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ID	215	NAME	synthetic 19L-30R-NH2 fragment_7   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\LLAAHLLAIGRR.pdb REMARK YASARA Written on: Wed May 14 15:58:39 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 201 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 12 LEU LEU ALA ALA HIS LEU LEU ALA ILE GLY ARG ARG ATOM 1 N LEU 1 -5.431 -7.023 25.378 1.00 -0.42 N ATOM 2 1H LEU 1 -5.707 -7.749 26.023 1.00 -0.42 H ATOM 3 2H LEU 1 -4.917 -6.306 25.873 1.00 -0.42 H ATOM 4 3H LEU 1 -6.254 -6.604 24.965 1.00 0.27 H ATOM 5 CA LEU 1 -4.575 -7.595 24.298 1.00 -0.05 C ATOM 6 HA LEU 1 -3.666 -8.008 24.733 1.00 0.09 H ATOM 7 C LEU 1 -4.216 -6.492 23.330 1.00 0.60 C ATOM 8 O LEU 1 -4.810 -5.432 23.436 1.00 -0.57 O ATOM 9 CB LEU 1 -5.333 -8.690 23.531 1.00 -0.11 C ATOM 10 1HB LEU 1 -6.190 -8.221 23.050 1.00 0.05 H ATOM 11 2HB LEU 1 -4.683 -9.068 22.742 1.00 0.05 H ATOM 12 CG LEU 1 -5.852 -9.894 24.333 1.00 0.35 C ATOM 13 HG LEU 1 -6.462 -9.521 25.155 1.00 -0.04 H ATOM 14 CD1 LEU 1 -6.734 -10.779 23.460 1.00 -0.41 C ATOM 15 1HD1 LEU 1 -6.152 -11.241 22.665 1.00 0.10 H ATOM 16 2HD1 LEU 1 -7.179 -11.568 24.071 1.00 0.10 H ATOM 17 3HD1 LEU 1 -7.548 -10.195 23.022 1.00 0.10 H ATOM 18 CD2 LEU 1 -4.713 -10.729 24.920 1.00 -0.41 C ATOM 19 1HD2 LEU 1 -4.061 -11.103 24.128 1.00 0.10 H ATOM 20 2HD2 LEU 1 -4.126 -10.148 25.631 1.00 0.10 H ATOM 21 3HD2 LEU 1 -5.129 -11.585 25.457 1.00 0.10 H ATOM 22 N LEU 2 -3.297 -6.710 22.397 1.00 -0.42 N ATOM 23 H LEU 2 -2.766 -7.567 22.379 1.00 0.27 H ATOM 24 CA LEU 2 -3.093 -5.744 21.316 1.00 -0.05 C ATOM 25 HA LEU 2 -2.935 -4.758 21.756 1.00 0.09 H ATOM 26 C LEU 2 -4.367 -5.717 20.474 1.00 0.60 C ATOM 27 O LEU 2 -5.086 -6.720 20.420 1.00 -0.57 O ATOM 28 CB LEU 2 -1.878 -6.095 20.439 1.00 -0.11 C ATOM 29 1HB LEU 2 -1.658 -5.200 19.858 1.00 0.05 H ATOM 30 2HB LEU 2 -1.027 -6.257 21.101 1.00 0.05 H ATOM 31 CG LEU 2 -1.925 -7.262 19.432 1.00 0.35 C ATOM 32 HG LEU 2 -2.800 -7.134 18.798 1.00 -0.04 H ATOM 33 CD1 LEU 2 -0.694 -7.197 18.538 1.00 -0.41 C ATOM 34 1HD1 LEU 2 -0.733 -7.987 17.786 1.00 0.10 H ATOM 35 2HD1 LEU 2 -0.649 -6.237 18.021 1.00 0.10 H ATOM 36 3HD1 LEU 2 0.216 -7.322 19.130 1.00 0.10 H ATOM 37 CD2 LEU 2 -2.003 -8.650 20.073 1.00 -0.41 C ATOM 38 1HD2 LEU 2 -1.162 -8.795 20.754 1.00 0.10 H ATOM 39 2HD2 LEU 2 -2.941 -8.759 20.611 1.00 0.10 H ATOM 40 3HD2 LEU 2 -1.956 -9.415 19.295 1.00 0.10 H ATOM 41 N ALA 3 -4.633 -4.601 19.806 1.00 -0.42 N ATOM 42 H ALA 3 -3.977 -3.836 19.833 1.00 0.27 H ATOM 43 CA ALA 3 -5.893 -4.403 19.087 1.00 0.03 C ATOM 44 HA ALA 3 -6.697 -4.441 19.819 1.00 0.08 H ATOM 45 C ALA 3 -6.205 -5.479 18.043 1.00 0.60 C ATOM 46 O ALA 3 -7.351 -5.890 17.903 1.00 -0.57 O ATOM 47 CB ALA 3 -5.901 -3.011 18.446 1.00 -0.18 C ATOM 48 1HB ALA 3 -6.859 -2.848 17.947 1.00 0.06 H ATOM 49 2HB ALA 3 -5.774 -2.245 19.213 1.00 0.06 H ATOM 50 3HB ALA 3 -5.101 -2.925 17.709 1.00 0.06 H ATOM 51 N ALA 4 -5.187 -5.996 17.369 1.00 -0.42 N ATOM 52 H ALA 4 -4.258 -5.641 17.523 1.00 0.27 H ATOM 53 CA ALA 4 -5.392 -7.060 16.389 1.00 0.03 C ATOM 54 HA ALA 4 -6.062 -6.687 15.611 1.00 0.08 H ATOM 55 C ALA 4 -6.060 -8.292 17.015 1.00 0.60 C ATOM 56 O ALA 4 -6.934 -8.906 16.411 1.00 -0.57 O ATOM 57 CB ALA 4 -4.048 -7.434 15.746 1.00 -0.18 C ATOM 58 1HB ALA 4 -4.212 -8.205 14.990 1.00 0.06 H ATOM 59 2HB ALA 4 -3.613 -6.558 15.261 1.00 0.06 H ATOM 60 3HB ALA 4 -3.357 -7.815 16.497 1.00 0.06 H ATOM 61 N HIS 5 -5.698 -8.632 18.247 1.00 -0.35 N ATOM 62 H HIS 5 -5.022 -8.068 18.746 1.00 0.28 H ATOM 63 CA HIS 5 -6.310 -9.784 18.910 1.00 -0.14 C ATOM 64 HA HIS 5 -6.695 -10.435 18.131 1.00 0.12 H ATOM 65 C HIS 5 -7.504 -9.393 19.779 1.00 0.73 C ATOM 66 O HIS 5 -8.201 -10.265 20.268 1.00 -0.59 O ATOM 67 CB HIS 5 -5.287 -10.612 19.695 1.00 -0.04 C ATOM 68 1HB HIS 5 -4.304 -10.453 19.254 1.00 0.08 H ATOM 69 2HB HIS 5 -5.264 -10.264 20.725 1.00 0.08 H ATOM 70 CG HIS 5 -5.561 -12.088 19.665 1.00 -0.00 C ATOM 71 ND1 HIS 5 -6.816 -12.645 19.892 1.00 -0.15 N ATOM 72 HD1 HIS 5 -7.666 -12.115 20.108 1.00 0.14 H ATOM 73 CD2 HIS 5 -4.761 -13.151 19.386 1.00 -0.11 C ATOM 74 HD2 HIS 5 -3.705 -13.101 19.149 1.00 0.23 H ATOM 75 CE1 HIS 5 -6.754 -13.956 19.727 1.00 -0.02 C ATOM 76 HE1 HIS 5 -7.604 -14.632 19.790 1.00 0.27 H ATOM 77 NE2 HIS 5 -5.518 -14.289 19.436 1.00 -0.17 N ATOM 78 HE2 HIS 5 -5.188 -15.233 19.260 1.00 0.14 H ATOM 79 N LEU 6 -7.775 -8.107 19.946 1.00 -0.42 N ATOM 80 H LEU 6 -7.131 -7.400 19.618 1.00 0.27 H ATOM 81 CA LEU 6 -9.053 -7.687 20.528 1.00 -0.05 C ATOM 82 HA LEU 6 -9.314 -8.336 21.364 1.00 0.09 H ATOM 83 C LEU 6 -10.133 -7.843 19.464 1.00 0.60 C ATOM 84 O LEU 6 -11.294 -8.065 19.777 1.00 -0.57 O ATOM 85 CB LEU 6 -9.022 -6.231 21.007 1.00 -0.11 C ATOM 86 1HB LEU 6 -8.686 -5.610 20.179 1.00 0.05 H ATOM 87 2HB LEU 6 -10.048 -5.941 21.232 1.00 0.05 H ATOM 88 CG LEU 6 -8.174 -5.897 22.244 1.00 0.35 C ATOM 89 HG LEU 6 -7.153 -6.227 22.069 1.00 -0.04 H ATOM 90 CD1 LEU 6 -8.158 -4.390 22.482 1.00 -0.41 C ATOM 91 1HD1 LEU 6 -9.162 -4.032 22.720 1.00 0.10 H ATOM 92 2HD1 LEU 6 -7.487 -4.150 23.307 1.00 0.10 H ATOM 93 3HD1 LEU 6 -7.803 -3.872 21.593 1.00 0.10 H ATOM 94 CD2 LEU 6 -8.703 -6.592 23.507 1.00 -0.41 C ATOM 95 1HD2 LEU 6 -8.156 -6.250 24.381 1.00 0.10 H ATOM 96 2HD2 LEU 6 -9.761 -6.351 23.644 1.00 0.10 H ATOM 97 3HD2 LEU 6 -8.602 -7.673 23.413 1.00 0.10 H ATOM 98 N LEU 7 -9.745 -7.749 18.199 1.00 -0.42 N ATOM 99 H LEU 7 -8.807 -7.439 17.980 1.00 0.27 H ATOM 100 CA LEU 7 -10.664 -8.064 17.109 1.00 -0.05 C ATOM 101 HA LEU 7 -11.663 -7.729 17.385 1.00 0.09 H ATOM 102 C LEU 7 -10.747 -9.565 16.859 1.00 0.60 C ATOM 103 O LEU 7 -11.837 -10.080 16.647 1.00 -0.57 O ATOM 104 CB LEU 7 -10.240 -7.351 15.822 1.00 -0.11 C ATOM 105 1HB LEU 7 -9.229 -7.672 15.575 1.00 0.05 H ATOM 106 2HB LEU 7 -10.900 -7.688 15.024 1.00 0.05 H ATOM 107 CG LEU 7 -10.268 -5.815 15.827 1.00 0.35 C ATOM 108 HG LEU 7 -9.652 -5.452 16.645 1.00 -0.04 H ATOM 109 CD1 LEU 7 -9.679 -5.294 14.520 1.00 -0.41 C ATOM 110 1HD1 LEU 7 -9.667 -4.204 14.531 1.00 0.10 H ATOM 111 2HD1 LEU 7 -8.655 -5.650 14.411 1.00 0.10 H ATOM 112 3HD1 LEU 7 -10.273 -5.637 13.671 1.00 0.10 H ATOM 113 CD2 LEU 7 -11.688 -5.264 16.014 1.00 -0.41 C ATOM 114 1HD2 LEU 7 -12.048 -5.530 17.007 1.00 0.10 H ATOM 115 2HD2 LEU 7 -11.666 -4.177 15.933 1.00 0.10 H ATOM 116 3HD2 LEU 7 -12.350 -5.674 15.249 1.00 0.10 H ATOM 117 N ALA 8 -9.617 -10.265 16.897 1.00 -0.42 N ATOM 118 H ALA 8 -8.750 -9.776 17.059 1.00 0.27 H ATOM 119 CA ALA 8 -9.561 -11.714 16.650 1.00 0.03 C ATOM 120 HA ALA 8 -10.173 -11.902 15.772 1.00 0.08 H ATOM 121 C ALA 8 -10.128 -12.605 17.777 1.00 0.60 C ATOM 122 O ALA 8 -9.436 -13.467 18.327 1.00 -0.57 O ATOM 123 CB ALA 8 -8.127 -12.133 16.286 1.00 -0.18 C ATOM 124 1HB ALA 8 -7.492 -12.102 17.165 1.00 0.06 H ATOM 125 2HB ALA 8 -8.145 -13.153 15.899 1.00 0.06 H ATOM 126 3HB ALA 8 -7.729 -11.469 15.519 1.00 0.06 H ATOM 127 N ILE 9 -11.376 -12.345 18.132 1.00 -0.42 N ATOM 128 H ILE 9 -11.826 -11.564 17.665 1.00 0.27 H ATOM 129 CA ILE 9 -12.145 -13.071 19.144 1.00 -0.06 C ATOM 130 HA ILE 9 -11.588 -13.953 19.459 1.00 0.09 H ATOM 131 C ILE 9 -13.482 -13.531 18.554 1.00 0.60 C ATOM 132 O ILE 9 -14.402 -13.890 19.282 1.00 -0.57 O ATOM 133 CB ILE 9 -12.413 -12.178 20.400 1.00 0.13 C ATOM 134 HB ILE 9 -12.975 -12.770 21.123 1.00 0.02 H ATOM 135 CG1 ILE 9 -13.248 -10.929 20.038 1.00 -0.04 C ATOM 136 1HG1 ILE 9 -12.654 -10.277 19.400 1.00 0.02 H ATOM 137 2HG1 ILE 9 -14.125 -11.240 19.474 1.00 0.02 H ATOM 138 CG2 ILE 9 -11.076 -11.771 21.059 1.00 -0.32 C ATOM 139 1HG2 ILE 9 -10.440 -12.648 21.177 1.00 0.09 H ATOM 140 2HG2 ILE 9 -10.567 -11.034 20.440 1.00 0.09 H ATOM 141 3HG2 ILE 9 -11.263 -11.342 22.043 1.00 0.09 H ATOM 142 CD1 ILE 9 -13.743 -10.113 21.241 1.00 -0.07 C ATOM 143 1HD1 ILE 9 -14.416 -9.332 20.895 1.00 0.02 H ATOM 144 2HD1 ILE 9 -14.278 -10.763 21.935 1.00 0.02 H ATOM 145 3HD1 ILE 9 -12.899 -9.647 21.751 1.00 0.02 H ATOM 146 N GLY 10 -13.611 -13.459 17.235 1.00 -0.42 N ATOM 147 H GLY 10 -12.811 -13.231 16.642 1.00 0.27 H ATOM 148 CA GLY 10 -14.880 -13.731 16.570 1.00 -0.03 C ATOM 149 1HA GLY 10 -14.696 -14.432 15.756 1.00 0.07 H ATOM 150 2HA GLY 10 -15.585 -14.187 17.263 1.00 0.07 H ATOM 151 C GLY 10 -15.509 -12.485 15.974 1.00 0.60 C ATOM 152 O GLY 10 -16.498 -12.563 15.255 1.00 -0.57 O ATOM 153 N ARG 11 -14.904 -11.325 16.211 1.00 -0.35 N ATOM 154 H ARG 11 -14.120 -11.300 16.845 1.00 0.28 H ATOM 155 CA ARG 11 -15.280 -10.097 15.487 1.00 -0.26 C ATOM 156 HA ARG 11 -16.344 -10.117 15.247 1.00 0.16 H ATOM 157 C ARG 11 -14.478 -10.059 14.189 1.00 0.73 C ATOM 158 O ARG 11 -14.736 -9.255 13.296 1.00 -0.59 O ATOM 159 CB ARG 11 -14.931 -8.836 16.282 1.00 -0.00 C ATOM 160 1HB ARG 11 -13.860 -8.818 16.435 1.00 0.03 H ATOM 161 2HB ARG 11 -15.192 -7.969 15.675 1.00 0.03 H ATOM 162 CG ARG 11 -15.600 -8.702 17.641 1.00 0.04 C ATOM 163 1HG ARG 11 -16.657 -8.476 17.502 1.00 0.03 H ATOM 164 2HG ARG 11 -15.505 -9.636 18.195 1.00 0.03 H ATOM 165 CD ARG 11 -14.927 -7.588 18.447 1.00 0.05 C ATOM 166 1HD ARG 11 -15.393 -7.523 19.430 1.00 0.07 H ATOM 167 2HD ARG 11 -13.877 -7.854 18.588 1.00 0.07 H ATOM 168 NE ARG 11 -14.994 -6.281 17.771 1.00 -0.53 N ATOM 169 HE ARG 11 -14.210 -6.054 17.181 1.00 0.35 H ATOM 170 CZ ARG 11 -15.968 -5.386 17.865 1.00 0.81 C ATOM 171 NH1 ARG 11 -15.868 -4.280 17.181 1.00 -0.86 N ATOM 172 1HH1 ARG 11 -15.067 -4.118 16.594 1.00 0.32 H ATOM 173 2HH1 ARG 11 -16.591 -3.584 17.239 1.00 0.32 H ATOM 174 NH2 ARG 11 -17.038 -5.547 18.603 1.00 -0.86 N ATOM 175 1HH2 ARG 11 -17.147 -6.396 19.133 1.00 0.32 H ATOM 176 2HH2 ARG 11 -17.748 -4.837 18.635 1.00 0.32 H ATOM 177 N ARG 12 -13.462 -10.907 14.173 1.00 -0.35 N ATOM 178 H ARG 12 -13.329 -11.506 14.976 1.00 0.28 H ATOM 179 CA ARG 12 -12.470 -11.111 13.126 1.00 -0.26 C ATOM 180 HA ARG 12 -12.936 -11.274 12.155 1.00 0.16 H ATOM 181 C ARG 12 -11.844 -12.399 13.657 1.00 0.73 C ATOM 182 O ARG 12 -11.035 -13.053 12.974 1.00 -0.59 O ATOM 183 OXT ARG 12 -12.177 -12.706 14.829 1.00 -0.59 O ATOM 184 CB ARG 12 -11.472 -9.942 13.092 1.00 -0.00 C ATOM 185 1HB ARG 12 -12.025 -9.028 12.878 1.00 0.03 H ATOM 186 2HB ARG 12 -11.026 -9.843 14.078 1.00 0.03 H ATOM 187 CG ARG 12 -10.352 -10.067 12.071 1.00 0.04 C ATOM 188 1HG ARG 12 -10.640 -10.801 11.319 1.00 0.03 H ATOM 189 2HG ARG 12 -10.192 -9.105 11.585 1.00 0.03 H ATOM 190 CD ARG 12 -9.056 -10.508 12.746 1.00 0.05 C ATOM 191 1HD ARG 12 -8.677 -9.686 13.355 1.00 0.07 H ATOM 192 2HD ARG 12 -9.264 -11.349 13.405 1.00 0.07 H ATOM 193 NE ARG 12 -8.031 -10.910 11.773 1.00 -0.53 N ATOM 194 HE ARG 12 -7.398 -10.191 11.472 1.00 0.35 H ATOM 195 CZ ARG 12 -7.866 -12.127 11.269 1.00 0.81 C ATOM 196 NH1 ARG 12 -6.869 -12.326 10.453 1.00 -0.86 N ATOM 197 1HH1 ARG 12 -6.248 -11.573 10.220 1.00 0.32 H ATOM 198 2HH1 ARG 12 -6.729 -13.237 10.055 1.00 0.32 H ATOM 199 NH2 ARG 12 -8.632 -13.153 11.527 1.00 -0.86 N ATOM 200 1HH2 ARG 12 -9.464 -13.039 12.124 1.00 0.32 H ATOM 201 2HH2 ARG 12 -8.442 -14.053 11.138 1.00 0.32 H TER 202 ARG 12 END
SEQUENCE	LLAAHLLAIGRR
HELICITY	66.70	INSTAB. INDEX	49.83	FLEXIBILITY	12.44
a HYD. MOM.	26.31	b HYD. MOM.	8.86	c HYD. MOM	2.90
a MEAN HYD. MOM.	2.19	b MEAN HYD. MOM.	0.74	c MEAN HYD. MOM.	0.24
CHARGE pH5	2.91	CHARGE pH7	2.09	CHARGE pH9	1.83
Δ CHARGE pH5-pH9	1.08	ISOELECTRIC POINT	12.00	BOMAN INDEX	0.29
ΔG	2	CPP	-0,01	MLP	-0,20
MOLECULAR VOLUME		POLARITY
MIC E. coli	27	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	6	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+
MIC OTHER gram-
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	1999
TITLE PAPER	Synthesis and characterization of bactericidal oligopeptides designed on the basis of an insect anti-bacterial peptide