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ID	1799	NAME	Circulin-A   Blast NCBI-PROT
LENGTH	30	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\GIPCGESCVWIPCISAALGCSCKNKVCYRN.pdb REMARK YASARA Written on: Wed May 14 14:30:19 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 429 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 30 GLY ILE PRO CYS GLY GLU SER CYS VAL TRP ILE PRO CYS SEQRES 2 A 30 ILE SER ALA ALA LEU GLY CYS SER CYS LYS ASN LYS VAL SEQRES 3 A 30 CYS TYR ARG ASN 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 4 CYS A 20 2.03 SSBOND 3 CYS A 8 CYS A 22 2.03 SSBOND 5 CYS A 13 CYS A 27 2.03 ATOM 1 N GLY A 1 33.548 -1.201 23.929 1.00-21.73 N ATOM 2 1H GLY A 1 33.627 -1.060 22.932 1.00-21.73 H ATOM 3 2H GLY A 1 34.460 -1.396 24.316 1.00-21.73 H ATOM 4 3H GLY A 1 33.178 -0.366 24.361 1.00-21.73 H ATOM 5 CA GLY A 1 32.642 -2.341 24.204 1.00-21.73 C ATOM 6 1HA GLY A 1 31.660 -2.132 23.782 1.00-21.73 H ATOM 7 2HA GLY A 1 33.050 -3.244 23.750 1.00-21.73 H ATOM 8 C GLY A 1 32.507 -2.550 25.686 1.00-21.73 C ATOM 9 O GLY A 1 33.062 -1.736 26.408 1.00-21.73 O ATOM 10 N ILE A 2 31.820 -3.588 26.143 1.00 10.01 N ATOM 11 H ILE A 2 31.376 -4.235 25.508 1.00 10.01 H ATOM 12 CA ILE A 2 31.710 -3.870 27.577 1.00 10.01 C ATOM 13 HA ILE A 2 31.352 -2.986 28.101 1.00 10.01 H ATOM 14 C ILE A 2 33.135 -4.232 28.022 1.00 10.01 C ATOM 15 O ILE A 2 33.749 -5.084 27.381 1.00 10.01 O ATOM 16 CB ILE A 2 30.735 -5.060 27.825 1.00 10.01 C ATOM 17 HB ILE A 2 31.097 -5.920 27.263 1.00 10.01 H ATOM 18 CG1 ILE A 2 29.321 -4.709 27.316 1.00 10.01 C ATOM 19 1HG1 ILE A 2 28.899 -3.939 27.962 1.00 10.01 H ATOM 20 2HG1 ILE A 2 29.391 -4.300 26.310 1.00 10.01 H ATOM 21 CG2 ILE A 2 30.694 -5.435 29.309 1.00 10.01 C ATOM 22 1HG2 ILE A 2 30.003 -6.262 29.468 1.00 10.01 H ATOM 23 2HG2 ILE A 2 30.374 -4.584 29.914 1.00 10.01 H ATOM 24 3HG2 ILE A 2 31.670 -5.764 29.652 1.00 10.01 H ATOM 25 CD1 ILE A 2 28.340 -5.889 27.254 1.00 10.01 C ATOM 26 1HD1 ILE A 2 27.408 -5.563 26.793 1.00 10.01 H ATOM 27 2HD1 ILE A 2 28.119 -6.252 28.258 1.00 10.01 H ATOM 28 3HD1 ILE A 2 28.765 -6.703 26.664 1.00 10.01 H ATOM 29 N PRO A 3 33.703 -3.580 29.058 1.00 2.58 N ATOM 30 CA PRO A 3 35.121 -3.865 29.346 1.00 2.58 C ATOM 31 HA PRO A 3 35.721 -3.563 28.488 1.00 2.58 H ATOM 32 C PRO A 3 35.496 -5.303 29.702 1.00 2.58 C ATOM 33 O PRO A 3 36.620 -5.725 29.428 1.00 2.58 O ATOM 34 CB PRO A 3 35.427 -2.942 30.530 1.00 2.58 C ATOM 35 1HB PRO A 3 35.283 -3.477 31.467 1.00 2.58 H ATOM 36 2HB PRO A 3 36.444 -2.555 30.466 1.00 2.58 H ATOM 37 CG PRO A 3 34.446 -1.843 30.401 1.00 2.58 C ATOM 38 1HG PRO A 3 34.304 -1.331 31.351 1.00 2.58 H ATOM 39 2HG PRO A 3 34.778 -1.141 29.635 1.00 2.58 H ATOM 40 CD PRO A 3 33.188 -2.530 29.958 1.00 2.58 C ATOM 41 1HD PRO A 3 32.666 -2.975 30.805 1.00 2.58 H ATOM 42 2HD PRO A 3 32.543 -1.829 29.428 1.00 2.58 H ATOM 43 N CYS A 4 34.584 -6.067 30.288 1.00 8.01 N ATOM 44 H CYS A 4 33.706 -5.666 30.603 1.00 8.01 H ATOM 45 CA CYS A 4 34.827 -7.490 30.535 1.00 8.01 C ATOM 46 HA CYS A 4 35.897 -7.693 30.521 1.00 8.01 H ATOM 47 C CYS A 4 34.158 -8.411 29.523 1.00 8.01 C ATOM 48 O CYS A 4 34.299 -9.622 29.609 1.00 8.01 O ATOM 49 CB CYS A 4 34.296 -7.848 31.918 1.00 8.01 C ATOM 50 1HB CYS A 4 33.232 -7.630 31.956 1.00 8.01 H ATOM 51 2HB CYS A 4 34.443 -8.916 32.094 1.00 8.01 H ATOM 52 SG CYS A 4 35.156 -6.907 33.209 1.00 8.01 S ATOM 53 N GLY A 5 33.349 -7.854 28.633 1.00 12.41 N ATOM 54 H GLY A 5 33.313 -6.850 28.554 1.00 12.41 H ATOM 55 CA GLY A 5 32.485 -8.645 27.762 1.00 12.41 C ATOM 56 1HA GLY A 5 32.157 -8.022 26.932 1.00 12.41 H ATOM 57 2HA GLY A 5 33.060 -9.479 27.358 1.00 12.41 H ATOM 58 C GLY A 5 31.251 -9.212 28.451 1.00 12.41 C ATOM 59 O GLY A 5 30.154 -9.212 27.898 1.00 12.41 O ATOM 60 N GLU A 6 31.428 -9.676 29.677 1.00 -3.77 N ATOM 61 H GLU A 6 32.363 -9.655 30.067 1.00 -3.77 H ATOM 62 CA GLU A 6 30.365 -10.268 30.478 1.00 -3.77 C ATOM 63 HA GLU A 6 29.979 -11.144 29.958 1.00 -3.77 H ATOM 64 C GLU A 6 29.216 -9.305 30.747 1.00 -3.77 C ATOM 65 O GLU A 6 29.409 -8.116 31.009 1.00 -3.77 O ATOM 66 CB GLU A 6 30.916 -10.681 31.842 1.00 -3.77 C ATOM 67 1HB GLU A 6 31.268 -9.783 32.334 1.00 -3.77 H ATOM 68 2HB GLU A 6 30.103 -11.104 32.433 1.00 -3.77 H ATOM 69 CG GLU A 6 32.061 -11.661 31.826 1.00 -3.77 C ATOM 70 1HG GLU A 6 31.748 -12.567 31.304 1.00 -3.77 H ATOM 71 2HG GLU A 6 32.908 -11.222 31.300 1.00 -3.77 H ATOM 72 CD GLU A 6 32.491 -12.011 33.236 1.00 -3.77 C ATOM 73 OE1 GLU A 6 32.734 -11.109 34.064 1.00 -3.77 O ATOM 74 OE2 GLU A 6 32.605 -13.211 33.541 1.00 -3.77 O ATOM 75 N SER A 7 28.008 -9.842 30.736 1.00 5.84 N ATOM 76 H SER A 7 27.898 -10.822 30.527 1.00 5.84 H ATOM 77 CA SER A 7 26.812 -9.072 31.046 1.00 5.84 C ATOM 78 HA SER A 7 27.081 -8.054 31.298 1.00 5.84 H ATOM 79 C SER A 7 26.130 -9.709 32.245 1.00 5.84 C ATOM 80 O SER A 7 25.457 -10.730 32.108 1.00 5.84 O ATOM 81 CB SER A 7 25.891 -9.034 29.830 1.00 5.84 C ATOM 82 1HB SER A 7 25.591 -10.050 29.570 1.00 5.84 H ATOM 83 2HB SER A 7 25.006 -8.443 30.061 1.00 5.84 H ATOM 84 OG SER A 7 26.576 -8.453 28.734 1.00 5.84 O ATOM 85 HG SER A 7 27.482 -8.783 28.721 1.00 5.84 H ATOM 86 N CYS A 8 26.324 -9.125 33.421 1.00 18.57 N ATOM 87 H CYS A 8 26.887 -8.290 33.459 1.00 18.57 H ATOM 88 CA CYS A 8 25.758 -9.609 34.683 1.00 18.57 C ATOM 89 HA CYS A 8 25.923 -10.683 34.728 1.00 18.57 H ATOM 90 C CYS A 8 24.240 -9.397 34.834 1.00 18.57 C ATOM 91 O CYS A 8 23.730 -9.009 35.891 1.00 18.57 O ATOM 92 CB CYS A 8 26.519 -8.983 35.860 1.00 18.57 C ATOM 93 1HB CYS A 8 26.001 -9.221 36.789 1.00 18.57 H ATOM 94 2HB CYS A 8 27.506 -9.443 35.906 1.00 18.57 H ATOM 95 SG CYS A 8 26.745 -7.183 35.721 1.00 18.57 S ATOM 96 N VAL A 9 23.501 -9.664 33.767 1.00 6.94 N ATOM 97 H VAL A 9 23.969 -9.956 32.914 1.00 6.94 H ATOM 98 CA VAL A 9 22.048 -9.567 33.778 1.00 6.94 C ATOM 99 HA VAL A 9 21.778 -8.650 34.282 1.00 6.94 H ATOM 100 C VAL A 9 21.494 -10.751 34.563 1.00 6.94 C ATOM 101 O VAL A 9 20.629 -10.580 35.421 1.00 6.94 O ATOM 102 CB VAL A 9 21.446 -9.546 32.342 1.00 6.94 C ATOM 103 HB VAL A 9 21.613 -10.517 31.879 1.00 6.94 H ATOM 104 CG1 VAL A 9 19.940 -9.257 32.383 1.00 6.94 C ATOM 105 1HG1 VAL A 9 19.526 -9.318 31.376 1.00 6.94 H ATOM 106 2HG1 VAL A 9 19.753 -8.261 32.784 1.00 6.94 H ATOM 107 3HG1 VAL A 9 19.430 -9.993 33.005 1.00 6.94 H ATOM 108 CG2 VAL A 9 22.128 -8.483 31.468 1.00 6.94 C ATOM 109 1HG2 VAL A 9 21.680 -8.480 30.474 1.00 6.94 H ATOM 110 2HG2 VAL A 9 23.188 -8.700 31.359 1.00 6.94 H ATOM 111 3HG2 VAL A 9 22.015 -7.493 31.909 1.00 6.94 H ATOM 112 N TRP A 10 22.039 -11.933 34.302 1.00-16.90 N ATOM 113 H TRP A 10 22.747 -12.000 33.589 1.00-16.90 H ATOM 114 CA TRP A 10 21.585 -13.168 34.951 1.00-16.90 C ATOM 115 HA TRP A 10 20.809 -12.930 35.678 1.00-16.90 H ATOM 116 C TRP A 10 22.692 -13.933 35.672 1.00-16.90 C ATOM 117 O TRP A 10 22.455 -14.987 36.248 1.00-16.90 O ATOM 118 CB TRP A 10 20.982 -14.102 33.899 1.00-16.90 C ATOM 119 1HB TRP A 10 21.789 -14.533 33.307 1.00-16.90 H ATOM 120 2HB TRP A 10 20.461 -14.912 34.411 1.00-16.90 H ATOM 121 CG TRP A 10 20.021 -13.426 32.960 1.00-16.90 C ATOM 122 CD1 TRP A 10 20.181 -13.237 31.622 1.00-16.90 C ATOM 123 HD1 TRP A 10 21.052 -13.560 31.065 1.00-16.90 H ATOM 124 CD2 TRP A 10 18.736 -12.856 33.275 1.00-16.90 C ATOM 125 NE1 TRP A 10 19.099 -12.608 31.070 1.00-16.90 N ATOM 126 HE1 TRP A 10 19.007 -12.382 30.090 1.00-16.90 H ATOM 127 CE2 TRP A 10 18.187 -12.357 32.058 1.00-16.90 C ATOM 128 CE3 TRP A 10 17.995 -12.701 34.466 1.00-16.90 C ATOM 129 HE3 TRP A 10 18.386 -13.068 35.403 1.00-16.90 H ATOM 130 CZ2 TRP A 10 16.934 -11.711 32.003 1.00-16.90 C ATOM 131 HZ2 TRP A 10 16.544 -11.337 31.069 1.00-16.90 H ATOM 132 CZ3 TRP A 10 16.734 -12.051 34.416 1.00-16.90 C ATOM 133 HZ3 TRP A 10 16.155 -11.933 35.321 1.00-16.90 H ATOM 134 CH2 TRP A 10 16.219 -11.564 33.179 1.00-16.90 C ATOM 135 HH2 TRP A 10 15.253 -11.080 33.159 1.00-16.90 H ATOM 136 N ILE A 11 23.912 -13.425 35.584 1.00 8.52 N ATOM 137 H ILE A 11 24.049 -12.517 35.177 1.00 8.52 H ATOM 138 CA ILE A 11 25.100 -14.128 36.071 1.00 8.52 C ATOM 139 HA ILE A 11 24.797 -14.980 36.678 1.00 8.52 H ATOM 140 C ILE A 11 25.903 -13.172 36.954 1.00 8.52 C ATOM 141 O ILE A 11 25.702 -11.958 36.872 1.00 8.52 O ATOM 142 CB ILE A 11 25.974 -14.654 34.879 1.00 8.52 C ATOM 143 HB ILE A 11 26.873 -15.110 35.293 1.00 8.52 H ATOM 144 CG1 ILE A 11 26.398 -13.505 33.940 1.00 8.52 C ATOM 145 1HG1 ILE A 11 25.529 -13.174 33.372 1.00 8.52 H ATOM 146 2HG1 ILE A 11 26.742 -12.669 34.542 1.00 8.52 H ATOM 147 CG2 ILE A 11 25.205 -15.746 34.094 1.00 8.52 C ATOM 148 1HG2 ILE A 11 25.866 -16.223 33.371 1.00 8.52 H ATOM 149 2HG2 ILE A 11 24.352 -15.314 33.569 1.00 8.52 H ATOM 150 3HG2 ILE A 11 24.842 -16.510 34.784 1.00 8.52 H ATOM 151 CD1 ILE A 11 27.524 -13.840 32.954 1.00 8.52 C ATOM 152 1HD1 ILE A 11 27.780 -12.946 32.386 1.00 8.52 H ATOM 153 2HD1 ILE A 11 27.204 -14.620 32.263 1.00 8.52 H ATOM 154 3HD1 ILE A 11 28.406 -14.175 33.503 1.00 8.52 H ATOM 155 N PRO A 12 26.804 -13.687 37.810 1.00 -3.64 N ATOM 156 CA PRO A 12 27.821 -12.775 38.351 1.00 -3.64 C ATOM 157 HA PRO A 12 27.364 -11.944 38.889 1.00 -3.64 H ATOM 158 C PRO A 12 28.762 -12.278 37.259 1.00 -3.64 C ATOM 159 O PRO A 12 28.793 -12.830 36.166 1.00 -3.64 O ATOM 160 CB PRO A 12 28.620 -13.675 39.305 1.00 -3.64 C ATOM 161 1HB PRO A 12 29.521 -14.034 38.805 1.00 -3.64 H ATOM 162 2HB PRO A 12 28.878 -13.143 40.220 1.00 -3.64 H ATOM 163 CG PRO A 12 27.720 -14.821 39.596 1.00 -3.64 C ATOM 164 1HG PRO A 12 28.288 -15.696 39.914 1.00 -3.64 H ATOM 165 2HG PRO A 12 26.988 -14.538 40.353 1.00 -3.64 H ATOM 166 CD PRO A 12 27.042 -15.063 38.283 1.00 -3.64 C ATOM 167 1HD PRO A 12 27.701 -15.596 37.595 1.00 -3.64 H ATOM 168 2HD PRO A 12 26.105 -15.602 38.429 1.00 -3.64 H ATOM 169 N CYS A 13 29.625 -11.327 37.578 1.00 -3.96 N ATOM 170 H CYS A 13 29.546 -10.821 38.443 1.00 -3.96 H ATOM 171 CA CYS A 13 30.828 -11.146 36.773 1.00 -3.96 C ATOM 172 HA CYS A 13 30.596 -11.260 35.714 1.00 -3.96 H ATOM 173 C CYS A 13 31.746 -12.279 37.223 1.00 -3.96 C ATOM 174 O CYS A 13 32.247 -12.266 38.346 1.00 -3.96 O ATOM 175 CB CYS A 13 31.463 -9.778 37.015 1.00 -3.96 C ATOM 176 1HB CYS A 13 31.778 -9.707 38.057 1.00 -3.96 H ATOM 177 2HB CYS A 13 32.344 -9.689 36.381 1.00 -3.96 H ATOM 178 SG CYS A 13 30.316 -8.413 36.645 1.00 -3.96 S ATOM 179 N ILE A 14 31.874 -13.311 36.406 1.00-19.76 N ATOM 180 H ILE A 14 31.473 -13.264 35.474 1.00-19.76 H ATOM 181 CA ILE A 14 32.575 -14.534 36.795 1.00-19.76 C ATOM 182 HA ILE A 14 32.326 -14.787 37.826 1.00-19.76 H ATOM 183 C ILE A 14 34.064 -14.213 36.711 1.00-19.76 C ATOM 184 O ILE A 14 34.875 -14.645 37.532 1.00-19.76 O ATOM 185 CB ILE A 14 32.171 -15.726 35.869 1.00-19.76 C ATOM 186 HB ILE A 14 32.418 -15.465 34.840 1.00-19.76 H ATOM 187 CG1 ILE A 14 30.646 -15.962 35.960 1.00-19.76 C ATOM 188 1HG1 ILE A 14 30.410 -16.327 36.960 1.00-19.76 H ATOM 189 2HG1 ILE A 14 30.130 -15.017 35.822 1.00-19.76 H ATOM 190 CG2 ILE A 14 32.949 -17.014 36.246 1.00-19.76 C ATOM 191 1HG2 ILE A 14 32.692 -17.824 35.564 1.00-19.76 H ATOM 192 2HG2 ILE A 14 32.715 -17.311 37.269 1.00-19.76 H ATOM 193 3HG2 ILE A 14 34.022 -16.837 36.165 1.00-19.76 H ATOM 194 CD1 ILE A 14 30.057 -16.938 34.933 1.00-19.76 C ATOM 195 1HD1 ILE A 14 28.971 -16.944 35.025 1.00-19.76 H ATOM 196 2HD1 ILE A 14 30.431 -17.946 35.109 1.00-19.76 H ATOM 197 3HD1 ILE A 14 30.326 -16.618 33.925 1.00-19.76 H ATOM 198 N SER A 15 34.409 -13.348 35.769 1.00 13.60 N ATOM 199 H SER A 15 33.685 -13.000 35.137 1.00 13.60 H ATOM 200 CA SER A 15 35.776 -12.871 35.570 1.00 13.60 C ATOM 201 HA SER A 15 36.450 -13.718 35.690 1.00 13.60 H ATOM 202 C SER A 15 36.192 -11.788 36.567 1.00 13.60 C ATOM 203 O SER A 15 36.989 -10.907 36.252 1.00 13.60 O ATOM 204 CB SER A 15 35.916 -12.341 34.145 1.00 13.60 C ATOM 205 1HB SER A 15 35.319 -11.436 34.035 1.00 13.60 H ATOM 206 2HB SER A 15 36.961 -12.107 33.946 1.00 13.60 H ATOM 207 OG SER A 15 35.462 -13.317 33.220 1.00 13.60 O ATOM 208 HG SER A 15 34.498 -13.401 33.304 1.00 13.60 H ATOM 209 N ALA A 16 35.689 -11.867 37.793 1.00 2.15 N ATOM 210 H ALA A 16 35.061 -12.636 38.005 1.00 2.15 H ATOM 211 CA ALA A 16 35.997 -10.910 38.857 1.00 2.15 C ATOM 212 HA ALA A 16 35.685 -9.919 38.531 1.00 2.15 H ATOM 213 C ALA A 16 37.497 -10.841 39.174 1.00 2.15 C ATOM 214 O ALA A 16 37.991 -9.832 39.662 1.00 2.15 O ATOM 215 CB ALA A 16 35.197 -11.273 40.109 1.00 2.15 C ATOM 216 1HB ALA A 16 34.130 -11.239 39.884 1.00 2.15 H ATOM 217 2HB ALA A 16 35.411 -10.548 40.896 1.00 2.15 H ATOM 218 3HB ALA A 16 35.465 -12.273 40.453 1.00 2.15 H ATOM 219 N ALA A 17 38.233 -11.885 38.817 1.00 -3.54 N ATOM 220 H ALA A 17 37.768 -12.689 38.428 1.00 -3.54 H ATOM 221 CA ALA A 17 39.692 -11.898 38.931 1.00 -3.54 C ATOM 222 HA ALA A 17 39.959 -11.715 39.973 1.00 -3.54 H ATOM 223 C ALA A 17 40.374 -10.808 38.083 1.00 -3.54 C ATOM 224 O ALA A 17 41.491 -10.401 38.373 1.00 -3.54 O ATOM 225 CB ALA A 17 40.211 -13.286 38.530 1.00 -3.54 C ATOM 226 1HB ALA A 17 39.766 -14.048 39.171 1.00 -3.54 H ATOM 227 2HB ALA A 17 41.296 -13.312 38.649 1.00 -3.54 H ATOM 228 3HB ALA A 17 39.963 -13.493 37.487 1.00 -3.54 H ATOM 229 N LEU A 18 39.694 -10.320 37.053 1.00-16.12 N ATOM 230 H LEU A 18 38.765 -10.682 36.855 1.00-16.12 H ATOM 231 CA LEU A 18 40.207 -9.253 36.188 1.00-16.12 C ATOM 232 HA LEU A 18 41.297 -9.264 36.201 1.00-16.12 H ATOM 233 C LEU A 18 39.729 -7.887 36.681 1.00-16.12 C ATOM 234 O LEU A 18 39.855 -6.880 35.987 1.00-16.12 O ATOM 235 CB LEU A 18 39.715 -9.462 34.749 1.00-16.12 C ATOM 236 1HB LEU A 18 38.634 -9.348 34.756 1.00-16.12 H ATOM 237 2HB LEU A 18 40.126 -8.659 34.137 1.00-16.12 H ATOM 238 CG LEU A 18 40.032 -10.790 34.047 1.00-16.12 C ATOM 239 HG LEU A 18 39.605 -11.607 34.628 1.00-16.12 H ATOM 240 CD1 LEU A 18 39.376 -10.794 32.666 1.00-16.12 C ATOM 241 1HD1 LEU A 18 39.531 -11.763 32.189 1.00-16.12 H ATOM 242 2HD1 LEU A 18 39.804 -10.012 32.039 1.00-16.12 H ATOM 243 3HD1 LEU A 18 38.302 -10.628 32.766 1.00-16.12 H ATOM 244 CD2 LEU A 18 41.535 -11.039 33.899 1.00-16.12 C ATOM 245 1HD2 LEU A 18 41.702 -11.975 33.366 1.00-16.12 H ATOM 246 2HD2 LEU A 18 41.995 -11.117 34.885 1.00-16.12 H ATOM 247 3HD2 LEU A 18 42.001 -10.222 33.348 1.00-16.12 H ATOM 248 N GLY A 19 39.132 -7.867 37.864 1.00 -2.26 N ATOM 249 H GLY A 19 39.067 -8.720 38.412 1.00 -2.26 H ATOM 250 CA GLY A 19 38.559 -6.655 38.427 1.00 -2.26 C ATOM 251 1HA GLY A 19 38.551 -6.748 39.513 1.00 -2.26 H ATOM 252 2HA GLY A 19 39.169 -5.795 38.153 1.00 -2.26 H ATOM 253 C GLY A 19 37.139 -6.419 37.960 1.00 -2.26 C ATOM 254 O GLY A 19 36.579 -5.345 38.176 1.00 -2.26 O ATOM 255 N CYS A 20 36.552 -7.408 37.300 1.00 17.74 N ATOM 256 H CYS A 20 37.036 -8.279 37.164 1.00 17.74 H ATOM 257 CA CYS A 20 35.210 -7.252 36.753 1.00 17.74 C ATOM 258 HA CYS A 20 35.199 -6.331 36.182 1.00 17.74 H ATOM 259 C CYS A 20 34.155 -7.127 37.843 1.00 17.74 C ATOM 260 O CYS A 20 33.996 -7.999 38.694 1.00 17.74 O ATOM 261 CB CYS A 20 34.872 -8.395 35.801 1.00 17.74 C ATOM 262 1HB CYS A 20 34.971 -9.342 36.327 1.00 17.74 H ATOM 263 2HB CYS A 20 33.842 -8.291 35.464 1.00 17.74 H ATOM 264 SG CYS A 20 35.970 -8.366 34.354 1.00 17.74 S ATOM 265 N SER A 21 33.447 -6.011 37.797 1.00-20.16 N ATOM 266 H SER A 21 33.632 -5.345 37.045 1.00-20.16 H ATOM 267 CA SER A 21 32.440 -5.641 38.777 1.00-20.16 C ATOM 268 HA SER A 21 32.232 -6.484 39.435 1.00-20.16 H ATOM 269 C SER A 21 31.181 -5.262 38.010 1.00-20.16 C ATOM 270 O SER A 21 31.254 -4.816 36.865 1.00-20.16 O ATOM 271 CB SER A 21 32.962 -4.460 39.592 1.00-20.16 C ATOM 272 1HB SER A 21 33.141 -3.618 38.924 1.00-20.16 H ATOM 273 2HB SER A 21 32.221 -4.175 40.340 1.00-20.16 H ATOM 274 OG SER A 21 34.181 -4.806 40.228 1.00-20.16 O ATOM 275 HG SER A 21 34.849 -4.956 39.546 1.00-20.16 H ATOM 276 N CYS A 22 30.019 -5.495 38.597 1.00-21.67 N ATOM 277 H CYS A 22 29.994 -5.828 39.547 1.00-21.67 H ATOM 278 CA CYS A 22 28.761 -5.321 37.875 1.00-21.67 C ATOM 279 HA CYS A 22 28.919 -5.584 36.829 1.00-21.67 H ATOM 280 C CYS A 22 28.267 -3.876 37.948 1.00-21.67 C ATOM 281 O CYS A 22 28.085 -3.334 39.038 1.00-21.67 O ATOM 282 CB CYS A 22 27.715 -6.276 38.465 1.00-21.67 C ATOM 283 1HB CYS A 22 28.156 -7.271 38.524 1.00-21.67 H ATOM 284 2HB CYS A 22 27.473 -5.945 39.475 1.00-21.67 H ATOM 285 SG CYS A 22 26.172 -6.401 37.505 1.00-21.67 S ATOM 286 N LYS A 23 28.021 -3.250 36.804 1.00 -2.01 N ATOM 287 H LYS A 23 28.200 -3.735 35.919 1.00 -2.01 H ATOM 288 CA LYS A 23 27.496 -1.884 36.741 1.00 -2.01 C ATOM 289 HA LYS A 23 27.060 -1.612 37.701 1.00 -2.01 H ATOM 290 C LYS A 23 26.426 -1.855 35.668 1.00 -2.01 C ATOM 291 O LYS A 23 26.693 -2.220 34.537 1.00 -2.01 O ATOM 292 CB LYS A 23 28.631 -0.916 36.388 1.00 -2.01 C ATOM 293 1HB LYS A 23 29.391 -0.999 37.163 1.00 -2.01 H ATOM 294 2HB LYS A 23 29.072 -1.241 35.444 1.00 -2.01 H ATOM 295 CG LYS A 23 28.259 0.558 36.245 1.00 -2.01 C ATOM 296 1HG LYS A 23 29.131 1.096 35.873 1.00 -2.01 H ATOM 297 2HG LYS A 23 27.457 0.659 35.514 1.00 -2.01 H ATOM 298 CD LYS A 23 27.822 1.194 37.559 1.00 -2.01 C ATOM 299 1HD LYS A 23 26.941 0.678 37.940 1.00 -2.01 H ATOM 300 2HD LYS A 23 28.632 1.112 38.285 1.00 -2.01 H ATOM 301 CE LYS A 23 27.484 2.663 37.338 1.00 -2.01 C ATOM 302 1HE LYS A 23 28.371 3.177 36.958 1.00 -2.01 H ATOM 303 2HE LYS A 23 26.695 2.732 36.586 1.00 -2.01 H ATOM 304 NZ LYS A 23 27.018 3.326 38.603 1.00 -2.01 N ATOM 305 1HZ LYS A 23 26.809 4.299 38.423 1.00 -2.01 H ATOM 306 2HZ LYS A 23 27.740 3.267 39.309 1.00 -2.01 H ATOM 307 3HZ LYS A 23 26.183 2.866 38.939 1.00 -2.01 H ATOM 308 N ASN A 24 25.208 -1.477 36.037 1.00-11.99 N ATOM 309 H ASN A 24 25.049 -1.217 36.996 1.00-11.99 H ATOM 310 CA ASN A 24 24.068 -1.396 35.106 1.00-11.99 C ATOM 311 HA ASN A 24 23.171 -1.174 35.683 1.00-11.99 H ATOM 312 C ASN A 24 23.834 -2.739 34.397 1.00-11.99 C ATOM 313 O ASN A 24 23.396 -2.789 33.256 1.00-11.99 O ATOM 314 CB ASN A 24 24.243 -0.251 34.085 1.00-11.99 C ATOM 315 1HB ASN A 24 25.179 -0.375 33.542 1.00-11.99 H ATOM 316 2HB ASN A 24 23.428 -0.304 33.364 1.00-11.99 H ATOM 317 CG ASN A 24 24.199 1.127 34.712 1.00-11.99 C ATOM 318 OD1 ASN A 24 24.721 1.383 35.793 1.00-11.99 O ATOM 319 ND2 ASN A 24 23.556 2.036 34.033 1.00-11.99 N ATOM 320 1HD2 ASN A 24 23.480 2.963 34.412 1.00-11.99 H ATOM 321 2HD2 ASN A 24 23.137 1.802 33.148 1.00-11.99 H ATOM 322 N LYS A 25 24.157 -3.821 35.099 1.00 7.98 N ATOM 323 H LYS A 25 24.518 -3.689 36.028 1.00 7.98 H ATOM 324 CA LYS A 25 24.068 -5.201 34.603 1.00 7.98 C ATOM 325 HA LYS A 25 24.490 -5.820 35.387 1.00 7.98 H ATOM 326 C LYS A 25 24.928 -5.556 33.383 1.00 7.98 C ATOM 327 O LYS A 25 24.719 -6.590 32.748 1.00 7.98 O ATOM 328 CB LYS A 25 22.611 -5.668 34.487 1.00 7.98 C ATOM 329 1HB LYS A 25 22.020 -4.935 33.938 1.00 7.98 H ATOM 330 2HB LYS A 25 22.585 -6.609 33.948 1.00 7.98 H ATOM 331 CG LYS A 25 22.008 -5.915 35.864 1.00 7.98 C ATOM 332 1HG LYS A 25 22.661 -6.613 36.383 1.00 7.98 H ATOM 333 2HG LYS A 25 21.981 -4.986 36.431 1.00 7.98 H ATOM 334 CD LYS A 25 20.601 -6.506 35.807 1.00 7.98 C ATOM 335 1HD LYS A 25 19.887 -5.698 35.641 1.00 7.98 H ATOM 336 2HD LYS A 25 20.524 -7.204 34.979 1.00 7.98 H ATOM 337 CE LYS A 25 20.257 -7.243 37.106 1.00 7.98 C ATOM 338 1HE LYS A 25 20.414 -6.564 37.947 1.00 7.98 H ATOM 339 2HE LYS A 25 19.202 -7.523 37.080 1.00 7.98 H ATOM 340 NZ LYS A 25 21.083 -8.494 37.307 1.00 7.98 N ATOM 341 1HZ LYS A 25 20.944 -8.867 38.235 1.00 7.98 H ATOM 342 2HZ LYS A 25 22.070 -8.304 37.161 1.00 7.98 H ATOM 343 3HZ LYS A 25 20.804 -9.205 36.633 1.00 7.98 H ATOM 344 N VAL A 26 26.014 -4.820 33.189 1.00 4.33 N ATOM 345 H VAL A 26 26.130 -3.939 33.679 1.00 4.33 H ATOM 346 CA VAL A 26 27.138 -5.274 32.366 1.00 4.33 C ATOM 347 HA VAL A 26 26.975 -6.301 32.070 1.00 4.33 H ATOM 348 C VAL A 26 28.375 -5.237 33.263 1.00 4.33 C ATOM 349 O VAL A 26 28.357 -4.570 34.295 1.00 4.33 O ATOM 350 CB VAL A 26 27.308 -4.429 31.073 1.00 4.33 C ATOM 351 HB VAL A 26 28.179 -4.802 30.542 1.00 4.33 H ATOM 352 CG1 VAL A 26 26.089 -4.603 30.159 1.00 4.33 C ATOM 353 1HG1 VAL A 26 26.253 -4.073 29.221 1.00 4.33 H ATOM 354 2HG1 VAL A 26 25.191 -4.208 30.638 1.00 4.33 H ATOM 355 3HG1 VAL A 26 25.939 -5.661 29.938 1.00 4.33 H ATOM 356 CG2 VAL A 26 27.526 -2.938 31.370 1.00 4.33 C ATOM 357 1HG2 VAL A 26 27.715 -2.404 30.439 1.00 4.33 H ATOM 358 2HG2 VAL A 26 28.383 -2.805 32.031 1.00 4.33 H ATOM 359 3HG2 VAL A 26 26.641 -2.513 31.845 1.00 4.33 H ATOM 360 N CYS A 27 29.425 -5.976 32.943 1.00-12.20 N ATOM 361 H CYS A 27 29.427 -6.550 32.101 1.00-12.20 H ATOM 362 CA CYS A 27 30.612 -5.999 33.798 1.00-12.20 C ATOM 363 HA CYS A 27 30.337 -5.681 34.799 1.00-12.20 H ATOM 364 C CYS A 27 31.697 -5.059 33.284 1.00-12.20 C ATOM 365 O CYS A 27 32.135 -5.141 32.131 1.00-12.20 O ATOM 366 CB CYS A 27 31.155 -7.419 33.903 1.00-12.20 C ATOM 367 1HB CYS A 27 31.396 -7.765 32.901 1.00-12.20 H ATOM 368 2HB CYS A 27 32.065 -7.412 34.502 1.00-12.20 H ATOM 369 SG CYS A 27 29.961 -8.567 34.653 1.00-12.20 S ATOM 370 N TYR A 28 32.148 -4.179 34.161 1.00 23.26 N ATOM 371 H TYR A 28 31.814 -4.212 35.123 1.00 23.26 H ATOM 372 CA TYR A 28 33.187 -3.209 33.841 1.00 23.26 C ATOM 373 HA TYR A 28 33.489 -3.315 32.806 1.00 23.26 H ATOM 374 C TYR A 28 34.351 -3.562 34.746 1.00 23.26 C ATOM 375 O TYR A 28 34.164 -4.306 35.697 1.00 23.26 O ATOM 376 CB TYR A 28 32.711 -1.773 34.089 1.00 23.26 C ATOM 377 1HB TYR A 28 33.287 -1.106 33.449 1.00 23.26 H ATOM 378 2HB TYR A 28 31.661 -1.692 33.808 1.00 23.26 H ATOM 379 CG TYR A 28 32.893 -1.305 35.519 1.00 23.26 C ATOM 380 CD1 TYR A 28 33.984 -0.478 35.868 1.00 23.26 C ATOM 381 HD1 TYR A 28 34.689 -0.149 35.113 1.00 23.26 H ATOM 382 CD2 TYR A 28 32.003 -1.703 36.535 1.00 23.26 C ATOM 383 HD2 TYR A 28 31.169 -2.344 36.296 1.00 23.26 H ATOM 384 CE1 TYR A 28 34.191 -0.074 37.208 1.00 23.26 C ATOM 385 HE1 TYR A 28 35.048 0.540 37.455 1.00 23.26 H ATOM 386 CE2 TYR A 28 32.197 -1.282 37.878 1.00 23.26 C ATOM 387 HE2 TYR A 28 31.510 -1.587 38.652 1.00 23.26 H ATOM 388 CZ TYR A 28 33.295 -0.480 38.199 1.00 23.26 C ATOM 389 OH TYR A 28 33.491 -0.084 39.496 1.00 23.26 O ATOM 390 HH TYR A 28 34.305 0.416 39.598 1.00 23.26 H ATOM 391 N ARG A 29 35.529 -3.032 34.469 1.00 7.69 N ATOM 392 H ARG A 29 35.629 -2.383 33.695 1.00 7.69 H ATOM 393 CA ARG A 29 36.719 -3.225 35.289 1.00 7.69 C ATOM 394 HA ARG A 29 36.476 -3.276 36.353 1.00 7.69 H ATOM 395 C ARG A 29 37.444 -1.941 34.968 1.00 7.69 C ATOM 396 O ARG A 29 37.103 -1.346 33.938 1.00 7.69 O ATOM 397 CB ARG A 29 37.541 -4.444 34.844 1.00 7.69 C ATOM 398 1HB ARG A 29 38.470 -4.469 35.414 1.00 7.69 H ATOM 399 2HB ARG A 29 36.976 -5.344 35.073 1.00 7.69 H ATOM 400 CG ARG A 29 37.867 -4.456 33.355 1.00 7.69 C ATOM 401 1HG ARG A 29 36.936 -4.500 32.794 1.00 7.69 H ATOM 402 2HG ARG A 29 38.394 -3.544 33.084 1.00 7.69 H ATOM 403 CD ARG A 29 38.713 -5.638 32.947 1.00 7.69 C ATOM 404 1HD ARG A 29 39.704 -5.558 33.398 1.00 7.69 H ATOM 405 2HD ARG A 29 38.236 -6.554 33.296 1.00 7.69 H ATOM 406 NE ARG A 29 38.806 -5.671 31.480 1.00 7.69 N ATOM 407 HE ARG A 29 38.095 -6.203 30.997 1.00 7.69 H ATOM 408 CZ ARG A 29 39.695 -5.047 30.721 1.00 7.69 C ATOM 409 NH1 ARG A 29 39.598 -5.202 29.432 1.00 7.69 N ATOM 410 1HH1 ARG A 29 38.813 -5.722 29.059 1.00 7.69 H ATOM 411 2HH1 ARG A 29 40.274 -4.792 28.817 1.00 7.69 H ATOM 412 NH2 ARG A 29 40.649 -4.272 31.170 1.00 7.69 N ATOM 413 1HH2 ARG A 29 40.692 -4.038 32.162 1.00 7.69 H ATOM 414 2HH2 ARG A 29 41.317 -3.868 30.544 1.00 7.69 H ATOM 415 N ASN A 30 38.425 -1.598 35.791 1.00-14.81 N ATOM 416 H ASN A 30 38.570 -2.157 36.612 1.00-14.81 H ATOM 417 CA ASN A 30 39.274 -0.415 35.613 1.00-14.81 C ATOM 418 HA ASN A 30 39.914 -0.314 36.485 1.00-14.81 H ATOM 419 C ASN A 30 38.416 0.845 35.550 1.00-14.81 C ATOM 420 O ASN A 30 38.775 1.779 34.809 1.00-14.81 O ATOM 421 OXT ASN A 30 37.414 0.879 36.296 1.00-14.81 O ATOM 422 CB ASN A 30 40.168 -0.561 34.363 1.00-14.81 C ATOM 423 1HB ASN A 30 39.535 -0.615 33.479 1.00-14.81 H ATOM 424 2HB ASN A 30 40.802 0.319 34.274 1.00-14.81 H ATOM 425 CG ASN A 30 41.037 -1.787 34.412 1.00-14.81 C ATOM 426 OD1 ASN A 30 40.917 -2.703 33.605 1.00-14.81 O ATOM 427 ND2 ASN A 30 41.921 -1.829 35.370 1.00-14.81 N ATOM 428 1HD2 ASN A 30 42.507 -2.640 35.451 1.00-14.81 H ATOM 429 2HD2 ASN A 30 41.998 -1.054 36.006 1.00-14.81 H TER 430 ASN A 30 CONECT 52 49 264 CONECT 95 92 285 CONECT 178 175 369 CONECT 264 52 261 CONECT 285 95 282 CONECT 369 178 366 END
SEQUENCE	GIPCGESCVWIPCISAALGCSCKNKVCYRN
HELICITY	40.00	INSTAB. INDEX	26.56	FLEXIBILITY	14.89
a HYD. MOM.	23.76	b HYD. MOM.	5.35	c HYD. MOM	1.23
a MEAN HYD. MOM.	0.79	b MEAN HYD. MOM.	0.18	c MEAN HYD. MOM.	0.04
CHARGE pH5	2.15	CHARGE pH7	1.73	CHARGE pH9	-3.27
Δ CHARGE pH5-pH9	5.42	ISOELECTRIC POINT	8.33	BOMAN INDEX	0.41
ΔG	10	CPP	-0,20	MLP	-11,03
MOLECULAR VOLUME		POLARITY
MIC E. coli		MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	0,20	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