 -18.137 1.00 -4.88 N ATOM 2 1H CYS A 1 -6.785 -39.295 -17.638 1.00 -4.88 H ATOM 3 2H CYS A 1 -5.501 -38.273 -17.524 1.00 -4.88 H ATOM 4 3H CYS A 1 -6.335 -38.379 -18.933 1.00 -4.88 H ATOM 5 CA CYS A 1 -5.099 -39.975 -18.596 1.00 -4.88 C ATOM 6 HA CYS A 1 -4.234 -39.530 -19.086 1.00 -4.88 H ATOM 7 C CYS A 1 -5.796 -40.917 -19.562 1.00 -4.88 C ATOM 8 O CYS A 1 -5.465 -42.094 -19.557 1.00 -4.88 O ATOM 9 CB CYS A 1 -4.657 -40.772 -17.374 1.00 -4.88 C ATOM 10 1HB CYS A 1 -5.525 -41.278 -16.946 1.00 -4.88 H ATOM 11 2HB CYS A 1 -3.921 -41.522 -17.666 1.00 -4.88 H ATOM 12 SG CYS A 1 -3.944 -39.671 -16.124 1.00 -4.88 S ATOM 13 N GLY A 2 -6.757 -40.469 -20.362 1.00-10.94 N ATOM 14 H GLY A 2 -7.005 -39.470 -20.409 1.00-10.94 H ATOM 15 CA GLY A 2 -7.482 -41.395 -21.223 1.00-10.94 C ATOM 16 1HA GLY A 2 -8.082 -40.823 -21.930 1.00-10.94 H ATOM 17 2HA GLY A 2 -6.770 -42.003 -21.781 1.00-10.94 H ATOM 18 C GLY A 2 -8.397 -42.327 -20.447 1.00-10.94 C ATOM 19 O GLY A 2 -8.758 -43.401 -20.909 1.00-10.94 O ATOM 20 N GLU A 3 -8.766 -41.915 -19.243 1.00 -1.33 N ATOM 21 H GLU A 3 -8.501 -41.000 -18.929 1.00 -1.33 H ATOM 22 CA GLU A 3 -9.611 -42.710 -18.360 1.00 -1.33 C ATOM 23 HA GLU A 3 -10.049 -43.555 -18.892 1.00 -1.33 H ATOM 24 C GLU A 3 -10.704 -41.774 -17.890 1.00 -1.33 C ATOM 25 O GLU A 3 -10.479 -40.565 -17.742 1.00 -1.33 O ATOM 26 CB GLU A 3 -8.866 -43.200 -17.117 1.00 -1.33 C ATOM 27 1HB GLU A 3 -8.333 -42.357 -16.688 1.00 -1.33 H ATOM 28 2HB GLU A 3 -9.616 -43.539 -16.403 1.00 -1.33 H ATOM 29 CG GLU A 3 -7.881 -44.328 -17.315 1.00 -1.33 C ATOM 30 1HG GLU A 3 -8.391 -45.156 -17.808 1.00 -1.33 H ATOM 31 2HG GLU A 3 -7.064 -43.983 -17.951 1.00 -1.33 H ATOM 32 CD GLU A 3 -7.317 -44.815 -15.985 1.00 -1.33 C ATOM 33 OE1 GLU A 3 -7.611 -44.232 -14.915 1.00 -1.33 O ATOM 34 OE2 GLU A 3 -6.552 -45.792 -15.982 1.00 -1.33 O ATOM 35 N SER A 4 -11.882 -42.319 -17.641 1.00 1.53 N ATOM 36 H SER A 4 -12.027 -43.309 -17.782 1.00 1.53 H ATOM 37 CA SER A 4 -13.002 -41.528 -17.159 1.00 1.53 C ATOM 38 HA SER A 4 -12.625 -40.611 -16.720 1.00 1.53 H ATOM 39 C SER A 4 -13.749 -42.288 -16.076 1.00 1.53 C ATOM 40 O SER A 4 -14.289 -43.367 -16.312 1.00 1.53 O ATOM 41 CB SER A 4 -13.911 -41.166 -18.333 1.00 1.53 C ATOM 42 1HB SER A 4 -14.319 -42.078 -18.769 1.00 1.53 H ATOM 43 2HB SER A 4 -14.728 -40.537 -17.985 1.00 1.53 H ATOM 44 OG SER A 4 -13.163 -40.469 -19.315 1.00 1.53 O ATOM 45 HG SER A 4 -12.270 -40.327 -18.977 1.00 1.53 H ATOM 46 N CYS A 5 -13.757 -41.722 -14.880 1.00 18.85 N ATOM 47 H CYS A 5 -13.313 -40.823 -14.774 1.00 18.85 H ATOM 48 CA CYS A 5 -14.382 -42.299 -13.691 1.00 18.85 C ATOM 49 HA CYS A 5 -14.158 -43.364 -13.664 1.00 18.85 H ATOM 50 C CYS A 5 -15.911 -42.144 -13.699 1.00 18.85 C ATOM 51 O CYS A 5 -16.532 -41.681 -12.736 1.00 18.85 O ATOM 52 CB CYS A 5 -13.763 -41.648 -12.448 1.00 18.85 C ATOM 53 1HB CYS A 5 -14.446 -41.745 -11.604 1.00 18.85 H ATOM 54 2HB CYS A 5 -12.852 -42.189 -12.198 1.00 18.85 H ATOM 55 SG CYS A 5 -13.338 -39.898 -12.713 1.00 18.85 S ATOM 56 N VAL A 6 -16.531 -42.495 -14.816 1.00 10.87 N ATOM 57 H VAL A 6 -15.980 -42.851 -15.595 1.00 10.87 H ATOM 58 CA VAL A 6 -17.975 -42.352 -14.961 1.00 10.87 C ATOM 59 HA VAL A 6 -18.247 -41.379 -14.575 1.00 10.87 H ATOM 60 C VAL A 6 -18.665 -43.420 -14.121 1.00 10.87 C ATOM 61 O VAL A 6 -19.568 -43.113 -13.343 1.00 10.87 O ATOM 62 CB VAL A 6 -18.434 -42.436 -16.444 1.00 10.87 C ATOM 63 HB VAL A 6 -18.235 -43.440 -16.817 1.00 10.87 H ATOM 64 CG1 VAL A 6 -19.932 -42.139 -16.573 1.00 10.87 C ATOM 65 1HG1 VAL A 6 -20.235 -42.235 -17.617 1.00 10.87 H ATOM 66 2HG1 VAL A 6 -20.153 -41.129 -16.229 1.00 10.87 H ATOM 67 3HG1 VAL A 6 -20.511 -42.854 -15.987 1.00 10.87 H ATOM 68 CG2 VAL A 6 -17.648 -41.441 -17.307 1.00 10.87 C ATOM 69 1HG2 VAL A 6 -18.024 -41.461 -18.331 1.00 10.87 H ATOM 70 2HG2 VAL A 6 -16.597 -41.714 -17.333 1.00 10.87 H ATOM 71 3HG2 VAL A 6 -17.745 -40.427 -16.915 1.00 10.87 H ATOM 72 N PHE A 7 -18.200 -44.656 -14.246 1.00-18.52 N ATOM 73 H PHE A 7 -17.478 -44.842 -14.923 1.00-18.52 H ATOM 74 CA PHE A 7 -18.753 -45.784 -13.491 1.00-18.52 C ATOM 75 HA PHE A 7 -19.492 -45.417 -12.780 1.00-18.52 H ATOM 76 C PHE A 7 -17.685 -46.560 -12.725 1.00-18.52 C ATOM 77 O PHE A 7 -17.970 -47.577 -12.108 1.00-18.52 O ATOM 78 CB PHE A 7 -19.444 -46.748 -14.460 1.00-18.52 C ATOM 79 1HB PHE A 7 -18.687 -47.210 -15.094 1.00-18.52 H ATOM 80 2HB PHE A 7 -19.934 -47.533 -13.883 1.00-18.52 H ATOM 81 CG PHE A 7 -20.471 -46.092 -15.343 1.00-18.52 C ATOM 82 CD1 PHE A 7 -20.244 -45.965 -16.726 1.00-18.52 C ATOM 83 HD1 PHE A 7 -19.323 -46.333 -17.157 1.00-18.52 H ATOM 84 CD2 PHE A 7 -21.676 -45.609 -14.800 1.00-18.52 C ATOM 85 HD2 PHE A 7 -21.864 -45.701 -13.740 1.00-18.52 H ATOM 86 CE1 PHE A 7 -21.215 -45.370 -17.570 1.00-18.52 C ATOM 87 HE1 PHE A 7 -21.034 -45.288 -18.632 1.00-18.52 H ATOM 88 CE2 PHE A 7 -22.657 -45.009 -15.630 1.00-18.52 C ATOM 89 HE2 PHE A 7 -23.582 -44.650 -15.202 1.00-18.52 H ATOM 90 CZ PHE A 7 -22.427 -44.894 -17.020 1.00-18.52 C ATOM 91 HZ PHE A 7 -23.176 -44.449 -17.659 1.00-18.52 H ATOM 92 N ILE A 8 -16.443 -46.106 -12.819 1.00 -1.63 N ATOM 93 H ILE A 8 -16.262 -45.223 -13.259 1.00 -1.63 H ATOM 94 CA ILE A 8 -15.293 -46.859 -12.314 1.00 -1.63 C ATOM 95 HA ILE A 8 -15.647 -47.692 -11.711 1.00 -1.63 H ATOM 96 C ILE A 8 -14.418 -45.963 -11.436 1.00 -1.63 C ATOM 97 O ILE A 8 -14.472 -44.736 -11.570 1.00 -1.63 O ATOM 98 CB ILE A 8 -14.443 -47.439 -13.497 1.00 -1.63 C ATOM 99 HB ILE A 8 -13.583 -47.957 -13.071 1.00 -1.63 H ATOM 100 CG1 ILE A 8 -13.926 -46.318 -14.428 1.00 -1.63 C ATOM 101 1HG1 ILE A 8 -14.768 -45.895 -14.975 1.00 -1.63 H ATOM 102 2HG1 ILE A 8 -13.489 -45.528 -13.821 1.00 -1.63 H ATOM 103 CG2 ILE A 8 -15.277 -48.474 -14.295 1.00 -1.63 C ATOM 104 1HG2 ILE A 8 -14.636 -49.010 -14.995 1.00 -1.63 H ATOM 105 2HG2 ILE A 8 -16.079 -47.984 -14.846 1.00 -1.63 H ATOM 106 3HG2 ILE A 8 -15.716 -49.201 -13.608 1.00 -1.63 H ATOM 107 CD1 ILE A 8 -12.856 -46.743 -15.440 1.00 -1.63 C ATOM 108 1HD1 ILE A 8 -12.514 -45.865 -15.989 1.00 -1.63 H ATOM 109 2HD1 ILE A 8 -13.266 -47.463 -16.147 1.00 -1.63 H ATOM 110 3HD1 ILE A 8 -12.007 -47.185 -14.915 1.00 -1.63 H ATOM 111 N PRO A 9 -13.612 -46.543 -10.530 1.00 6.34 N ATOM 112 CA PRO A 9 -12.449 -45.770 -10.075 1.00 6.34 C ATOM 113 HA PRO A 9 -12.758 -44.829 -9.623 1.00 6.34 H ATOM 114 C PRO A 9 -11.459 -45.541 -11.213 1.00 6.34 C ATOM 115 O PRO A 9 -11.415 -46.316 -12.164 1.00 6.34 O ATOM 116 CB PRO A 9 -11.802 -46.695 -9.036 1.00 6.34 C ATOM 117 1HB PRO A 9 -10.990 -47.259 -9.497 1.00 6.34 H ATOM 118 2HB PRO A 9 -11.434 -46.126 -8.182 1.00 6.34 H ATOM 119 CG PRO A 9 -12.892 -47.626 -8.626 1.00 6.34 C ATOM 120 1HG PRO A 9 -12.485 -48.549 -8.213 1.00 6.34 H ATOM 121 2HG PRO A 9 -13.551 -47.137 -7.908 1.00 6.34 H ATOM 122 CD PRO A 9 -13.621 -47.880 -9.911 1.00 6.34 C ATOM 123 1HD PRO A 9 -13.078 -48.594 -10.533 1.00 6.34 H ATOM 124 2HD PRO A 9 -14.639 -48.221 -9.715 1.00 6.34 H ATOM 125 N CYS A 10 -10.614 -44.528 -11.103 1.00 -0.50 N ATOM 126 H CYS A 10 -10.666 -43.896 -10.324 1.00 -0.50 H ATOM 127 CA CYS A 10 -9.528 -44.369 -12.065 1.00 -0.50 C ATOM 128 HA CYS A 10 -9.911 -44.473 -13.081 1.00 -0.50 H ATOM 129 C CYS A 10 -8.512 -45.473 -11.777 1.00 -0.50 C ATOM 130 O CYS A 10 -8.035 -45.583 -10.646 1.00 -0.50 O ATOM 131 CB CYS A 10 -8.879 -42.996 -11.890 1.00 -0.50 C ATOM 132 1HB CYS A 10 -8.437 -42.938 -10.899 1.00 -0.50 H ATOM 133 2HB CYS A 10 -8.085 -42.879 -12.627 1.00 -0.50 H ATOM 134 SG CYS A 10 -10.070 -41.633 -12.059 1.00 -0.50 S ATOM 135 N ILE A 11 -8.176 -46.298 -12.754 1.00-26.22 N ATOM 136 H ILE A 11 -8.556 -46.161 -13.682 1.00-26.22 H ATOM 137 CA ILE A 11 -7.246 -47.405 -12.522 1.00-26.22 C ATOM 138 HA ILE A 11 -7.519 -47.923 -11.603 1.00-26.22 H ATOM 139 C ILE A 11 -5.878 -46.753 -12.338 1.00-26.22 C ATOM 140 O ILE A 11 -5.101 -47.074 -11.434 1.00-26.22 O ATOM 141 CB ILE A 11 -7.248 -48.420 -13.705 1.00-26.22 C ATOM 142 HB ILE A 11 -6.968 -47.892 -14.614 1.00-26.22 H ATOM 143 CG1 ILE A 11 -8.669 -48.994 -13.896 1.00-26.22 C ATOM 144 1HG1 ILE A 11 -8.913 -49.613 -13.033 1.00-26.22 H ATOM 145 2HG1 ILE A 11 -9.386 -48.175 -13.932 1.00-26.22 H ATOM 146 CG2 ILE A 11 -6.217 -49.552 -13.460 1.00-26.22 C ATOM 147 1HG2 ILE A 11 -6.182 -50.221 -14.319 1.00-26.22 H ATOM 148 2HG2 ILE A 11 -6.483 -50.121 -12.568 1.00-26.22 H ATOM 149 3HG2 ILE A 11 -5.220 -49.128 -13.329 1.00-26.22 H ATOM 150 CD1 ILE A 11 -8.878 -49.826 -15.170 1.00-26.22 C ATOM 151 1HD1 ILE A 11 -9.932 -50.091 -15.257 1.00-26.22 H ATOM 152 2HD1 ILE A 11 -8.289 -50.742 -15.127 1.00-26.22 H ATOM 153 3HD1 ILE A 11 -8.584 -49.243 -16.045 1.00-26.22 H ATOM 154 N SER A 12 -5.639 -45.725 -13.135 1.00 10.81 N ATOM 155 H SER A 12 -6.321 -45.486 -13.862 1.00 10.81 H ATOM 156 CA SER A 12 -4.427 -44.927 -13.043 1.00 10.81 C ATOM 157 HA SER A 12 -3.592 -45.599 -12.844 1.00 10.81 H ATOM 158 C SER A 12 -4.457 -43.888 -11.921 1.00 10.81 C ATOM 159 O SER A 12 -3.690 -42.927 -11.966 1.00 10.81 O ATOM 160 CB SER A 12 -4.166 -44.246 -14.383 1.00 10.81 C ATOM 161 1HB SER A 12 -5.005 -43.594 -14.626 1.00 10.81 H ATOM 162 2HB SER A 12 -3.261 -43.649 -14.313 1.00 10.81 H ATOM 163 OG SER A 12 -3.994 -45.199 -15.415 1.00 10.81 O ATOM 164 HG SER A 12 -4.878 -45.562 -15.649 1.00 10.81 H ATOM 165 N THR A 13 -5.227 -44.099 -10.858 1.00 7.23 N ATOM 166 H THR A 13 -5.889 -44.870 -10.862 1.00 7.23 H ATOM 167 CA THR A 13 -5.077 -43.293 -9.634 1.00 7.23 C ATOM 168 HA THR A 13 -5.251 -42.241 -9.859 1.00 7.23 H ATOM 169 C THR A 13 -3.639 -43.475 -9.144 1.00 7.23 C ATOM 170 O THR A 13 -2.987 -42.543 -8.680 1.00 7.23 O ATOM 171 CB THR A 13 -6.031 -43.742 -8.489 1.00 7.23 C ATOM 172 HB THR A 13 -5.801 -44.768 -8.203 1.00 7.23 H ATOM 173 OG1 THR A 13 -7.390 -43.664 -8.918 1.00 7.23 O ATOM 174 HG1 THR A 13 -7.585 -44.440 -9.474 1.00 7.23 H ATOM 175 CG2 THR A 13 -5.938 -42.842 -7.268 1.00 7.23 C ATOM 176 1HG2 THR A 13 -6.679 -43.158 -6.535 1.00 7.23 H ATOM 177 2HG2 THR A 13 -6.140 -41.809 -7.555 1.00 7.23 H ATOM 178 3HG2 THR A 13 -4.946 -42.910 -6.821 1.00 7.23 H ATOM 179 N LEU A 14 -3.110 -44.672 -9.369 1.00-25.67 N ATOM 180 H LEU A 14 -3.689 -45.386 -9.796 1.00-25.67 H ATOM 181 CA LEU A 14 -1.724 -45.022 -9.045 1.00-25.67 C ATOM 182 HA LEU A 14 -1.551 -44.858 -7.981 1.00-25.67 H ATOM 183 C LEU A 14 -0.685 -44.209 -9.821 1.00-25.67 C ATOM 184 O LEU A 14 0.475 -44.137 -9.442 1.00-25.67 O ATOM 185 CB LEU A 14 -1.511 -46.504 -9.373 1.00-25.67 C ATOM 186 1HB LEU A 14 -1.648 -46.622 -10.448 1.00-25.67 H ATOM 187 2HB LEU A 14 -0.475 -46.754 -9.144 1.00-25.67 H ATOM 188 CG LEU A 14 -2.413 -47.535 -8.674 1.00-25.67 C ATOM 189 HG LEU A 14 -3.455 -47.271 -8.854 1.00-25.67 H ATOM 190 CD1 LEU A 14 -2.171 -48.915 -9.274 1.00-25.67 C ATOM 191 1HD1 LEU A 14 -2.827 -49.643 -8.797 1.00-25.67 H ATOM 192 2HD1 LEU A 14 -1.132 -49.216 -9.129 1.00-25.67 H ATOM 193 3HD1 LEU A 14 -2.399 -48.896 -10.341 1.00-25.67 H ATOM 194 CD2 LEU A 14 -2.183 -47.579 -7.164 1.00-25.67 C ATOM 195 1HD2 LEU A 14 -2.820 -48.343 -6.716 1.00-25.67 H ATOM 196 2HD2 LEU A 14 -2.435 -46.618 -6.718 1.00-25.67 H ATOM 197 3HD2 LEU A 14 -1.139 -47.813 -6.948 1.00-25.67 H ATOM 198 N LEU A 15 -1.117 -43.590 -10.910 1.00-12.47 N ATOM 199 H LEU A 15 -2.097 -43.661 -11.152 1.00-12.47 H ATOM 200 CA LEU A 15 -0.265 -42.787 -11.787 1.00-12.47 C ATOM 201 HA LEU A 15 0.769 -42.849 -11.447 1.00-12.47 H ATOM 202 C LEU A 15 -0.713 -41.324 -11.728 1.00-12.47 C ATOM 203 O LEU A 15 -0.492 -40.537 -12.661 1.00-12.47 O ATOM 204 CB LEU A 15 -0.346 -43.329 -13.217 1.00-12.47 C ATOM 205 1HB LEU A 15 -1.363 -43.174 -13.568 1.00-12.47 H ATOM 206 2HB LEU A 15 0.321 -42.732 -13.836 1.00-12.47 H ATOM 207 CG LEU A 15 0.006 -44.809 -13.444 1.00-12.47 C ATOM 208 HG LEU A 15 -0.658 -45.426 -12.840 1.00-12.47 H ATOM 209 CD1 LEU A 15 -0.225 -45.165 -14.911 1.00-12.47 C ATOM 210 1HD1 LEU A 15 -0.026 -46.228 -15.060 1.00-12.47 H ATOM 211 2HD1 LEU A 15 0.436 -44.587 -15.556 1.00-12.47 H ATOM 212 3HD1 LEU A 15 -1.266 -44.981 -15.182 1.00-12.47 H ATOM 213 CD2 LEU A 15 1.450 -45.136 -13.063 1.00-12.47 C ATOM 214 1HD2 LEU A 15 1.660 -46.184 -13.279 1.00-12.47 H ATOM 215 2HD2 LEU A 15 1.597 -44.978 -11.992 1.00-12.47 H ATOM 216 3HD2 LEU A 15 2.146 -44.507 -13.619 1.00-12.47 H ATOM 217 N GLY A 16 -1.382 -40.988 -10.632 1.00 -1.39 N ATOM 218 H GLY A 16 -1.601 -41.706 -9.944 1.00 -1.39 H ATOM 219 CA GLY A 16 -1.771 -39.621 -10.322 1.00 -1.39 C ATOM 220 1HA GLY A 16 -1.885 -39.547 -9.240 1.00 -1.39 H ATOM 221 2HA GLY A 16 -0.960 -38.954 -10.616 1.00 -1.39 H ATOM 222 C GLY A 16 -3.048 -39.107 -10.953 1.00 -1.39 C ATOM 223 O GLY A 16 -3.358 -37.920 -10.828 1.00 -1.39 O ATOM 224 N CYS A 17 -3.774 -39.955 -11.666 1.00 15.01 N ATOM 225 H CYS A 17 -3.507 -40.937 -11.705 1.00 15.01 H ATOM 226 CA CYS A 17 -4.953 -39.532 -12.420 1.00 15.01 C ATOM 227 HA CYS A 17 -4.721 -38.592 -12.910 1.00 15.01 H ATOM 228 C CYS A 17 -6.167 -39.297 -11.521 1.00 15.01 C ATOM 229 O CYS A 17 -6.876 -40.223 -11.146 1.00 15.01 O ATOM 230 CB CYS A 17 -5.237 -40.563 -13.507 1.00 15.01 C ATOM 231 1HB CYS A 17 -5.549 -41.495 -13.036 1.00 15.01 H ATOM 232 2HB CYS A 17 -6.038 -40.210 -14.149 1.00 15.01 H ATOM 233 SG CYS A 17 -3.742 -40.865 -14.503 1.00 15.01 S ATOM 234 N SER A 18 -6.362 -38.043 -11.148 1.00-16.60 N ATOM 235 H SER A 18 -5.786 -37.310 -11.555 1.00-16.60 H ATOM 236 CA SER A 18 -7.360 -37.640 -10.165 1.00-16.60 C ATOM 237 HA SER A 18 -7.446 -38.414 -9.402 1.00-16.60 H ATOM 238 C SER A 18 -8.722 -37.393 -10.798 1.00-16.60 C ATOM 239 O SER A 18 -8.840 -36.633 -11.758 1.00-16.60 O ATOM 240 CB SER A 18 -6.884 -36.342 -9.517 1.00-16.60 C ATOM 241 1HB SER A 18 -6.818 -35.567 -10.281 1.00-16.60 H ATOM 242 2HB SER A 18 -7.598 -36.032 -8.753 1.00-16.60 H ATOM 243 OG SER A 18 -5.604 -36.527 -8.934 1.00-16.60 O ATOM 244 HG SER A 18 -5.054 -37.044 -9.534 1.00-16.60 H ATOM 245 N CYS A 19 -9.756 -38.028 -10.272 1.00-21.98 N ATOM 246 H CYS A 19 -9.622 -38.640 -9.484 1.00-21.98 H ATOM 247 CA CYS A 19 -11.098 -37.866 -10.821 1.00-21.98 C ATOM 248 HA CYS A 19 -11.059 -38.061 -11.891 1.00-21.98 H ATOM 249 C CYS A 19 -11.647 -36.451 -10.595 1.00-21.98 C ATOM 250 O CYS A 19 -11.820 -36.026 -9.454 1.00-21.98 O ATOM 251 CB CYS A 19 -12.036 -38.888 -10.169 1.00-21.98 C ATOM 252 1HB CYS A 19 -11.576 -39.874 -10.227 1.00-21.98 H ATOM 253 2HB CYS A 19 -12.156 -38.624 -9.117 1.00-21.98 H ATOM 254 SG CYS A 19 -13.684 -38.980 -10.938 1.00-21.98 S ATOM 255 N LYS A 20 -11.952 -35.731 -11.668 1.00 -7.50 N ATOM 256 H LYS A 20 -11.728 -36.105 -12.599 1.00 -7.50 H ATOM 257 CA LYS A 20 -12.656 -34.441 -11.608 1.00 -7.50 C ATOM 258 HA LYS A 20 -13.231 -34.350 -10.686 1.00 -7.50 H ATOM 259 C LYS A 20 -13.551 -34.506 -12.822 1.00 -7.50 C ATOM 260 O LYS A 20 -13.128 -35.105 -13.784 1.00 -7.50 O ATOM 261 CB LYS A 20 -11.717 -33.248 -11.799 1.00 -7.50 C ATOM 262 1HB LYS A 20 -11.214 -33.366 -12.753 1.00 -7.50 H ATOM 263 2HB LYS A 20 -12.325 -32.345 -11.856 1.00 -7.50 H ATOM 264 CG LYS A 20 -10.657 -33.044 -10.734 1.00 -7.50 C ATOM 265 1HG LYS A 20 -11.136 -32.888 -9.767 1.00 -7.50 H ATOM 266 2HG LYS A 20 -10.005 -33.916 -10.686 1.00 -7.50 H ATOM 267 CD LYS A 20 -9.838 -31.820 -11.108 1.00 -7.50 C ATOM 268 1HD LYS A 20 -9.363 -31.998 -12.075 1.00 -7.50 H ATOM 269 2HD LYS A 20 -10.506 -30.963 -11.197 1.00 -7.50 H ATOM 270 CE LYS A 20 -8.768 -31.510 -10.077 1.00 -7.50 C ATOM 271 1HE LYS A 20 -9.237 -31.331 -9.107 1.00 -7.50 H ATOM 272 2HE LYS A 20 -8.088 -32.360 -9.998 1.00 -7.50 H ATOM 273 NZ LYS A 20 -8.011 -30.289 -10.517 1.00 -7.50 N ATOM 274 1HZ LYS A 20 -7.283 -30.070 -9.852 1.00 -7.50 H ATOM 275 2HZ LYS A 20 -8.640 -29.503 -10.602 1.00 -7.50 H ATOM 276 3HZ LYS A 20 -7.589 -30.468 -11.426 1.00 -7.50 H ATOM 277 N ASN A 21 -14.753 -33.947 -12.809 1.00-14.88 N ATOM 278 H ASN A 21 -15.064 -33.463 -11.980 1.00-14.88 H ATOM 279 CA ASN A 21 -15.661 -33.960 -13.976 1.00-14.88 C ATOM 280 HA ASN A 21 -16.604 -33.511 -13.664 1.00-14.88 H ATOM 281 C ASN A 21 -15.959 -35.368 -14.524 1.00-14.88 C ATOM 282 O ASN A 21 -16.283 -35.529 -15.693 1.00-14.88 O ATOM 283 CB ASN A 21 -15.106 -33.100 -15.130 1.00-14.88 C ATOM 284 1HB ASN A 21 -14.235 -33.594 -15.560 1.00-14.88 H ATOM 285 2HB ASN A 21 -15.863 -33.013 -15.910 1.00-14.88 H ATOM 286 CG ASN A 21 -14.703 -31.717 -14.697 1.00-14.88 C ATOM 287 OD1 ASN A 21 -15.263 -31.141 -13.776 1.00-14.88 O ATOM 288 ND2 ASN A 21 -13.704 -31.177 -15.341 1.00-14.88 N ATOM 289 1HD2 ASN A 21 -13.421 -30.247 -15.091 1.00-14.88 H ATOM 290 2HD2 ASN A 21 -13.242 -31.688 -16.080 1.00-14.88 H ATOM 291 N LYS A 22 -15.763 -36.385 -13.687 1.00 7.46 N ATOM 292 H LYS A 22 -15.530 -36.170 -12.733 1.00 7.46 H ATOM 293 CA LYS A 22 -15.760 -37.802 -14.085 1.00 7.46 C ATOM 294 HA LYS A 22 -15.414 -38.353 -13.216 1.00 7.46 H ATOM 295 C LYS A 22 -14.754 -38.166 -15.193 1.00 7.46 C ATOM 296 O LYS A 22 -14.933 -39.150 -15.900 1.00 7.46 O ATOM 297 CB LYS A 22 -17.179 -38.321 -14.359 1.00 7.46 C ATOM 298 1HB LYS A 22 -17.694 -37.655 -15.051 1.00 7.46 H ATOM 299 2HB LYS A 22 -17.115 -39.310 -14.809 1.00 7.46 H ATOM 300 CG LYS A 22 -17.975 -38.463 -13.069 1.00 7.46 C ATOM 301 1HG LYS A 22 -17.424 -39.138 -12.418 1.00 7.46 H ATOM 302 2HG LYS A 22 -18.053 -37.496 -12.571 1.00 7.46 H ATOM 303 CD LYS A 22 -19.380 -39.017 -13.294 1.00 7.46 C ATOM 304 1HD LYS A 22 -20.026 -38.207 -13.635 1.00 7.46 H ATOM 305 2HD LYS A 22 -19.357 -39.782 -14.065 1.00 7.46 H ATOM 306 CE LYS A 22 -19.951 -39.627 -12.010 1.00 7.46 C ATOM 307 1HE LYS A 22 -19.890 -38.885 -11.211 1.00 7.46 H ATOM 308 2HE LYS A 22 -21.003 -39.870 -12.177 1.00 7.46 H ATOM 309 NZ LYS A 22 -19.225 -40.885 -11.590 1.00 7.46 N ATOM 310 1HZ LYS A 22 -19.515 -41.169 -10.665 1.00 7.46 H ATOM 311 2HZ LYS A 22 -18.221 -40.742 -11.605 1.00 7.46 H ATOM 312 3HZ LYS A 22 -19.438 -41.640 -12.237 1.00 7.46 H ATOM 313 N VAL A 23 -13.643 -37.443 -15.248 1.00-10.19 N ATOM 314 H VAL A 23 -13.554 -36.630 -14.647 1.00-10.19 H ATOM 315 CA VAL A 23 -12.487 -37.722 -16.106 1.00-10.19 C ATOM 316 HA VAL A 23 -12.618 -38.665 -16.625 1.00-10.19 H ATOM 317 C VAL A 23 -11.278 -37.816 -15.165 1.00-10.19 C ATOM 318 O VAL A 23 -11.190 -37.089 -14.180 1.00-10.19 O ATOM 319 CB VAL A 23 -12.304 -36.596 -17.165 1.00-10.19 C ATOM 320 HB VAL A 23 -12.225 -35.649 -16.643 1.00-10.19 H ATOM 321 CG1 VAL A 23 -11.032 -36.797 -18.012 1.00-10.19 C ATOM 322 1HG1 VAL A 23 -10.973 -36.022 -18.777 1.00-10.19 H ATOM 323 2HG1 VAL A 23 -11.045 -37.775 -18.498 1.00-10.19 H ATOM 324 3HG1 VAL A 23 -10.145 -36.711 -17.384 1.00-10.19 H ATOM 325 CG2 VAL A 23 -13.527 -36.527 -18.091 1.00-10.19 C ATOM 326 1HG2 VAL A 23 -13.380 -35.749 -18.840 1.00-10.19 H ATOM 327 2HG2 VAL A 23 -14.420 -36.278 -17.517 1.00-10.19 H ATOM 328 3HG2 VAL A 23 -13.680 -37.484 -18.593 1.00-10.19 H ATOM 329 N CYS A 24 -10.368 -38.747 -15.402 1.00-12.94 N ATOM 330 H CYS A 24 -10.439 -39.328 -16.237 1.00-12.94 H ATOM 331 CA CYS A 24 -9.240 -38.964 -14.498 1.00-12.94 C ATOM 332 HA CYS A 24 -9.528 -38.693 -13.483 1.00-12.94 H ATOM 333 C CYS A 24 -8.006 -38.149 -14.893 1.00-12.94 C ATOM 334 O CYS A 24 -7.167 -38.629 -15.651 1.00-12.94 O ATOM 335 CB CYS A 24 -8.898 -40.447 -14.528 1.00-12.94 C ATOM 336 1HB CYS A 24 -8.584 -40.705 -15.535 1.00-12.94 H ATOM 337 2HB CYS A 24 -8.076 -40.642 -13.842 1.00-12.94 H ATOM 338 SG CYS A 24 -10.306 -41.497 -14.065 1.00-12.94 S ATOM 339 N TYR A 25 -7.882 -36.923 -14.413 1.00 -0.72 N ATOM 340 H TYR A 25 -8.548 -36.590 -13.717 1.00 -0.72 H ATOM 341 CA TYR A 25 -6.808 -36.024 -14.837 1.00 -0.72 C ATOM 342 HA TYR A 25 -6.597 -36.212 -15.883 1.00 -0.72 H ATOM 343 C TYR A 25 -5.516 -36.145 -14.023 1.00 -0.72 C ATOM 344 O TYR A 25 -5.535 -35.888 -12.815 1.00 -0.72 O ATOM 345 CB TYR A 25 -7.253 -34.573 -14.670 1.00 -0.72 C ATOM 346 1HB TYR A 25 -7.485 -34.397 -13.620 1.00 -0.72 H ATOM 347 2HB TYR A 25 -6.416 -33.940 -14.942 1.00 -0.72 H ATOM 348 CG TYR A 25 -8.446 -34.140 -15.486 1.00 -0.72 C ATOM 349 CD1 TYR A 25 -9.737 -34.170 -14.930 1.00 -0.72 C ATOM 350 HD1 TYR A 25 -9.889 -34.596 -13.948 1.00 -0.72 H ATOM 351 CD2 TYR A 25 -8.287 -33.624 -16.788 1.00 -0.72 C ATOM 352 HD2 TYR A 25 -7.309 -33.594 -17.242 1.00 -0.72 H ATOM 353 CE1 TYR A 25 -10.843 -33.636 -15.635 1.00 -0.72 C ATOM 354 HE1 TYR A 25 -11.824 -33.639 -15.195 1.00 -0.72 H ATOM 355 CE2 TYR A 25 -9.403 -33.117 -17.510 1.00 -0.72 C ATOM 356 HE2 TYR A 25 -9.270 -32.723 -18.505 1.00 -0.72 H ATOM 357 CZ TYR A 25 -10.668 -33.118 -16.916 1.00 -0.72 C ATOM 358 OH TYR A 25 -11.761 -32.609 -17.572 1.00 -0.72 O ATOM 359 HH TYR A 25 -11.547 -32.325 -18.464 1.00 -0.72 H ATOM 360 N ARG A 26 -4.370 -36.477 -14.612 1.00 12.66 N ATOM 361 H ARG A 26 -4.339 -36.649 -15.611 1.00 12.66 H ATOM 362 CA ARG A 26 -3.146 -36.477 -13.792 1.00 12.66 C ATOM 363 HA ARG A 26 -3.428 -36.814 -12.805 1.00 12.66 H ATOM 364 C ARG A 26 -2.666 -35.060 -13.615 1.00 12.66 C ATOM 365 O ARG A 26 -2.992 -34.191 -14.418 1.00 12.66 O ATOM 366 CB ARG A 26 -2.007 -37.405 -14.222 1.00 12.66 C ATOM 367 1HB ARG A 26 -1.249 -37.361 -13.439 1.00 12.66 H ATOM 368 2HB ARG A 26 -2.386 -38.420 -14.234 1.00 12.66 H ATOM 369 CG ARG A 26 -1.313 -37.124 -15.537 1.00 12.66 C ATOM 370 1HG ARG A 26 -1.967 -37.397 -16.364 1.00 12.66 H ATOM 371 2HG ARG A 26 -1.072 -36.067 -15.599 1.00 12.66 H ATOM 372 CD ARG A 26 -0.012 -37.925 -15.602 1.00 12.66 C ATOM 373 1HD ARG A 26 0.502 -37.709 -16.539 1.00 12.66 H ATOM 374 2HD ARG A 26 0.629 -37.596 -14.781 1.00 12.66 H ATOM 375 NE ARG A 26 -0.233 -39.375 -15.461 1.00 12.66 N ATOM 376 HE ARG A 26 -0.236 -39.738 -14.504 1.00 12.66 H ATOM 377 CZ ARG A 26 -0.431 -40.250 -16.437 1.00 12.66 C ATOM 378 NH1 ARG A 26 -0.676 -41.487 -16.119 1.00 12.66 N ATOM 379 1HH1 ARG A 26 -0.730 -41.744 -15.144 1.00 12.66 H ATOM 380 2HH1 ARG A 26 -0.820 -42.182 -16.833 1.00 12.66 H ATOM 381 NH2 ARG A 26 -0.399 -39.945 -17.711 1.00 12.66 N ATOM 382 1HH2 ARG A 26 -0.193 -38.999 -17.987 1.00 12.66 H ATOM 383 2HH2 ARG A 26 -0.563 -40.653 -18.407 1.00 12.66 H ATOM 384 N ASN A 27 -1.995 -34.836 -12.493 1.00 8.44 N ATOM 385 H ASN A 27 -1.785 -35.626 -11.898 1.00 8.44 H ATOM 386 CA ASN A 27 -1.547 -33.512 -12.041 1.00 8.44 C ATOM 387 HA ASN A 27 -1.048 -33.637 -11.080 1.00 8.44 H ATOM 388 C ASN A 27 -2.774 -32.619 -11.824 1.00 8.44 C ATOM 389 O ASN A 27 -2.684 -31.400 -11.798 1.00 8.44 O ATOM 390 CB ASN A 27 -0.545 -32.852 -13.015 1.00 8.44 C ATOM 391 1HB ASN A 27 -1.023 -32.677 -13.977 1.00 8.44 H ATOM 392 2HB ASN A 27 -0.250 -31.887 -12.605 1.00 8.44 H ATOM 393 CG ASN A 27 0.706 -33.676 -13.243 1.00 8.44 C ATOM 394 OD1 ASN A 27 0.664 -34.830 -13.652 1.00 8.44 O ATOM 395 ND2 ASN A 27 1.838 -33.082 -12.990 1.00 8.44 N ATOM 396 1HD2 ASN A 27 2.690 -33.596 -13.137 1.00 8.44 H ATOM 397 2HD2 ASN A 27 1.851 -32.131 -12.665 1.00 8.44 H ATOM 398 N GLY A 28 -3.944 -33.242 -11.736 1.00 34.20 N ATOM 399 H GLY A 28 -3.981 -34.250 -11.781 1.00 34.20 H ATOM 400 CA GLY A 28 -5.201 -32.527 -11.640 1.00 34.20 C ATOM 401 1HA GLY A 28 -5.960 -33.223 -11.284 1.00 34.20 H ATOM 402 2HA GLY A 28 -5.090 -31.732 -10.903 1.00 34.20 H ATOM 403 C GLY A 28 -5.700 -31.898 -12.929 1.00 34.20 C ATOM 404 O GLY A 28 -6.806 -31.358 -12.902 1.00 34.20 O ATOM 405 N VAL A 29 -4.923 -31.908 -14.009 1.00 3.06 N ATOM 406 H VAL A 29 -4.019 -32.360 -13.965 1.00 3.06 H ATOM 407 CA VAL A 29 -5.292 -31.204 -15.249 1.00 3.06 C ATOM 408 HA VAL A 29 -6.355 -30.973 -15.200 1.00 3.06 H ATOM 409 C VAL A 29 -5.080 -31.924 -16.590 1.00 3.06 C ATOM 410 O VAL A 29 -5.581 -31.456 -17.603 1.00 3.06 O ATOM 411 CB VAL A 29 -4.524 -29.841 -15.351 1.00 3.06 C ATOM 412 HB VAL A 29 -4.825 -29.342 -16.270 1.00 3.06 H ATOM 413 CG1 VAL A 29 -4.880 -28.906 -14.181 1.00 3.06 C ATOM 414 1HG1 VAL A 29 -4.439 -27.924 -14.355 1.00 3.06 H ATOM 415 2HG1 VAL A 29 -4.498 -29.306 -13.241 1.00 3.06 H ATOM 416 3HG1 VAL A 29 -5.963 -28.796 -14.119 1.00 3.06 H ATOM 417 CG2 VAL A 29 -2.995 -30.039 -15.382 1.00 3.06 C ATOM 418 1HG2 VAL A 29 -2.506 -29.068 -15.471 1.00 3.06 H ATOM 419 2HG2 VAL A 29 -2.716 -30.634 -16.250 1.00 3.06 H ATOM 420 3HG2 VAL A 29 -2.647 -30.525 -14.470 1.00 3.06 H ATOM 421 N ILE A 30 -4.340 -33.027 -16.640 1.00 -2.93 N ATOM 422 H ILE A 30 -3.965 -33.431 -15.789 1.00 -2.93 H ATOM 423 CA ILE A 30 -3.985 -33.654 -17.922 1.00 -2.93 C ATOM 424 HA ILE A 30 -3.955 -32.873 -18.674 1.00 -2.93 H ATOM 425 C ILE A 30 -5.030 -34.715 -18.318 1.00 -2.93 C ATOM 426 O ILE A 30 -5.163 -35.724 -17.601 1.00 -2.93 O ATOM 427 CB ILE A 30 -2.559 -34.287 -17.881 1.00 -2.93 C ATOM 428 HB ILE A 30 -2.550 -35.067 -17.125 1.00 -2.93 H ATOM 429 CG1 ILE A 30 -1.525 -33.204 -17.496 1.00 -2.93 C ATOM 430 1HG1 ILE A 30 -1.528 -32.441 -18.275 1.00 -2.93 H ATOM 431 2HG1 ILE A 30 -1.836 -32.731 -16.568 1.00 -2.93 H ATOM 432 CG2 ILE A 30 -2.204 -34.925 -19.254 1.00 -2.93 C ATOM 433 1HG2 ILE A 30 -1.228 -35.405 -19.211 1.00 -2.93 H ATOM 434 2HG2 ILE A 30 -2.190 -34.159 -20.033 1.00 -2.93 H ATOM 435 3HG2 ILE A 30 -2.940 -35.685 -19.525 1.00 -2.93 H ATOM 436 CD1 ILE A 30 -0.071 -33.664 -17.289 1.00 -2.93 C ATOM 437 1HD1 ILE A 30 0.534 -32.805 -16.997 1.00 -2.93 H ATOM 438 2HD1 ILE A 30 0.336 -34.076 -18.212 1.00 -2.93 H ATOM 439 3HD1 ILE A 30 -0.022 -34.408 -16.498 1.00 -2.93 H ATOM 440 N PRO A 31 -5.788 -34.505 -19.422 1.00 16.93 N ATOM 441 CA PRO A 31 -6.859 -35.437 -19.815 1.00 16.93 C ATOM 442 HA PRO A 31 -7.601 -35.501 -19.021 1.00 16.93 H ATOM 443 C PRO A 31 -6.431 -36.844 -20.202 1.00 16.93 C ATOM 444 O PRO A 31 -7.338 -37.700 -20.278 1.00 16.93 O ATOM 445 OXT PRO A 31 -5.224 -37.145 -20.305 1.00 16.93 O ATOM 446 CB PRO A 31 -7.479 -34.763 -21.044 1.00 16.93 C ATOM 447 1HB PRO A 31 -7.041 -35.179 -21.952 1.00 16.93 H ATOM 448 2HB PRO A 31 -8.561 -34.890 -21.049 1.00 16.93 H ATOM 449 CG PRO A 31 -7.125 -33.347 -20.915 1.00 16.93 C ATOM 450 1HG PRO A 31 -7.165 -32.843 -21.880 1.00 16.93 H ATOM 451 2HG PRO A 31 -7.783 -32.860 -20.196 1.00 16.93 H ATOM 452 CD PRO A 31 -5.731 -33.390 -20.389 1.00 16.93 C ATOM 453 1HD PRO A 31 -5.022 -33.616 -21.187 1.00 16.93 H ATOM 454 2HD PRO A 31 -5.489 -32.443 -19.911 1.00 16.93 H TER 455 PRO A 31 CONECT 12 9 233 CONECT 55 52 254 CONECT 134 131 338 CONECT 233 12 230 CONECT 254 55 251 CONECT 338 134 335 END
SEQUENCE	CGESCVFIPCISTLLGCSCKNKVCYRNGVIP
HELICITY	32.30	INSTAB. INDEX	26.35	FLEXIBILITY	14.01
a HYD. MOM.	37.12	b HYD. MOM.	13.01	c HYD. MOM	1.04
a MEAN HYD. MOM.	1.20	b MEAN HYD. MOM.	0.42	c MEAN HYD. MOM.	0.03
CHARGE pH5	2.15	CHARGE pH7	1.73	CHARGE pH9	-3.27
Δ CHARGE pH5-pH9	5.42	ISOELECTRIC POINT	8.33	BOMAN INDEX	0.28
ΔG	8	CPP	-0,55	MLP	-2,56
MOLECULAR VOLUME		POLARITY
MIC E. coli	0,40	MIC P. aeruginosa	26	MIC S. typhimurium
MIC S. aureus	14	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Magnoliophyta	CLASS	Magnoliopsida	ORDER	Gentianales
FAMILY	Rubiaceae	GENUS	Chassalia	SPECIES	Chassalia parviflora
DATE	1999
TITLE PAPER	An unusual structural motif of antimicrobial peptides containing end-to-end macrocycle and cystine-knot disulfides