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ID	51	NAME	Modified defensin_1   Blast NCBI-PROT
LENGTH	9	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\ALRLAIRKR.pdb REMARK YASARA Written on: Wed May 14 15:51:16 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 174 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 9 ALA LEU ARG LEU ALA ILE ARG LYS ARG ATOM 1 N ALA 1 -0.755 -8.717 17.275 1.00 -0.42 N ATOM 2 1H ALA 1 0.243 -8.830 17.171 1.00 -0.42 H ATOM 3 2H ALA 1 -1.068 -9.223 18.092 1.00 -0.42 H ATOM 4 3H ALA 1 -1.224 -9.088 16.460 1.00 0.27 H ATOM 5 CA ALA 1 -1.089 -7.266 17.423 1.00 0.03 C ATOM 6 HA ALA 1 -0.609 -6.891 18.327 1.00 0.08 H ATOM 7 C ALA 1 -2.596 -7.104 17.567 1.00 0.60 C ATOM 8 O ALA 1 -3.331 -7.890 16.983 1.00 -0.57 O ATOM 9 CB ALA 1 -0.570 -6.456 16.207 1.00 -0.18 C ATOM 10 1HB ALA 1 0.512 -6.572 16.114 1.00 0.06 H ATOM 11 2HB ALA 1 -1.049 -6.805 15.289 1.00 0.06 H ATOM 12 3HB ALA 1 -0.795 -5.396 16.345 1.00 0.06 H ATOM 13 N LEU 2 -3.056 -6.110 18.321 1.00 -0.42 N ATOM 14 H LEU 2 -2.420 -5.433 18.723 1.00 0.27 H ATOM 15 CA LEU 2 -4.478 -5.989 18.672 1.00 -0.05 C ATOM 16 HA LEU 2 -4.757 -6.881 19.234 1.00 0.09 H ATOM 17 C LEU 2 -5.453 -5.894 17.500 1.00 0.60 C ATOM 18 O LEU 2 -6.536 -6.466 17.569 1.00 -0.57 O ATOM 19 CB LEU 2 -4.673 -4.767 19.581 1.00 -0.11 C ATOM 20 1HB LEU 2 -3.977 -4.856 20.416 1.00 0.05 H ATOM 21 2HB LEU 2 -4.392 -3.881 19.011 1.00 0.05 H ATOM 22 CG LEU 2 -6.077 -4.513 20.165 1.00 0.35 C ATOM 23 HG LEU 2 -6.780 -4.394 19.342 1.00 -0.04 H ATOM 24 CD1 LEU 2 -6.565 -5.655 21.054 1.00 -0.41 C ATOM 25 1HD1 LEU 2 -6.678 -6.568 20.471 1.00 0.10 H ATOM 26 2HD1 LEU 2 -5.867 -5.828 21.875 1.00 0.10 H ATOM 27 3HD1 LEU 2 -7.542 -5.402 21.471 1.00 0.10 H ATOM 28 CD2 LEU 2 -6.067 -3.215 20.961 1.00 -0.41 C ATOM 29 1HD2 LEU 2 -5.384 -3.291 21.810 1.00 0.10 H ATOM 30 2HD2 LEU 2 -5.760 -2.383 20.327 1.00 0.10 H ATOM 31 3HD2 LEU 2 -7.070 -3.007 21.337 1.00 0.10 H ATOM 32 N ARG 3 -5.064 -5.242 16.408 1.00 -0.35 N ATOM 33 H ARG 3 -4.145 -4.836 16.372 1.00 0.28 H ATOM 34 CA ARG 3 -5.970 -5.084 15.261 1.00 -0.26 C ATOM 35 HA ARG 3 -6.831 -4.499 15.577 1.00 0.16 H ATOM 36 C ARG 3 -6.529 -6.389 14.716 1.00 0.73 C ATOM 37 O ARG 3 -7.671 -6.420 14.284 1.00 -0.59 O ATOM 38 CB ARG 3 -5.311 -4.382 14.076 1.00 -0.00 C ATOM 39 1HB ARG 3 -4.305 -4.774 13.925 1.00 0.03 H ATOM 40 2HB ARG 3 -5.901 -4.661 13.204 1.00 0.03 H ATOM 41 CG ARG 3 -5.270 -2.863 14.100 1.00 0.04 C ATOM 42 1HG ARG 3 -6.106 -2.474 14.683 1.00 0.03 H ATOM 43 2HG ARG 3 -4.323 -2.514 14.510 1.00 0.03 H ATOM 44 CD ARG 3 -5.428 -2.435 12.649 1.00 0.05 C ATOM 45 1HD ARG 3 -4.669 -2.943 12.051 1.00 0.07 H ATOM 46 2HD ARG 3 -6.403 -2.783 12.319 1.00 0.07 H ATOM 47 NE ARG 3 -5.351 -0.996 12.366 1.00 -0.53 N ATOM 48 HE ARG 3 -4.992 -0.402 13.095 1.00 0.35 H ATOM 49 CZ ARG 3 -5.692 -0.428 11.213 1.00 0.81 C ATOM 50 NH1 ARG 3 -5.471 0.848 11.052 1.00 -0.86 N ATOM 51 1HH1 ARG 3 -5.031 1.386 11.778 1.00 0.32 H ATOM 52 2HH1 ARG 3 -5.730 1.296 10.190 1.00 0.32 H ATOM 53 NH2 ARG 3 -6.257 -1.074 10.221 1.00 -0.86 N ATOM 54 1HH2 ARG 3 -6.496 -2.061 10.322 1.00 0.32 H ATOM 55 2HH2 ARG 3 -6.467 -0.608 9.357 1.00 0.32 H ATOM 56 N LEU 4 -5.741 -7.452 14.746 1.00 -0.42 N ATOM 57 H LEU 4 -4.821 -7.383 15.148 1.00 0.27 H ATOM 58 CA LEU 4 -6.190 -8.732 14.211 1.00 -0.05 C ATOM 59 HA LEU 4 -6.568 -8.580 13.201 1.00 0.09 H ATOM 60 C LEU 4 -7.316 -9.319 15.057 1.00 0.60 C ATOM 61 O LEU 4 -8.264 -9.892 14.539 1.00 -0.57 O ATOM 62 CB LEU 4 -5.006 -9.705 14.166 1.00 -0.11 C ATOM 63 1HB LEU 4 -4.197 -9.222 13.619 1.00 0.05 H ATOM 64 2HB LEU 4 -4.669 -9.868 15.189 1.00 0.05 H ATOM 65 CG LEU 4 -5.252 -11.083 13.529 1.00 0.35 C ATOM 66 HG LEU 4 -6.052 -11.583 14.072 1.00 -0.04 H ATOM 67 CD1 LEU 4 -5.644 -10.996 12.059 1.00 -0.41 C ATOM 68 1HD1 LEU 4 -5.741 -11.996 11.638 1.00 0.10 H ATOM 69 2HD1 LEU 4 -6.612 -10.495 11.960 1.00 0.10 H ATOM 70 3HD1 LEU 4 -4.901 -10.436 11.497 1.00 0.10 H ATOM 71 CD2 LEU 4 -3.986 -11.927 13.667 1.00 -0.41 C ATOM 72 1HD2 LEU 4 -3.727 -12.040 14.719 1.00 0.10 H ATOM 73 2HD2 LEU 4 -4.167 -12.921 13.254 1.00 0.10 H ATOM 74 3HD2 LEU 4 -3.157 -11.466 13.130 1.00 0.10 H ATOM 75 N ALA 5 -7.226 -9.156 16.371 1.00 -0.42 N ATOM 76 H ALA 5 -6.467 -8.619 16.760 1.00 0.27 H ATOM 77 CA ALA 5 -8.220 -9.729 17.274 1.00 0.03 C ATOM 78 HA ALA 5 -8.335 -10.787 17.039 1.00 0.08 H ATOM 79 C ALA 5 -9.573 -9.042 17.074 1.00 0.60 C ATOM 80 O ALA 5 -10.622 -9.687 17.055 1.00 -0.57 O ATOM 81 CB ALA 5 -7.747 -9.588 18.727 1.00 -0.18 C ATOM 82 1HB ALA 5 -6.800 -10.111 18.863 1.00 0.06 H ATOM 83 2HB ALA 5 -7.622 -8.535 18.984 1.00 0.06 H ATOM 84 3HB ALA 5 -8.492 -10.028 19.393 1.00 0.06 H ATOM 85 N ILE 6 -9.521 -7.731 16.888 1.00 -0.42 N ATOM 86 H ILE 6 -8.620 -7.270 16.898 1.00 0.27 H ATOM 87 CA ILE 6 -10.720 -6.907 16.717 1.00 -0.06 C ATOM 88 HA ILE 6 -11.534 -7.387 17.260 1.00 0.09 H ATOM 89 C ILE 6 -11.163 -6.821 15.253 1.00 0.60 C ATOM 90 O ILE 6 -12.059 -6.044 14.923 1.00 -0.57 O ATOM 91 CB ILE 6 -10.524 -5.499 17.359 1.00 0.13 C ATOM 92 HB ILE 6 -11.471 -4.961 17.298 1.00 0.02 H ATOM 93 CG1 ILE 6 -9.455 -4.685 16.610 1.00 -0.04 C ATOM 94 1HG1 ILE 6 -8.509 -5.199 16.711 1.00 0.02 H ATOM 95 2HG1 ILE 6 -9.711 -4.658 15.553 1.00 0.02 H ATOM 96 CG2 ILE 6 -10.153 -5.662 18.859 1.00 -0.32 C ATOM 97 1HG2 ILE 6 -9.141 -6.055 18.969 1.00 0.09 H ATOM 98 2HG2 ILE 6 -10.215 -4.700 19.368 1.00 0.09 H ATOM 99 3HG2 ILE 6 -10.854 -6.345 19.344 1.00 0.09 H ATOM 100 CD1 ILE 6 -9.258 -3.240 17.088 1.00 -0.07 C ATOM 101 1HD1 ILE 6 -8.577 -2.726 16.409 1.00 0.02 H ATOM 102 2HD1 ILE 6 -10.214 -2.719 17.102 1.00 0.02 H ATOM 103 3HD1 ILE 6 -8.825 -3.232 18.089 1.00 0.02 H ATOM 104 N ARG 7 -10.554 -7.653 14.410 1.00 -0.35 N ATOM 105 H ARG 7 -9.808 -8.236 14.769 1.00 0.28 H ATOM 106 CA ARG 7 -10.914 -7.834 12.994 1.00 -0.26 C ATOM 107 HA ARG 7 -10.202 -8.556 12.589 1.00 0.16 H ATOM 108 C ARG 7 -10.762 -6.596 12.114 1.00 0.73 C ATOM 109 O ARG 7 -11.534 -6.343 11.195 1.00 -0.59 O ATOM 110 CB ARG 7 -12.318 -8.457 12.891 1.00 -0.00 C ATOM 111 1HB ARG 7 -12.692 -8.628 13.899 1.00 0.03 H ATOM 112 2HB ARG 7 -13.008 -7.759 12.420 1.00 0.03 H ATOM 113 CG ARG 7 -12.359 -9.776 12.129 1.00 0.04 C ATOM 114 1HG ARG 7 -13.068 -9.685 11.306 1.00 0.03 H ATOM 115 2HG ARG 7 -11.375 -9.998 11.719 1.00 0.03 H ATOM 116 CD ARG 7 -12.797 -10.922 13.039 1.00 0.05 C ATOM 117 1HD ARG 7 -13.793 -10.694 13.423 1.00 0.07 H ATOM 118 2HD ARG 7 -12.861 -11.838 12.451 1.00 0.07 H ATOM 119 NE ARG 7 -11.889 -11.133 14.181 1.00 -0.53 N ATOM 120 HE ARG 7 -12.117 -10.646 15.036 1.00 0.35 H ATOM 121 CZ ARG 7 -10.810 -11.901 14.205 1.00 0.81 C ATOM 122 NH1 ARG 7 -10.206 -12.075 15.343 1.00 -0.86 N ATOM 123 1HH1 ARG 7 -10.521 -11.555 16.155 1.00 0.32 H ATOM 124 2HH1 ARG 7 -9.402 -12.670 15.401 1.00 0.32 H ATOM 125 NH2 ARG 7 -10.318 -12.506 13.153 1.00 -0.86 N ATOM 126 1HH2 ARG 7 -10.766 -12.386 12.262 1.00 0.32 H ATOM 127 2HH2 ARG 7 -9.479 -13.051 13.232 1.00 0.32 H ATOM 128 N LYS 8 -9.726 -5.823 12.402 1.00 -0.35 N ATOM 129 H LYS 8 -9.125 -6.098 13.175 1.00 0.28 H ATOM 130 CA LYS 8 -9.396 -4.610 11.639 1.00 -0.24 C ATOM 131 HA LYS 8 -10.115 -4.503 10.824 1.00 0.14 H ATOM 132 C LYS 8 -8.032 -4.785 10.986 1.00 0.73 C ATOM 133 O LYS 8 -7.432 -3.839 10.465 1.00 -0.59 O ATOM 134 CB LYS 8 -9.510 -3.371 12.532 1.00 -0.01 C ATOM 135 1HB LYS 8 -8.817 -3.460 13.369 1.00 0.04 H ATOM 136 2HB LYS 8 -9.262 -2.484 11.949 1.00 0.04 H ATOM 137 CG LYS 8 -10.938 -3.240 13.059 1.00 0.02 C ATOM 138 1HG LYS 8 -11.623 -3.237 12.211 1.00 0.01 H ATOM 139 2HG LYS 8 -11.157 -4.108 13.668 1.00 0.01 H ATOM 140 CD LYS 8 -11.221 -2.021 13.905 1.00 -0.05 C ATOM 141 1HD LYS 8 -10.507 -1.970 14.725 1.00 0.06 H ATOM 142 2HD LYS 8 -11.148 -1.121 13.293 1.00 0.06 H ATOM 143 CE LYS 8 -12.638 -2.177 14.460 1.00 -0.01 C ATOM 144 1HE LYS 8 -13.329 -2.286 13.620 1.00 0.11 H ATOM 145 2HE LYS 8 -12.679 -3.101 15.046 1.00 0.11 H ATOM 146 NZ LYS 8 -13.086 -1.030 15.320 1.00 -0.38 N ATOM 147 1HZ LYS 8 -13.076 -0.174 14.783 1.00 0.17 H ATOM 148 2HZ LYS 8 -14.027 -1.201 15.650 1.00 0.17 H ATOM 149 3HZ LYS 8 -12.471 -0.935 16.116 1.00 0.17 H ATOM 150 N ARG 9 -7.583 -6.029 11.009 1.00 -0.35 N ATOM 151 H ARG 9 -8.096 -6.734 11.533 1.00 0.28 H ATOM 152 CA ARG 9 -6.536 -6.582 10.157 1.00 -0.26 C ATOM 153 HA ARG 9 -6.534 -6.106 9.177 1.00 0.16 H ATOM 154 C ARG 9 -7.117 -7.987 10.079 1.00 0.73 C ATOM 155 O ARG 9 -6.916 -8.720 9.093 1.00 -0.59 O ATOM 156 OXT ARG 9 -7.786 -8.320 11.080 1.00 -0.59 O ATOM 157 CB ARG 9 -5.148 -6.544 10.819 1.00 -0.00 C ATOM 158 1HB ARG 9 -5.075 -5.606 11.361 1.00 0.03 H ATOM 159 2HB ARG 9 -5.069 -7.358 11.540 1.00 0.03 H ATOM 160 CG ARG 9 -3.950 -6.589 9.849 1.00 0.04 C ATOM 161 1HG ARG 9 -4.283 -6.258 8.865 1.00 0.03 H ATOM 162 2HG ARG 9 -3.202 -5.881 10.205 1.00 0.03 H ATOM 163 CD ARG 9 -3.273 -7.961 9.707 1.00 0.05 C ATOM 164 1HD ARG 9 -2.398 -7.856 9.065 1.00 0.07 H ATOM 165 2HD ARG 9 -2.957 -8.312 10.690 1.00 0.07 H ATOM 166 NE ARG 9 -4.192 -8.933 9.116 1.00 -0.53 N ATOM 167 HE ARG 9 -5.165 -8.634 9.009 1.00 0.35 H ATOM 168 CZ ARG 9 -3.948 -10.171 8.730 1.00 0.81 C ATOM 169 NH1 ARG 9 -4.969 -10.867 8.325 1.00 -0.86 N ATOM 170 1HH1 ARG 9 -5.893 -10.430 8.372 1.00 0.32 H ATOM 171 2HH1 ARG 9 -4.862 -11.804 7.988 1.00 0.32 H ATOM 172 NH2 ARG 9 -2.762 -10.724 8.735 1.00 -0.86 N ATOM 173 1HH2 ARG 9 -1.969 -10.183 9.025 1.00 0.32 H ATOM 174 2HH2 ARG 9 -2.651 -11.677 8.441 1.00 0.32 H TER 175 ARG 9 END
SEQUENCE	ALRLAIRKR
HELICITY	77.80	INSTAB. INDEX	66.51	FLEXIBILITY	8.39
a HYD. MOM.	11.84	b HYD. MOM.	7.47	c HYD. MOM	1.92
a MEAN HYD. MOM.	1.32	b MEAN HYD. MOM.	0.83	c MEAN HYD. MOM.	0.21
CHARGE pH5	4.00	CHARGE pH7	4.00	CHARGE pH9	3.80
Δ CHARGE pH5-pH9	0.20	ISOELECTRIC POINT	12.30	BOMAN INDEX	3.55
ΔG	6	CPP	0,26	MLP	-5,85
MOLECULAR VOLUME		POLARITY
MIC E. coli	3	MIC P. aeruginosa	11	MIC S. typhimurium
MIC S. aureus	4	MIC M. luteus		MIC B. subtilis
MIC C. albicans		OTHER
MIC OTHER gram+	S.aureus MRSA = 200
MIC OTHER gram-
PHYLUM	Synthetic	CLASS	Synthetic	ORDER	Synthetic
FAMILY	Synthetic	GENUS	Synthetic	SPECIES	Synthetic
DATE	1999
TITLE PAPER	Purification, cDNA cloning and modification of a defensin from the coconut rhinoceros beetle, Oryctes rhinoceros