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ID	49	NAME	Modified defensin   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\ALLLAIRKR.pdb REMARK YASARA Written on: Wed May 14 14:52:11 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 169 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 9 ALA LEU LEU LEU ALA ILE ARG LYS ARG ATOM 1 N ALA 1 -4.583 -10.148 8.645 1.00 -0.42 N ATOM 2 1H ALA 1 -4.002 -10.607 7.958 1.00 -0.42 H ATOM 3 2H ALA 1 -4.967 -9.300 8.251 1.00 -0.42 H ATOM 4 3H ALA 1 -4.026 -9.911 9.455 1.00 0.27 H ATOM 5 CA ALA 1 -5.696 -11.057 9.056 1.00 0.03 C ATOM 6 HA ALA 1 -6.307 -11.274 8.179 1.00 0.08 H ATOM 7 C ALA 1 -6.567 -10.356 10.088 1.00 0.60 C ATOM 8 O ALA 1 -6.104 -9.404 10.703 1.00 -0.57 O ATOM 9 CB ALA 1 -5.144 -12.393 9.621 1.00 -0.18 C ATOM 10 1HB ALA 1 -4.516 -12.883 8.873 1.00 0.06 H ATOM 11 2HB ALA 1 -4.552 -12.209 10.519 1.00 0.06 H ATOM 12 3HB ALA 1 -5.969 -13.062 9.871 1.00 0.06 H ATOM 13 N LEU 2 -7.799 -10.808 10.292 1.00 -0.42 N ATOM 14 H LEU 2 -8.131 -11.635 9.814 1.00 0.27 H ATOM 15 CA LEU 2 -8.744 -10.103 11.164 1.00 -0.05 C ATOM 16 HA LEU 2 -8.896 -9.102 10.760 1.00 0.09 H ATOM 17 C LEU 2 -8.283 -9.939 12.611 1.00 0.60 C ATOM 18 O LEU 2 -8.469 -8.883 13.199 1.00 -0.57 O ATOM 19 CB LEU 2 -10.086 -10.846 11.153 1.00 -0.11 C ATOM 20 1HB LEU 2 -10.381 -10.997 10.114 1.00 0.05 H ATOM 21 2HB LEU 2 -9.926 -11.828 11.598 1.00 0.05 H ATOM 22 CG LEU 2 -11.271 -10.193 11.888 1.00 0.35 C ATOM 23 HG LEU 2 -10.987 -10.018 12.924 1.00 -0.04 H ATOM 24 CD1 LEU 2 -11.682 -8.858 11.265 1.00 -0.41 C ATOM 25 1HD1 LEU 2 -11.942 -8.990 10.213 1.00 0.10 H ATOM 26 2HD1 LEU 2 -12.551 -8.461 11.793 1.00 0.10 H ATOM 27 3HD1 LEU 2 -10.874 -8.134 11.353 1.00 0.10 H ATOM 28 CD2 LEU 2 -12.458 -11.146 11.880 1.00 -0.41 C ATOM 29 1HD2 LEU 2 -12.190 -12.087 12.362 1.00 0.10 H ATOM 30 2HD2 LEU 2 -13.287 -10.704 12.435 1.00 0.10 H ATOM 31 3HD2 LEU 2 -12.786 -11.345 10.858 1.00 0.10 H ATOM 32 N LEU 3 -7.635 -10.952 13.169 1.00 -0.42 N ATOM 33 H LEU 3 -7.438 -11.775 12.627 1.00 0.27 H ATOM 34 CA LEU 3 -7.264 -10.942 14.587 1.00 -0.05 C ATOM 35 HA LEU 3 -8.174 -10.797 15.170 1.00 0.09 H ATOM 36 C LEU 3 -6.309 -9.828 15.010 1.00 0.60 C ATOM 37 O LEU 3 -6.360 -9.382 16.151 1.00 -0.57 O ATOM 38 CB LEU 3 -6.650 -12.291 14.975 1.00 -0.11 C ATOM 39 1HB LEU 3 -5.736 -12.423 14.397 1.00 0.05 H ATOM 40 2HB LEU 3 -6.368 -12.238 16.027 1.00 0.05 H ATOM 41 CG LEU 3 -7.519 -13.546 14.787 1.00 0.35 C ATOM 42 HG LEU 3 -7.823 -13.604 13.742 1.00 -0.04 H ATOM 43 CD1 LEU 3 -6.696 -14.788 15.109 1.00 -0.41 C ATOM 44 1HD1 LEU 3 -7.296 -15.683 14.931 1.00 0.10 H ATOM 45 2HD1 LEU 3 -5.814 -14.834 14.471 1.00 0.10 H ATOM 46 3HD1 LEU 3 -6.381 -14.779 16.154 1.00 0.10 H ATOM 47 CD2 LEU 3 -8.778 -13.525 15.654 1.00 -0.41 C ATOM 48 1HD2 LEU 3 -8.513 -13.450 16.709 1.00 0.10 H ATOM 49 2HD2 LEU 3 -9.417 -12.685 15.379 1.00 0.10 H ATOM 50 3HD2 LEU 3 -9.345 -14.445 15.499 1.00 0.10 H ATOM 51 N LEU 4 -5.474 -9.343 14.101 1.00 -0.42 N ATOM 52 H LEU 4 -5.445 -9.746 13.181 1.00 0.27 H ATOM 53 CA LEU 4 -4.629 -8.188 14.408 1.00 -0.05 C ATOM 54 HA LEU 4 -4.587 -8.079 15.491 1.00 0.09 H ATOM 55 C LEU 4 -5.242 -6.891 13.892 1.00 0.60 C ATOM 56 O LEU 4 -4.847 -5.820 14.320 1.00 -0.57 O ATOM 57 CB LEU 4 -3.165 -8.361 13.956 1.00 -0.11 C ATOM 58 1HB LEU 4 -2.654 -7.465 14.309 1.00 0.05 H ATOM 59 2HB LEU 4 -2.767 -9.179 14.557 1.00 0.05 H ATOM 60 CG LEU 4 -2.633 -8.598 12.528 1.00 0.35 C ATOM 61 HG LEU 4 -1.550 -8.498 12.589 1.00 -0.04 H ATOM 62 CD1 LEU 4 -2.907 -10.015 12.023 1.00 -0.41 C ATOM 63 1HD1 LEU 4 -2.529 -10.736 12.753 1.00 0.10 H ATOM 64 2HD1 LEU 4 -3.970 -10.171 11.885 1.00 0.10 H ATOM 65 3HD1 LEU 4 -2.374 -10.176 11.086 1.00 0.10 H ATOM 66 CD2 LEU 4 -3.109 -7.580 11.491 1.00 -0.41 C ATOM 67 1HD2 LEU 4 -2.531 -7.693 10.573 1.00 0.10 H ATOM 68 2HD2 LEU 4 -4.168 -7.715 11.277 1.00 0.10 H ATOM 69 3HD2 LEU 4 -2.954 -6.570 11.872 1.00 0.10 H ATOM 70 N ALA 5 -6.230 -6.968 13.010 1.00 -0.42 N ATOM 71 H ALA 5 -6.566 -7.866 12.698 1.00 0.27 H ATOM 72 CA ALA 5 -6.876 -5.761 12.499 1.00 0.03 C ATOM 73 HA ALA 5 -6.112 -5.025 12.241 1.00 0.08 H ATOM 74 C ALA 5 -7.757 -5.176 13.604 1.00 0.60 C ATOM 75 O ALA 5 -7.806 -3.972 13.808 1.00 -0.57 O ATOM 76 CB ALA 5 -7.706 -6.086 11.251 1.00 -0.18 C ATOM 77 1HB ALA 5 -8.149 -5.164 10.867 1.00 0.06 H ATOM 78 2HB ALA 5 -7.066 -6.518 10.482 1.00 0.06 H ATOM 79 3HB ALA 5 -8.505 -6.784 11.501 1.00 0.06 H ATOM 80 N ILE 6 -8.392 -6.051 14.372 1.00 -0.42 N ATOM 81 H ILE 6 -8.326 -7.041 14.158 1.00 0.27 H ATOM 82 CA ILE 6 -9.217 -5.637 15.512 1.00 -0.06 C ATOM 83 HA ILE 6 -9.817 -4.787 15.193 1.00 0.09 H ATOM 84 C ILE 6 -8.386 -5.163 16.709 1.00 0.60 C ATOM 85 O ILE 6 -8.927 -4.858 17.766 1.00 -0.57 O ATOM 86 CB ILE 6 -10.199 -6.766 15.945 1.00 0.13 C ATOM 87 HB ILE 6 -10.819 -6.383 16.754 1.00 0.02 H ATOM 88 CG1 ILE 6 -9.435 -7.999 16.470 1.00 -0.04 C ATOM 89 1HG1 ILE 6 -8.855 -8.423 15.657 1.00 0.02 H ATOM 90 2HG1 ILE 6 -8.741 -7.677 17.242 1.00 0.02 H ATOM 91 CG2 ILE 6 -11.136 -7.117 14.761 1.00 -0.32 C ATOM 92 1HG2 ILE 6 -11.581 -6.209 14.354 1.00 0.09 H ATOM 93 2HG2 ILE 6 -10.584 -7.625 13.971 1.00 0.09 H ATOM 94 3HG2 ILE 6 -11.940 -7.770 15.101 1.00 0.09 H ATOM 95 CD1 ILE 6 -10.301 -9.117 17.064 1.00 -0.07 C ATOM 96 1HD1 ILE 6 -10.929 -8.716 17.861 1.00 0.02 H ATOM 97 2HD1 ILE 6 -10.930 -9.560 16.291 1.00 0.02 H ATOM 98 3HD1 ILE 6 -9.654 -9.891 17.475 1.00 0.02 H ATOM 99 N ARG 7 -7.072 -5.107 16.533 1.00 -0.35 N ATOM 100 H ARG 7 -6.688 -5.400 15.645 1.00 0.28 H ATOM 101 CA ARG 7 -6.135 -4.613 17.545 1.00 -0.26 C ATOM 102 HA ARG 7 -6.689 -4.236 18.407 1.00 0.16 H ATOM 103 C ARG 7 -5.336 -3.445 16.971 1.00 0.73 C ATOM 104 O ARG 7 -4.257 -3.111 17.456 1.00 -0.59 O ATOM 105 CB ARG 7 -5.217 -5.755 17.997 1.00 -0.00 C ATOM 106 1HB ARG 7 -4.751 -6.203 17.119 1.00 0.03 H ATOM 107 2HB ARG 7 -4.433 -5.347 18.634 1.00 0.03 H ATOM 108 CG ARG 7 -5.945 -6.834 18.791 1.00 0.04 C ATOM 109 1HG ARG 7 -6.349 -6.379 19.695 1.00 0.03 H ATOM 110 2HG ARG 7 -6.765 -7.242 18.205 1.00 0.03 H ATOM 111 CD ARG 7 -5.008 -7.968 19.184 1.00 0.05 C ATOM 112 1HD ARG 7 -4.747 -8.547 18.297 1.00 0.07 H ATOM 113 2HD ARG 7 -4.095 -7.532 19.593 1.00 0.07 H ATOM 114 NE ARG 7 -5.600 -8.841 20.211 1.00 -0.53 N ATOM 115 HE ARG 7 -5.372 -8.608 21.163 1.00 0.35 H ATOM 116 CZ ARG 7 -6.383 -9.894 20.015 1.00 0.81 C ATOM 117 NH1 ARG 7 -6.792 -10.563 21.057 1.00 -0.86 N ATOM 118 1HH1 ARG 7 -6.508 -10.285 21.981 1.00 0.32 H ATOM 119 2HH1 ARG 7 -7.394 -11.358 20.941 1.00 0.32 H ATOM 120 NH2 ARG 7 -6.788 -10.310 18.845 1.00 -0.86 N ATOM 121 1HH2 ARG 7 -6.514 -9.802 18.004 1.00 0.32 H ATOM 122 2HH2 ARG 7 -7.369 -11.121 18.766 1.00 0.32 H ATOM 123 N LYS 8 -5.853 -2.863 15.897 1.00 -0.35 N ATOM 124 H LYS 8 -6.723 -3.217 15.514 1.00 0.28 H ATOM 125 CA LYS 8 -5.243 -1.709 15.224 1.00 -0.24 C ATOM 126 HA LYS 8 -4.539 -1.216 15.894 1.00 0.14 H ATOM 127 C LYS 8 -6.349 -0.712 14.904 1.00 0.73 C ATOM 128 O LYS 8 -6.266 0.067 13.960 1.00 -0.59 O ATOM 129 CB LYS 8 -4.504 -2.159 13.960 1.00 -0.01 C ATOM 130 1HB LYS 8 -5.163 -2.803 13.377 1.00 0.04 H ATOM 131 2HB LYS 8 -4.244 -1.286 13.362 1.00 0.04 H ATOM 132 CG LYS 8 -3.221 -2.898 14.285 1.00 0.02 C ATOM 133 1HG LYS 8 -2.573 -2.233 14.856 1.00 0.01 H ATOM 134 2HG LYS 8 -3.458 -3.766 14.895 1.00 0.01 H ATOM 135 CD LYS 8 -2.501 -3.367 13.038 1.00 -0.05 C ATOM 136 1HD LYS 8 -3.197 -3.935 12.418 1.00 0.06 H ATOM 137 2HD LYS 8 -2.144 -2.501 12.480 1.00 0.06 H ATOM 138 CE LYS 8 -1.330 -4.267 13.413 1.00 -0.01 C ATOM 139 1HE LYS 8 -1.723 -5.154 13.916 1.00 0.11 H ATOM 140 2HE LYS 8 -0.815 -4.578 12.501 1.00 0.11 H ATOM 141 NZ LYS 8 -0.361 -3.570 14.328 1.00 -0.38 N ATOM 142 1HZ LYS 8 0.396 -4.194 14.573 1.00 0.17 H ATOM 143 2HZ LYS 8 0.016 -2.751 13.871 1.00 0.17 H ATOM 144 3HZ LYS 8 -0.841 -3.284 15.173 1.00 0.17 H ATOM 145 N ARG 9 -7.390 -0.795 15.715 1.00 -0.35 N ATOM 146 H ARG 9 -7.353 -1.420 16.513 1.00 0.28 H ATOM 147 CA ARG 9 -8.600 0.019 15.649 1.00 -0.26 C ATOM 148 HA ARG 9 -8.363 1.054 15.404 1.00 0.16 H ATOM 149 C ARG 9 -9.054 -0.098 17.094 1.00 0.73 C ATOM 150 O ARG 9 -10.079 0.465 17.516 1.00 -0.59 O ATOM 151 OXT ARG 9 -8.389 -0.921 17.765 1.00 -0.59 O ATOM 152 CB ARG 9 -9.630 -0.565 14.664 1.00 -0.00 C ATOM 153 1HB ARG 9 -10.459 0.137 14.575 1.00 0.03 H ATOM 154 2HB ARG 9 -9.153 -0.645 13.687 1.00 0.03 H ATOM 155 CG ARG 9 -10.196 -1.940 15.039 1.00 0.04 C ATOM 156 1HG ARG 9 -10.278 -2.551 14.140 1.00 0.03 H ATOM 157 2HG ARG 9 -9.516 -2.436 15.728 1.00 0.03 H ATOM 158 CD ARG 9 -11.579 -1.833 15.686 1.00 0.05 C ATOM 159 1HD ARG 9 -11.627 -0.921 16.278 1.00 0.07 H ATOM 160 2HD ARG 9 -12.330 -1.764 14.899 1.00 0.07 H ATOM 161 NE ARG 9 -11.883 -2.978 16.558 1.00 -0.53 N ATOM 162 HE ARG 9 -12.352 -3.752 16.128 1.00 0.35 H ATOM 163 CZ ARG 9 -11.604 -3.069 17.853 1.00 0.81 C ATOM 164 NH1 ARG 9 -11.970 -4.148 18.487 1.00 -0.86 N ATOM 165 1HH1 ARG 9 -12.460 -4.876 18.007 1.00 0.32 H ATOM 166 2HH1 ARG 9 -11.730 -4.248 19.455 1.00 0.32 H ATOM 167 NH2 ARG 9 -11.008 -2.147 18.559 1.00 -0.86 N ATOM 168 1HH2 ARG 9 -10.684 -1.281 18.115 1.00 0.32 H ATOM 169 2HH2 ARG 9 -10.805 -2.286 19.526 1.00 0.32 H TER 170 ARG 9 END
SEQUENCE	ALLLAIRKR
HELICITY	77.80	INSTAB. INDEX	45.11	FLEXIBILITY	8.99
a HYD. MOM.	21.18	b HYD. MOM.	6.25	c HYD. MOM	1.13
a MEAN HYD. MOM.	2.35	b MEAN HYD. MOM.	0.69	c MEAN HYD. MOM.	0.13
CHARGE pH5	3.00	CHARGE pH7	3.00	CHARGE pH9	2.80
Δ CHARGE pH5-pH9	0.20	ISOELECTRIC POINT	12.01	BOMAN INDEX	1.34
ΔG	3	CPP	-0,16	MLP	-4,13
MOLECULAR VOLUME		POLARITY
MIC E. coli	4	MIC P. aeruginosa	3	MIC S. typhimurium
MIC S. aureus	16	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	Purification, cDNA cloning and modification of a defensin from the coconut rhinoceros beetle, Oryctes rhinoceros