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ID	26	NAME	L5   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\APRKQLKW.pdb REMARK YASARA Written on: Wed May 14 15:20:28 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 155 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 8 ALA PRO ARG LYS GLN LEU LYS TRP ATOM 1 N ALA 1 -11.846 -8.631 18.978 1.00 -0.42 N ATOM 2 1H ALA 1 -12.369 -9.341 19.470 1.00 -0.42 H ATOM 3 2H ALA 1 -11.911 -7.756 19.481 1.00 -0.42 H ATOM 4 3H ALA 1 -12.232 -8.508 18.052 1.00 0.27 H ATOM 5 CA ALA 1 -10.413 -9.043 18.867 1.00 0.03 C ATOM 6 HA ALA 1 -10.005 -9.129 19.874 1.00 0.08 H ATOM 7 C ALA 1 -9.637 -7.974 18.100 1.00 0.60 C ATOM 8 O ALA 1 -10.234 -7.317 17.253 1.00 -0.57 O ATOM 9 CB ALA 1 -10.302 -10.420 18.155 1.00 -0.18 C ATOM 10 1HB ALA 1 -10.866 -11.174 18.710 1.00 0.06 H ATOM 11 2HB ALA 1 -10.697 -10.354 17.139 1.00 0.06 H ATOM 12 3HB ALA 1 -9.257 -10.734 18.112 1.00 0.06 H ATOM 13 N PRO 2 -8.330 -7.777 18.371 1.00 -0.25 N ATOM 14 CA PRO 2 -7.613 -6.691 17.677 1.00 -0.03 C ATOM 15 HA PRO 2 -8.085 -5.737 17.914 1.00 0.06 H ATOM 16 C PRO 2 -7.450 -6.786 16.160 1.00 0.59 C ATOM 17 O PRO 2 -7.155 -5.784 15.521 1.00 -0.57 O ATOM 18 CB PRO 2 -6.216 -6.738 18.308 1.00 -0.01 C ATOM 19 1HB PRO 2 -5.545 -7.329 17.684 1.00 0.03 H ATOM 20 2HB PRO 2 -5.818 -5.732 18.444 1.00 0.03 H ATOM 21 CG PRO 2 -6.410 -7.399 19.612 1.00 0.02 C ATOM 22 1HG PRO 2 -5.478 -7.836 19.973 1.00 0.02 H ATOM 23 2HG PRO 2 -6.806 -6.685 20.336 1.00 0.02 H ATOM 24 CD PRO 2 -7.428 -8.459 19.322 1.00 0.02 C ATOM 25 1HD PRO 2 -6.959 -9.325 18.852 1.00 0.04 H ATOM 26 2HD PRO 2 -7.944 -8.744 20.239 1.00 0.04 H ATOM 27 N ARG 3 -7.654 -7.969 15.584 1.00 -0.35 N ATOM 28 H ARG 3 -7.955 -8.731 16.165 1.00 0.28 H ATOM 29 CA ARG 3 -7.413 -8.260 14.158 1.00 -0.26 C ATOM 30 HA ARG 3 -6.332 -8.289 14.013 1.00 0.16 H ATOM 31 C ARG 3 -7.898 -7.225 13.143 1.00 0.73 C ATOM 32 O ARG 3 -7.215 -7.000 12.162 1.00 -0.59 O ATOM 33 CB ARG 3 -7.946 -9.679 13.868 1.00 -0.00 C ATOM 34 1HB ARG 3 -7.236 -10.388 14.293 1.00 0.03 H ATOM 35 2HB ARG 3 -8.874 -9.792 14.429 1.00 0.03 H ATOM 36 CG ARG 3 -8.262 -10.128 12.413 1.00 0.04 C ATOM 37 1HG ARG 3 -8.649 -11.146 12.471 1.00 0.03 H ATOM 38 2HG ARG 3 -9.069 -9.504 12.028 1.00 0.03 H ATOM 39 CD ARG 3 -7.130 -10.126 11.365 1.00 0.05 C ATOM 40 1HD ARG 3 -7.295 -10.944 10.664 1.00 0.07 H ATOM 41 2HD ARG 3 -7.211 -9.196 10.800 1.00 0.07 H ATOM 42 NE ARG 3 -5.762 -10.196 11.896 1.00 -0.53 N ATOM 43 HE ARG 3 -5.336 -9.303 12.146 1.00 0.35 H ATOM 44 CZ ARG 3 -4.988 -11.260 12.041 1.00 0.81 C ATOM 45 NH1 ARG 3 -3.777 -11.066 12.481 1.00 -0.86 N ATOM 46 1HH1 ARG 3 -3.471 -10.120 12.692 1.00 0.32 H ATOM 47 2HH1 ARG 3 -3.138 -11.832 12.598 1.00 0.32 H ATOM 48 NH2 ARG 3 -5.360 -12.483 11.758 1.00 -0.86 N ATOM 49 1HH2 ARG 3 -6.286 -12.652 11.408 1.00 0.32 H ATOM 50 2HH2 ARG 3 -4.716 -13.246 11.879 1.00 0.32 H ATOM 51 N LYS 4 -8.992 -6.519 13.385 1.00 -0.35 N ATOM 52 H LYS 4 -9.515 -6.686 14.230 1.00 0.28 H ATOM 53 CA LYS 4 -9.430 -5.467 12.455 1.00 -0.24 C ATOM 54 HA LYS 4 -9.565 -5.929 11.476 1.00 0.14 H ATOM 55 C LYS 4 -8.400 -4.334 12.251 1.00 0.73 C ATOM 56 O LYS 4 -8.347 -3.746 11.167 1.00 -0.59 O ATOM 57 CB LYS 4 -10.800 -4.944 12.911 1.00 -0.01 C ATOM 58 1HB LYS 4 -11.433 -5.809 13.107 1.00 0.04 H ATOM 59 2HB LYS 4 -10.679 -4.393 13.841 1.00 0.04 H ATOM 60 CG LYS 4 -11.515 -4.062 11.879 1.00 0.02 C ATOM 61 1HG LYS 4 -10.980 -3.119 11.777 1.00 0.01 H ATOM 62 2HG LYS 4 -11.487 -4.575 10.918 1.00 0.01 H ATOM 63 CD LYS 4 -12.989 -3.784 12.216 1.00 -0.05 C ATOM 64 1HD LYS 4 -13.448 -3.292 11.357 1.00 0.06 H ATOM 65 2HD LYS 4 -13.495 -4.739 12.363 1.00 0.06 H ATOM 66 CE LYS 4 -13.226 -2.912 13.457 1.00 -0.01 C ATOM 67 1HE LYS 4 -14.302 -2.860 13.638 1.00 0.11 H ATOM 68 2HE LYS 4 -12.758 -3.385 14.323 1.00 0.11 H ATOM 69 NZ LYS 4 -12.690 -1.516 13.315 1.00 -0.38 N ATOM 70 1HZ LYS 4 -11.672 -1.545 13.318 1.00 0.17 H ATOM 71 2HZ LYS 4 -13.015 -1.103 12.452 1.00 0.17 H ATOM 72 3HZ LYS 4 -12.994 -0.948 14.094 1.00 0.17 H ATOM 73 N GLN 5 -7.529 -4.088 13.225 1.00 -0.42 N ATOM 74 H GLN 5 -7.595 -4.604 14.099 1.00 0.27 H ATOM 75 CA GLN 5 -6.418 -3.133 13.085 1.00 -0.00 C ATOM 76 HA GLN 5 -6.417 -2.729 12.074 1.00 0.09 H ATOM 77 C GLN 5 -5.054 -3.797 13.319 1.00 0.60 C ATOM 78 O GLN 5 -4.059 -3.118 13.536 1.00 -0.57 O ATOM 79 CB GLN 5 -6.548 -1.959 14.069 1.00 -0.00 C ATOM 80 1HB GLN 5 -6.507 -2.346 15.087 1.00 0.02 H ATOM 81 2HB GLN 5 -5.687 -1.308 13.926 1.00 0.02 H ATOM 82 CG GLN 5 -7.787 -1.081 13.913 1.00 -0.06 C ATOM 83 1HG GLN 5 -7.533 -0.076 14.250 1.00 0.04 H ATOM 84 2HG GLN 5 -8.064 -1.030 12.860 1.00 0.04 H ATOM 85 CD GLN 5 -8.972 -1.553 14.724 1.00 0.69 C ATOM 86 OE1 GLN 5 -9.993 -1.952 14.181 1.00 -0.61 O ATOM 87 NE2 GLN 5 -8.867 -1.485 16.024 1.00 -0.94 N ATOM 88 1HE2 GLN 5 -9.646 -1.764 16.593 1.00 0.43 H ATOM 89 2HE2 GLN 5 -8.017 -1.143 16.444 1.00 0.43 H ATOM 90 N LEU 6 -5.014 -5.121 13.311 1.00 -0.42 N ATOM 91 H LEU 6 -5.850 -5.645 13.092 1.00 0.27 H ATOM 92 CA LEU 6 -3.799 -5.880 13.621 1.00 -0.05 C ATOM 93 HA LEU 6 -2.933 -5.224 13.563 1.00 0.09 H ATOM 94 C LEU 6 -3.683 -6.939 12.535 1.00 0.60 C ATOM 95 O LEU 6 -4.188 -8.050 12.662 1.00 -0.57 O ATOM 96 CB LEU 6 -3.896 -6.445 15.048 1.00 -0.11 C ATOM 97 1HB LEU 6 -4.216 -5.611 15.671 1.00 0.05 H ATOM 98 2HB LEU 6 -4.703 -7.171 15.066 1.00 0.05 H ATOM 99 CG LEU 6 -2.700 -7.074 15.787 1.00 0.35 C ATOM 100 HG LEU 6 -2.998 -7.174 16.830 1.00 -0.04 H ATOM 101 CD1 LEU 6 -2.338 -8.473 15.303 1.00 -0.41 C ATOM 102 1HD1 LEU 6 -3.211 -9.119 15.337 1.00 0.10 H ATOM 103 2HD1 LEU 6 -1.952 -8.428 14.283 1.00 0.10 H ATOM 104 3HD1 LEU 6 -1.558 -8.888 15.943 1.00 0.10 H ATOM 105 CD2 LEU 6 -1.471 -6.173 15.748 1.00 -0.41 C ATOM 106 1HD2 LEU 6 -1.729 -5.164 16.069 1.00 0.10 H ATOM 107 2HD2 LEU 6 -0.707 -6.570 16.416 1.00 0.10 H ATOM 108 3HD2 LEU 6 -1.053 -6.141 14.738 1.00 0.10 H ATOM 109 N LYS 7 -3.147 -6.519 11.398 1.00 -0.35 N ATOM 110 H LYS 7 -2.690 -5.612 11.388 1.00 0.28 H ATOM 111 CA LYS 7 -3.190 -7.274 10.134 1.00 -0.24 C ATOM 112 HA LYS 7 -3.608 -8.266 10.290 1.00 0.14 H ATOM 113 C LYS 7 -1.757 -7.422 9.649 1.00 0.73 C ATOM 114 O LYS 7 -1.473 -7.542 8.463 1.00 -0.59 O ATOM 115 CB LYS 7 -4.041 -6.510 9.115 1.00 -0.01 C ATOM 116 1HB LYS 7 -3.617 -5.515 9.002 1.00 0.04 H ATOM 117 2HB LYS 7 -4.001 -7.019 8.152 1.00 0.04 H ATOM 118 CG LYS 7 -5.497 -6.405 9.556 1.00 0.02 C ATOM 119 1HG LYS 7 -5.919 -7.410 9.581 1.00 0.01 H ATOM 120 2HG LYS 7 -5.528 -5.998 10.562 1.00 0.01 H ATOM 121 CD LYS 7 -6.386 -5.525 8.699 1.00 -0.05 C ATOM 122 1HD LYS 7 -6.320 -5.827 7.653 1.00 0.06 H ATOM 123 2HD LYS 7 -7.413 -5.656 9.044 1.00 0.06 H ATOM 124 CE LYS 7 -6.006 -4.058 8.852 1.00 -0.01 C ATOM 125 1HE LYS 7 -5.837 -3.848 9.910 1.00 0.11 H ATOM 126 2HE LYS 7 -5.079 -3.866 8.306 1.00 0.11 H ATOM 127 NZ LYS 7 -7.094 -3.159 8.357 1.00 -0.38 N ATOM 128 1HZ LYS 7 -7.330 -3.395 7.403 1.00 0.17 H ATOM 129 2HZ LYS 7 -7.910 -3.274 8.949 1.00 0.17 H ATOM 130 3HZ LYS 7 -6.790 -2.197 8.401 1.00 0.17 H ATOM 131 N TRP 8 -0.894 -7.307 10.638 1.00 -0.42 N ATOM 132 H TRP 8 -1.236 -7.293 11.592 1.00 0.27 H ATOM 133 CA TRP 8 0.550 -7.189 10.552 1.00 -0.03 C ATOM 134 HA TRP 8 0.991 -7.872 9.827 1.00 0.11 H ATOM 135 C TRP 8 0.885 -7.612 11.977 1.00 0.60 C ATOM 136 O TRP 8 2.040 -7.925 12.305 1.00 -0.57 O ATOM 137 OXT TRP 8 -0.104 -7.625 12.757 1.00 -0.57 O ATOM 138 CB TRP 8 0.945 -5.730 10.299 1.00 -0.00 C ATOM 139 1HB TRP 8 1.905 -5.536 10.779 1.00 0.03 H ATOM 140 2HB TRP 8 1.058 -5.578 9.226 1.00 0.03 H ATOM 141 CG TRP 8 -0.086 -4.747 10.815 1.00 -0.14 C ATOM 142 CD1 TRP 8 -0.340 -4.422 12.113 1.00 -0.16 C ATOM 143 HD1 TRP 8 0.200 -4.848 12.952 1.00 0.21 H ATOM 144 CD2 TRP 8 -1.026 -3.977 10.040 1.00 0.12 C ATOM 145 NE1 TRP 8 -1.364 -3.519 12.214 1.00 -0.34 N ATOM 146 HE1 TRP 8 -1.731 -3.155 13.087 1.00 0.34 H ATOM 147 CE2 TRP 8 -1.803 -3.211 10.957 1.00 0.14 C ATOM 148 CE3 TRP 8 -1.302 -3.863 8.662 1.00 -0.24 C ATOM 149 HE3 TRP 8 -0.742 -4.450 7.947 1.00 0.17 H ATOM 150 CZ2 TRP 8 -2.815 -2.325 10.534 1.00 -0.26 C ATOM 151 HZ2 TRP 8 -3.378 -1.752 11.256 1.00 0.16 H ATOM 152 CZ3 TRP 8 -2.312 -2.961 8.229 1.00 -0.20 C ATOM 153 HZ3 TRP 8 -2.513 -2.854 7.173 1.00 0.14 H ATOM 154 CH2 TRP 8 -3.049 -2.193 9.177 1.00 -0.11 C ATOM 155 HH2 TRP 8 -3.794 -1.491 8.832 1.00 0.14 H TER 156 TRP 8 END
SEQUENCE	APRKQLKW
HELICITY	87.50	INSTAB. INDEX	42.39	FLEXIBILITY	6.84
a HYD. MOM.	20.17	b HYD. MOM.	7.22	c HYD. MOM	2.58
a MEAN HYD. MOM.	2.52	b MEAN HYD. MOM.	0.90	c MEAN HYD. MOM.	0.32
CHARGE pH5	3.00	CHARGE pH7	3.00	CHARGE pH9	2.77
Δ CHARGE pH5-pH9	0.23	ISOELECTRIC POINT	11.17	BOMAN INDEX	2.81
ΔG	5	CPP	-0,20	MLP	-8,01
MOLECULAR VOLUME		POLARITY
MIC E. coli	8	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