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ID	20	NAME	L8   Blast NCBI-PROT
LENGTH	8	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\AFRKQLKW.pdb REMARK YASARA Written on: Wed May 14 15:22:09 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 161 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 8 ALA PHE ARG LYS GLN LEU LYS TRP ATOM 1 N ALA 1 -14.092 -9.324 9.001 1.00 -0.42 N ATOM 2 1H ALA 1 -14.586 -10.084 8.557 1.00 -0.42 H ATOM 3 2H ALA 1 -14.755 -8.632 9.322 1.00 -0.42 H ATOM 4 3H ALA 1 -13.464 -8.895 8.335 1.00 0.27 H ATOM 5 CA ALA 1 -13.305 -9.842 10.164 1.00 0.03 C ATOM 6 HA ALA 1 -13.999 -10.268 10.891 1.00 0.08 H ATOM 7 C ALA 1 -12.557 -8.693 10.826 1.00 0.60 C ATOM 8 O ALA 1 -12.342 -7.678 10.182 1.00 -0.57 O ATOM 9 CB ALA 1 -12.314 -10.946 9.711 1.00 -0.18 C ATOM 10 1HB ALA 1 -11.770 -11.335 10.574 1.00 0.06 H ATOM 11 2HB ALA 1 -12.860 -11.770 9.244 1.00 0.06 H ATOM 12 3HB ALA 1 -11.599 -10.539 8.992 1.00 0.06 H ATOM 13 N PHE 2 -12.152 -8.838 12.082 1.00 -0.42 N ATOM 14 H PHE 2 -12.299 -9.710 12.570 1.00 0.27 H ATOM 15 CA PHE 2 -11.544 -7.742 12.849 1.00 -0.00 C ATOM 16 HA PHE 2 -12.215 -6.883 12.803 1.00 0.10 H ATOM 17 C PHE 2 -10.158 -7.264 12.405 1.00 0.60 C ATOM 18 O PHE 2 -9.709 -6.205 12.825 1.00 -0.57 O ATOM 19 CB PHE 2 -11.424 -8.179 14.317 1.00 -0.03 C ATOM 20 1HB PHE 2 -11.198 -7.300 14.922 1.00 0.03 H ATOM 21 2HB PHE 2 -12.381 -8.581 14.648 1.00 0.03 H ATOM 22 CG PHE 2 -10.343 -9.207 14.560 1.00 0.01 C ATOM 23 CD1 PHE 2 -9.057 -8.798 14.963 1.00 -0.13 C ATOM 24 HD1 PHE 2 -8.856 -7.749 15.141 1.00 0.13 H ATOM 25 CD2 PHE 2 -10.595 -10.582 14.380 1.00 -0.13 C ATOM 26 HD2 PHE 2 -11.585 -10.921 14.117 1.00 0.13 H ATOM 27 CE1 PHE 2 -8.020 -9.741 15.151 1.00 -0.17 C ATOM 28 HE1 PHE 2 -7.044 -9.409 15.469 1.00 0.14 H ATOM 29 CE2 PHE 2 -9.562 -11.539 14.560 1.00 -0.17 C ATOM 30 HE2 PHE 2 -9.768 -12.591 14.425 1.00 0.14 H ATOM 31 CZ PHE 2 -8.270 -11.114 14.943 1.00 -0.11 C ATOM 32 HZ PHE 2 -7.481 -11.837 15.094 1.00 0.13 H ATOM 33 N ARG 3 -9.459 -8.039 11.581 1.00 -0.35 N ATOM 34 H ARG 3 -9.928 -8.781 11.096 1.00 0.28 H ATOM 35 CA ARG 3 -7.997 -7.921 11.449 1.00 -0.26 C ATOM 36 HA ARG 3 -7.584 -8.006 12.457 1.00 0.16 H ATOM 37 C ARG 3 -7.413 -6.614 10.918 1.00 0.73 C ATOM 38 O ARG 3 -6.218 -6.409 11.051 1.00 -0.59 O ATOM 39 CB ARG 3 -7.428 -9.091 10.637 1.00 -0.00 C ATOM 40 1HB ARG 3 -7.943 -9.153 9.678 1.00 0.03 H ATOM 41 2HB ARG 3 -6.375 -8.885 10.442 1.00 0.03 H ATOM 42 CG ARG 3 -7.502 -10.440 11.351 1.00 0.04 C ATOM 43 1HG ARG 3 -7.079 -10.330 12.348 1.00 0.03 H ATOM 44 2HG ARG 3 -8.540 -10.757 11.439 1.00 0.03 H ATOM 45 CD ARG 3 -6.700 -11.500 10.593 1.00 0.05 C ATOM 46 1HD ARG 3 -7.131 -11.615 9.598 1.00 0.07 H ATOM 47 2HD ARG 3 -5.672 -11.153 10.478 1.00 0.07 H ATOM 48 NE ARG 3 -6.698 -12.810 11.270 1.00 -0.53 N ATOM 49 HE ARG 3 -7.430 -13.448 11.007 1.00 0.35 H ATOM 50 CZ ARG 3 -5.811 -13.243 12.161 1.00 0.81 C ATOM 51 NH1 ARG 3 -5.964 -14.437 12.664 1.00 -0.86 N ATOM 52 1HH1 ARG 3 -6.729 -15.022 12.378 1.00 0.32 H ATOM 53 2HH1 ARG 3 -5.302 -14.781 13.341 1.00 0.32 H ATOM 54 NH2 ARG 3 -4.775 -12.554 12.566 1.00 -0.86 N ATOM 55 1HH2 ARG 3 -4.612 -11.628 12.204 1.00 0.32 H ATOM 56 2HH2 ARG 3 -4.129 -12.943 13.233 1.00 0.32 H ATOM 57 N LYS 4 -8.226 -5.681 10.436 1.00 -0.35 N ATOM 58 H LYS 4 -9.209 -5.881 10.356 1.00 0.28 H ATOM 59 CA LYS 4 -7.732 -4.334 10.108 1.00 -0.24 C ATOM 60 HA LYS 4 -6.876 -4.440 9.437 1.00 0.14 H ATOM 61 C LYS 4 -7.231 -3.593 11.354 1.00 0.73 C ATOM 62 O LYS 4 -6.503 -2.609 11.252 1.00 -0.59 O ATOM 63 CB LYS 4 -8.804 -3.499 9.393 1.00 -0.01 C ATOM 64 1HB LYS 4 -8.325 -2.586 9.036 1.00 0.04 H ATOM 65 2HB LYS 4 -9.158 -4.056 8.526 1.00 0.04 H ATOM 66 CG LYS 4 -10.011 -3.095 10.248 1.00 0.02 C ATOM 67 1HG LYS 4 -10.544 -3.988 10.577 1.00 0.01 H ATOM 68 2HG LYS 4 -9.664 -2.545 11.122 1.00 0.01 H ATOM 69 CD LYS 4 -10.959 -2.194 9.459 1.00 -0.05 C ATOM 70 1HD LYS 4 -10.390 -1.351 9.063 1.00 0.06 H ATOM 71 2HD LYS 4 -11.383 -2.758 8.627 1.00 0.06 H ATOM 72 CE LYS 4 -12.084 -1.659 10.346 1.00 -0.01 C ATOM 73 1HE LYS 4 -12.657 -2.502 10.740 1.00 0.11 H ATOM 74 2HE LYS 4 -11.641 -1.121 11.188 1.00 0.11 H ATOM 75 NZ LYS 4 -13.007 -0.729 9.598 1.00 -0.38 N ATOM 76 1HZ LYS 4 -12.486 0.063 9.245 1.00 0.17 H ATOM 77 2HZ LYS 4 -13.434 -1.214 8.820 1.00 0.17 H ATOM 78 3HZ LYS 4 -13.734 -0.393 10.217 1.00 0.17 H ATOM 79 N GLN 5 -7.610 -4.084 12.526 1.00 -0.42 N ATOM 80 H GLN 5 -8.267 -4.857 12.551 1.00 0.27 H ATOM 81 CA GLN 5 -7.107 -3.593 13.805 1.00 -0.00 C ATOM 82 HA GLN 5 -7.339 -2.534 13.916 1.00 0.09 H ATOM 83 C GLN 5 -5.597 -3.790 13.936 1.00 0.60 C ATOM 84 O GLN 5 -4.893 -2.935 14.472 1.00 -0.57 O ATOM 85 CB GLN 5 -7.806 -4.401 14.904 1.00 -0.00 C ATOM 86 1HB GLN 5 -8.882 -4.336 14.740 1.00 0.02 H ATOM 87 2HB GLN 5 -7.509 -5.444 14.793 1.00 0.02 H ATOM 88 CG GLN 5 -7.518 -3.978 16.341 1.00 -0.06 C ATOM 89 1HG GLN 5 -6.449 -4.050 16.533 1.00 0.04 H ATOM 90 2HG GLN 5 -7.832 -2.944 16.480 1.00 0.04 H ATOM 91 CD GLN 5 -8.247 -4.855 17.343 1.00 0.69 C ATOM 92 OE1 GLN 5 -8.799 -5.887 17.000 1.00 -0.61 O ATOM 93 NE2 GLN 5 -8.260 -4.448 18.584 1.00 -0.94 N ATOM 94 1HE2 GLN 5 -8.745 -5.014 19.261 1.00 0.43 H ATOM 95 2HE2 GLN 5 -7.791 -3.601 18.849 1.00 0.43 H ATOM 96 N LEU 6 -5.109 -4.922 13.455 1.00 -0.42 N ATOM 97 H LEU 6 -5.674 -5.498 12.845 1.00 0.27 H ATOM 98 CA LEU 6 -3.784 -5.419 13.812 1.00 -0.05 C ATOM 99 HA LEU 6 -3.694 -5.409 14.894 1.00 0.09 H ATOM 100 C LEU 6 -2.627 -4.610 13.248 1.00 0.60 C ATOM 101 O LEU 6 -2.649 -4.199 12.086 1.00 -0.57 O ATOM 102 CB LEU 6 -3.649 -6.860 13.319 1.00 -0.11 C ATOM 103 1HB LEU 6 -3.817 -6.862 12.243 1.00 0.05 H ATOM 104 2HB LEU 6 -2.623 -7.176 13.482 1.00 0.05 H ATOM 105 CG LEU 6 -4.571 -7.911 13.956 1.00 0.35 C ATOM 106 HG LEU 6 -5.608 -7.617 13.794 1.00 -0.04 H ATOM 107 CD1 LEU 6 -4.346 -9.249 13.269 1.00 -0.41 C ATOM 108 1HD1 LEU 6 -4.519 -9.140 12.199 1.00 0.10 H ATOM 109 2HD1 LEU 6 -3.312 -9.570 13.438 1.00 0.10 H ATOM 110 3HD1 LEU 6 -5.030 -9.983 13.688 1.00 0.10 H ATOM 111 CD2 LEU 6 -4.343 -8.070 15.459 1.00 -0.41 C ATOM 112 1HD2 LEU 6 -4.655 -7.168 15.979 1.00 0.10 H ATOM 113 2HD2 LEU 6 -4.916 -8.908 15.848 1.00 0.10 H ATOM 114 3HD2 LEU 6 -3.280 -8.248 15.658 1.00 0.10 H ATOM 115 N LYS 7 -1.626 -4.381 14.090 1.00 -0.35 N ATOM 116 H LYS 7 -1.725 -4.689 15.052 1.00 0.28 H ATOM 117 CA LYS 7 -0.366 -3.723 13.711 1.00 -0.24 C ATOM 118 HA LYS 7 -0.258 -3.723 12.627 1.00 0.14 H ATOM 119 C LYS 7 0.778 -4.536 14.312 1.00 0.73 C ATOM 120 O LYS 7 1.913 -4.074 14.406 1.00 -0.59 O ATOM 121 CB LYS 7 -0.311 -2.279 14.244 1.00 -0.01 C ATOM 122 1HB LYS 7 -0.302 -2.327 15.329 1.00 0.04 H ATOM 123 2HB LYS 7 0.623 -1.818 13.921 1.00 0.04 H ATOM 124 CG LYS 7 -1.474 -1.375 13.832 1.00 0.02 C ATOM 125 1HG LYS 7 -2.402 -1.859 14.127 1.00 0.01 H ATOM 126 2HG LYS 7 -1.403 -0.433 14.376 1.00 0.01 H ATOM 127 CD LYS 7 -1.496 -1.068 12.328 1.00 -0.05 C ATOM 128 1HD LYS 7 -0.713 -0.344 12.104 1.00 0.06 H ATOM 129 2HD LYS 7 -1.294 -1.975 11.761 1.00 0.06 H ATOM 130 CE LYS 7 -2.847 -0.527 11.874 1.00 -0.01 C ATOM 131 1HE LYS 7 -3.120 0.340 12.477 1.00 0.11 H ATOM 132 2HE LYS 7 -2.775 -0.231 10.826 1.00 0.11 H ATOM 133 NZ LYS 7 -3.884 -1.604 12.014 1.00 -0.38 N ATOM 134 1HZ LYS 7 -4.751 -1.351 11.557 1.00 0.17 H ATOM 135 2HZ LYS 7 -3.539 -2.470 11.608 1.00 0.17 H ATOM 136 3HZ LYS 7 -4.070 -1.788 12.995 1.00 0.17 H ATOM 137 N TRP 8 0.400 -5.709 14.795 1.00 -0.42 N ATOM 138 H TRP 8 -0.524 -6.066 14.589 1.00 0.27 H ATOM 139 CA TRP 8 1.202 -6.625 15.601 1.00 -0.03 C ATOM 140 HA TRP 8 2.225 -6.706 15.237 1.00 0.11 H ATOM 141 C TRP 8 0.424 -7.905 15.342 1.00 0.60 C ATOM 142 O TRP 8 0.935 -9.030 15.462 1.00 -0.57 O ATOM 143 OXT TRP 8 -0.766 -7.700 14.992 1.00 -0.57 O ATOM 144 CB TRP 8 1.144 -6.297 17.103 1.00 -0.00 C ATOM 145 1HB TRP 8 0.590 -7.092 17.604 1.00 0.03 H ATOM 146 2HB TRP 8 2.159 -6.297 17.499 1.00 0.03 H ATOM 147 CG TRP 8 0.490 -4.979 17.444 1.00 -0.14 C ATOM 148 CD1 TRP 8 1.117 -3.807 17.722 1.00 -0.16 C ATOM 149 HD1 TRP 8 2.193 -3.692 17.732 1.00 0.21 H ATOM 150 CD2 TRP 8 -0.919 -4.687 17.527 1.00 0.12 C ATOM 151 NE1 TRP 8 0.223 -2.801 17.967 1.00 -0.34 N ATOM 152 HE1 TRP 8 0.483 -1.856 18.205 1.00 0.34 H ATOM 153 CE2 TRP 8 -1.044 -3.298 17.819 1.00 0.14 C ATOM 154 CE3 TRP 8 -2.091 -5.445 17.330 1.00 -0.24 C ATOM 155 HE3 TRP 8 -2.023 -6.503 17.110 1.00 0.17 H ATOM 156 CZ2 TRP 8 -2.295 -2.649 17.882 1.00 -0.26 C ATOM 157 HZ2 TRP 8 -2.359 -1.591 18.087 1.00 0.16 H ATOM 158 CZ3 TRP 8 -3.355 -4.799 17.416 1.00 -0.20 C ATOM 159 HZ3 TRP 8 -4.260 -5.372 17.278 1.00 0.14 H ATOM 160 CH2 TRP 8 -3.437 -3.401 17.674 1.00 -0.11 C ATOM 161 HH2 TRP 8 -4.405 -2.924 17.716 1.00 0.14 H TER 162 TRP 8 END
SEQUENCE	AFRKQLKW
HELICITY	87.50	INSTAB. INDEX	27.74	FLEXIBILITY	7.78
a HYD. MOM.	29.70	b HYD. MOM.	11.59	c HYD. MOM	3.12
a MEAN HYD. MOM.	3.71	b MEAN HYD. MOM.	1.45	c MEAN HYD. MOM.	0.39
CHARGE pH5	3.00	CHARGE pH7	3.00	CHARGE pH9	2.77
Δ CHARGE pH5-pH9	0.23	ISOELECTRIC POINT	11.17	BOMAN INDEX	2.44
ΔG	4	CPP	-0,21	MLP	-9,14
MOLECULAR VOLUME		POLARITY
MIC E. coli	4	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	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	2013
TITLE PAPER	A novel antimicrobial peptide derived from modified N-terminal domain of bovine lactoferrin: Design, synthesis, activity against multidrug-resistant bacteria and Candida