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ID	82	NAME	Alliumin   Blast NCBI-PROT
LENGTH	10	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\DDFLCAGGCL.pdb REMARK YASARA Written on: Wed May 14 14:57:58 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 131 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 10 ASP ASP PHE LEU CYS ALA GLY GLY CYS LEU ATOM 1 N ASP 1 -7.739 -12.537 11.742 1.00 -0.52 N ATOM 2 1H ASP 1 -7.375 -13.478 11.650 1.00 -0.52 H ATOM 3 2H ASP 1 -8.131 -12.234 10.863 1.00 -0.52 H ATOM 4 3H ASP 1 -6.997 -11.909 12.014 1.00 0.29 H ATOM 5 CA ASP 1 -8.799 -12.534 12.789 1.00 0.04 C ATOM 6 HA ASP 1 -9.599 -13.211 12.491 1.00 0.09 H ATOM 7 C ASP 1 -9.352 -11.144 12.957 1.00 0.54 C ATOM 8 O ASP 1 -8.780 -10.209 12.407 1.00 -0.58 O ATOM 9 CB ASP 1 -8.219 -13.005 14.119 1.00 -0.03 C ATOM 10 1HB ASP 1 -7.391 -12.351 14.393 1.00 -0.01 H ATOM 11 2HB ASP 1 -8.985 -12.945 14.892 1.00 -0.01 H ATOM 12 CG ASP 1 -7.720 -14.419 14.038 1.00 0.80 C ATOM 13 OD1 ASP 1 -7.988 -15.040 12.988 1.00 -0.55 O ATOM 14 OD2 ASP 1 -7.031 -14.880 14.953 1.00 -0.55 O ATOM 15 N ASP 2 -10.412 -11.002 13.743 1.00 -0.52 N ATOM 16 H ASP 2 -10.810 -11.811 14.202 1.00 0.29 H ATOM 17 CA ASP 2 -11.055 -9.710 14.012 1.00 0.04 C ATOM 18 HA ASP 2 -11.526 -9.324 13.108 1.00 0.09 H ATOM 19 C ASP 2 -10.091 -8.650 14.528 1.00 0.54 C ATOM 20 O ASP 2 -10.177 -7.475 14.186 1.00 -0.58 O ATOM 21 CB ASP 2 -12.118 -9.917 15.090 1.00 -0.03 C ATOM 22 1HB ASP 2 -13.014 -10.342 14.637 1.00 -0.01 H ATOM 23 2HB ASP 2 -11.732 -10.624 15.825 1.00 -0.01 H ATOM 24 CG ASP 2 -12.463 -8.628 15.810 1.00 0.80 C ATOM 25 OD1 ASP 2 -11.914 -8.405 16.910 1.00 -0.55 O ATOM 26 OD2 ASP 2 -13.238 -7.829 15.258 1.00 -0.55 O ATOM 27 N PHE 3 -9.116 -9.096 15.304 1.00 -0.42 N ATOM 28 H PHE 3 -9.065 -10.081 15.508 1.00 0.27 H ATOM 29 CA PHE 3 -8.173 -8.207 15.968 1.00 -0.00 C ATOM 30 HA PHE 3 -8.751 -7.541 16.605 1.00 0.10 H ATOM 31 C PHE 3 -7.340 -7.347 15.023 1.00 0.60 C ATOM 32 O PHE 3 -6.843 -6.301 15.419 1.00 -0.57 O ATOM 33 CB PHE 3 -7.263 -9.048 16.858 1.00 -0.03 C ATOM 34 1HB PHE 3 -6.492 -9.492 16.231 1.00 0.03 H ATOM 35 2HB PHE 3 -6.783 -8.401 17.592 1.00 0.03 H ATOM 36 CG PHE 3 -7.981 -10.170 17.557 1.00 0.01 C ATOM 37 CD1 PHE 3 -9.090 -9.918 18.389 1.00 -0.13 C ATOM 38 HD1 PHE 3 -9.415 -8.901 18.569 1.00 0.13 H ATOM 39 CD2 PHE 3 -7.574 -11.501 17.345 1.00 -0.13 C ATOM 40 HD2 PHE 3 -6.709 -11.712 16.732 1.00 0.13 H ATOM 41 CE1 PHE 3 -9.812 -10.985 18.974 1.00 -0.17 C ATOM 42 HE1 PHE 3 -10.672 -10.778 19.595 1.00 0.14 H ATOM 43 CE2 PHE 3 -8.287 -12.579 17.920 1.00 -0.17 C ATOM 44 HE2 PHE 3 -7.968 -13.597 17.740 1.00 0.14 H ATOM 45 CZ PHE 3 -9.414 -12.320 18.733 1.00 -0.11 C ATOM 46 HZ PHE 3 -9.963 -13.138 19.177 1.00 0.13 H ATOM 47 N LEU 4 -7.235 -7.749 13.764 1.00 -0.42 N ATOM 48 H LEU 4 -7.660 -8.623 13.485 1.00 0.27 H ATOM 49 CA LEU 4 -6.573 -6.933 12.747 1.00 -0.05 C ATOM 50 HA LEU 4 -5.576 -6.658 13.092 1.00 0.09 H ATOM 51 C LEU 4 -7.366 -5.651 12.481 1.00 0.60 C ATOM 52 O LEU 4 -6.808 -4.583 12.296 1.00 -0.57 O ATOM 53 CB LEU 4 -6.464 -7.747 11.453 1.00 -0.11 C ATOM 54 1HB LEU 4 -5.969 -8.688 11.692 1.00 0.05 H ATOM 55 2HB LEU 4 -7.477 -7.979 11.126 1.00 0.05 H ATOM 56 CG LEU 4 -5.727 -7.114 10.262 1.00 0.35 C ATOM 57 HG LEU 4 -6.192 -6.158 10.030 1.00 -0.04 H ATOM 58 CD1 LEU 4 -4.250 -6.883 10.538 1.00 -0.41 C ATOM 59 1HD1 LEU 4 -4.132 -6.178 11.364 1.00 0.10 H ATOM 60 2HD1 LEU 4 -3.753 -7.816 10.808 1.00 0.10 H ATOM 61 3HD1 LEU 4 -3.766 -6.454 9.661 1.00 0.10 H ATOM 62 CD2 LEU 4 -5.878 -8.023 9.041 1.00 -0.41 C ATOM 63 1HD2 LEU 4 -6.935 -8.161 8.811 1.00 0.10 H ATOM 64 2HD2 LEU 4 -5.397 -7.552 8.182 1.00 0.10 H ATOM 65 3HD2 LEU 4 -5.410 -8.989 9.227 1.00 0.10 H ATOM 66 N CYS 5 -8.686 -5.757 12.488 1.00 -0.42 N ATOM 67 H CYS 5 -9.118 -6.647 12.707 1.00 0.27 H ATOM 68 CA CYS 5 -9.551 -4.603 12.259 1.00 0.02 C ATOM 69 HA CYS 5 -9.119 -3.958 11.492 1.00 0.11 H ATOM 70 C CYS 5 -9.688 -3.809 13.555 1.00 0.60 C ATOM 71 O CYS 5 -9.671 -2.583 13.556 1.00 -0.57 O ATOM 72 CB CYS 5 -10.936 -5.073 11.802 1.00 -0.12 C ATOM 73 1HB CYS 5 -10.816 -5.774 10.977 1.00 0.11 H ATOM 74 2HB CYS 5 -11.428 -5.590 12.629 1.00 0.11 H ATOM 75 SG CYS 5 -11.994 -3.712 11.249 1.00 -0.31 S ATOM 76 HG CYS 5 -11.804 -2.933 12.325 1.00 0.19 H ATOM 77 N ALA 6 -9.802 -4.526 14.664 1.00 -0.42 N ATOM 78 H ALA 6 -9.839 -5.539 14.600 1.00 0.27 H ATOM 79 CA ALA 6 -9.942 -3.911 15.982 1.00 0.03 C ATOM 80 HA ALA 6 -10.724 -3.153 15.917 1.00 0.08 H ATOM 81 C ALA 6 -8.671 -3.208 16.489 1.00 0.60 C ATOM 82 O ALA 6 -8.704 -2.533 17.513 1.00 -0.57 O ATOM 83 CB ALA 6 -10.398 -4.978 16.988 1.00 -0.18 C ATOM 84 1HB ALA 6 -10.663 -4.497 17.931 1.00 0.06 H ATOM 85 2HB ALA 6 -11.275 -5.508 16.604 1.00 0.06 H ATOM 86 3HB ALA 6 -9.599 -5.691 17.169 1.00 0.06 H ATOM 87 N GLY 7 -7.548 -3.384 15.805 1.00 -0.42 N ATOM 88 H GLY 7 -7.551 -3.958 14.973 1.00 0.27 H ATOM 89 CA GLY 7 -6.305 -2.742 16.209 1.00 -0.03 C ATOM 90 1HA GLY 7 -5.654 -2.666 15.340 1.00 0.07 H ATOM 91 2HA GLY 7 -6.525 -1.733 16.558 1.00 0.07 H ATOM 92 C GLY 7 -5.553 -3.468 17.308 1.00 0.60 C ATOM 93 O GLY 7 -4.591 -2.954 17.860 1.00 -0.57 O ATOM 94 N GLY 8 -5.994 -4.674 17.636 1.00 -0.42 N ATOM 95 H GLY 8 -6.785 -5.056 17.135 1.00 0.27 H ATOM 96 CA GLY 8 -5.349 -5.467 18.672 1.00 -0.03 C ATOM 97 1HA GLY 8 -4.958 -4.804 19.444 1.00 0.07 H ATOM 98 2HA GLY 8 -6.087 -6.129 19.124 1.00 0.07 H ATOM 99 C GLY 8 -4.208 -6.314 18.140 1.00 0.60 C ATOM 100 O GLY 8 -3.374 -6.802 18.899 1.00 -0.57 O ATOM 101 N CYS 9 -4.186 -6.505 16.829 1.00 -0.42 N ATOM 102 H CYS 9 -4.912 -6.082 16.262 1.00 0.27 H ATOM 103 CA CYS 9 -3.155 -7.282 16.137 1.00 0.02 C ATOM 104 HA CYS 9 -2.216 -7.222 16.688 1.00 0.11 H ATOM 105 C CYS 9 -2.962 -6.654 14.761 1.00 0.60 C ATOM 106 O CYS 9 -3.278 -7.274 13.744 1.00 -0.57 O ATOM 107 CB CYS 9 -3.565 -8.751 15.973 1.00 -0.12 C ATOM 108 1HB CYS 9 -4.506 -8.787 15.427 1.00 0.11 H ATOM 109 2HB CYS 9 -2.806 -9.246 15.365 1.00 0.11 H ATOM 110 SG CYS 9 -3.741 -9.663 17.530 1.00 -0.31 S ATOM 111 HG CYS 9 -3.377 -8.642 18.330 1.00 0.19 H ATOM 112 N LEU 10 -2.529 -5.403 14.759 1.00 -0.42 N ATOM 113 H LEU 10 -2.208 -4.962 15.617 1.00 0.27 H ATOM 114 CA LEU 10 -2.377 -4.573 13.571 1.00 -0.05 C ATOM 115 HA LEU 10 -2.285 -5.169 12.665 1.00 0.09 H ATOM 116 C LEU 10 -1.065 -3.866 13.869 1.00 0.60 C ATOM 117 O LEU 10 -0.302 -3.493 12.960 1.00 -0.57 O ATOM 118 OXT LEU 10 -0.830 -3.753 15.094 1.00 -0.57 O ATOM 119 CB LEU 10 -3.542 -3.578 13.488 1.00 -0.11 C ATOM 120 1HB LEU 10 -4.465 -4.147 13.407 1.00 0.05 H ATOM 121 2HB LEU 10 -3.561 -3.040 14.435 1.00 0.05 H ATOM 122 CG LEU 10 -3.528 -2.524 12.373 1.00 0.35 C ATOM 123 HG LEU 10 -2.618 -1.932 12.461 1.00 -0.04 H ATOM 124 CD1 LEU 10 -3.571 -3.139 10.981 1.00 -0.41 C ATOM 125 1HD1 LEU 10 -4.467 -3.752 10.874 1.00 0.10 H ATOM 126 2HD1 LEU 10 -3.572 -2.351 10.232 1.00 0.10 H ATOM 127 3HD1 LEU 10 -2.684 -3.757 10.835 1.00 0.10 H ATOM 128 CD2 LEU 10 -4.721 -1.590 12.558 1.00 -0.41 C ATOM 129 1HD2 LEU 10 -4.661 -1.112 13.535 1.00 0.10 H ATOM 130 2HD2 LEU 10 -4.704 -0.819 11.790 1.00 0.10 H ATOM 131 3HD2 LEU 10 -5.653 -2.155 12.486 1.00 0.10 H TER 132 LEU 10 END
SEQUENCE	DDFLCAGGCL
HELICITY	20.00	INSTAB. INDEX	33.06	FLEXIBILITY	20.36
a HYD. MOM.	31.87	b HYD. MOM.	6.92	c HYD. MOM	2.03
a MEAN HYD. MOM.	3.19	b MEAN HYD. MOM.	0.69	c MEAN HYD. MOM.	0.20
CHARGE pH5	-1.86	CHARGE pH7	-2.09	CHARGE pH9	-3.82
Δ CHARGE pH5-pH9	1.95	ISOELECTRIC POINT	3.56	BOMAN INDEX	-0.16
ΔG	6	CPP	-0,70	MLP	-4,27
MOLECULAR VOLUME		POLARITY
MIC E. coli		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	Magnoliophyta	CLASS	Liliopsida	ORDER	Liliales
FAMILY	Amaryllidaceae	GENUS	Allium	SPECIES	Allium sativum
DATE	2005
TITLE PAPER	Isolation of alliumin, a novel protein with antimicrobial and antiproliferative activities from multiple-cloved garlic bulbs