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ID	58	NAME	synthetic 22A?30R-NH2 fragment_3   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\AWLLAIRRR.pdb REMARK YASARA Written on: Wed May 14 15:27:16 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 176 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 9 ALA TRP LEU LEU ALA ILE ARG ARG ARG ATOM 1 N ALA 1 -13.917 -8.538 18.112 1.00 -0.42 N ATOM 2 1H ALA 1 -14.864 -8.209 18.239 1.00 -0.42 H ATOM 3 2H ALA 1 -13.602 -8.997 18.955 1.00 -0.42 H ATOM 4 3H ALA 1 -13.309 -7.755 17.917 1.00 0.27 H ATOM 5 CA ALA 1 -13.865 -9.501 16.969 1.00 0.03 C ATOM 6 HA ALA 1 -14.491 -10.362 17.205 1.00 0.08 H ATOM 7 C ALA 1 -12.433 -9.976 16.781 1.00 0.60 C ATOM 8 O ALA 1 -11.531 -9.271 17.209 1.00 -0.57 O ATOM 9 CB ALA 1 -14.387 -8.838 15.668 1.00 -0.18 C ATOM 10 1HB ALA 1 -15.415 -8.494 15.809 1.00 0.06 H ATOM 11 2HB ALA 1 -13.759 -7.985 15.400 1.00 0.06 H ATOM 12 3HB ALA 1 -14.373 -9.560 14.849 1.00 0.06 H ATOM 13 N TRP 2 -12.213 -11.117 16.135 1.00 -0.42 N ATOM 14 H TRP 2 -12.979 -11.647 15.744 1.00 0.27 H ATOM 15 CA TRP 2 -10.864 -11.678 15.973 1.00 -0.03 C ATOM 16 HA TRP 2 -10.415 -11.814 16.958 1.00 0.11 H ATOM 17 C TRP 2 -9.931 -10.778 15.162 1.00 0.60 C ATOM 18 O TRP 2 -8.719 -10.815 15.325 1.00 -0.57 O ATOM 19 CB TRP 2 -10.957 -13.048 15.283 1.00 -0.00 C ATOM 20 1HB TRP 2 -9.960 -13.492 15.262 1.00 0.03 H ATOM 21 2HB TRP 2 -11.612 -13.696 15.865 1.00 0.03 H ATOM 22 CG TRP 2 -11.478 -12.962 13.866 1.00 -0.14 C ATOM 23 CD1 TRP 2 -12.768 -13.102 13.445 1.00 -0.16 C ATOM 24 HD1 TRP 2 -13.597 -13.360 14.090 1.00 0.21 H ATOM 25 CD2 TRP 2 -10.715 -12.701 12.670 1.00 0.12 C ATOM 26 NE1 TRP 2 -12.880 -12.885 12.097 1.00 -0.34 N ATOM 27 HE1 TRP 2 -13.740 -12.954 11.569 1.00 0.34 H ATOM 28 CE2 TRP 2 -11.643 -12.588 11.595 1.00 0.14 C ATOM 29 CE3 TRP 2 -9.344 -12.495 12.406 1.00 -0.24 C ATOM 30 HE3 TRP 2 -8.614 -12.590 13.196 1.00 0.17 H ATOM 31 CZ2 TRP 2 -11.243 -12.242 10.288 1.00 -0.26 C ATOM 32 HZ2 TRP 2 -11.966 -12.157 9.490 1.00 0.16 H ATOM 33 CZ3 TRP 2 -8.937 -12.150 11.093 1.00 -0.20 C ATOM 34 HZ3 TRP 2 -7.890 -11.991 10.880 1.00 0.14 H ATOM 35 CH2 TRP 2 -9.898 -12.022 10.049 1.00 -0.11 C ATOM 36 HH2 TRP 2 -9.569 -11.757 9.053 1.00 0.14 H ATOM 37 N LEU 3 -10.517 -9.933 14.323 1.00 -0.42 N ATOM 38 H LEU 3 -11.518 -9.936 14.257 1.00 0.27 H ATOM 39 CA LEU 3 -9.780 -9.045 13.427 1.00 -0.05 C ATOM 40 HA LEU 3 -9.186 -9.653 12.743 1.00 0.09 H ATOM 41 C LEU 3 -8.827 -8.109 14.164 1.00 0.60 C ATOM 42 O LEU 3 -7.781 -7.736 13.650 1.00 -0.57 O ATOM 43 CB LEU 3 -10.802 -8.236 12.622 1.00 -0.11 C ATOM 44 1HB LEU 3 -11.530 -8.935 12.210 1.00 0.05 H ATOM 45 2HB LEU 3 -11.327 -7.582 13.318 1.00 0.05 H ATOM 46 CG LEU 3 -10.289 -7.368 11.463 1.00 0.35 C ATOM 47 HG LEU 3 -9.536 -6.685 11.847 1.00 -0.04 H ATOM 48 CD1 LEU 3 -9.669 -8.204 10.347 1.00 -0.41 C ATOM 49 1HD1 LEU 3 -8.800 -8.740 10.724 1.00 0.10 H ATOM 50 2HD1 LEU 3 -10.394 -8.925 9.963 1.00 0.10 H ATOM 51 3HD1 LEU 3 -9.346 -7.555 9.534 1.00 0.10 H ATOM 52 CD2 LEU 3 -11.436 -6.536 10.899 1.00 -0.41 C ATOM 53 1HD2 LEU 3 -12.216 -7.184 10.496 1.00 0.10 H ATOM 54 2HD2 LEU 3 -11.856 -5.901 11.679 1.00 0.10 H ATOM 55 3HD2 LEU 3 -11.063 -5.894 10.100 1.00 0.10 H ATOM 56 N LEU 4 -9.145 -7.792 15.411 1.00 -0.42 N ATOM 57 H LEU 4 -9.975 -8.187 15.827 1.00 0.27 H ATOM 58 CA LEU 4 -8.303 -6.912 16.218 1.00 -0.05 C ATOM 59 HA LEU 4 -8.158 -5.973 15.681 1.00 0.09 H ATOM 60 C LEU 4 -6.918 -7.500 16.482 1.00 0.60 C ATOM 61 O LEU 4 -5.971 -6.756 16.695 1.00 -0.57 O ATOM 62 CB LEU 4 -8.987 -6.619 17.557 1.00 -0.11 C ATOM 63 1HB LEU 4 -9.111 -7.568 18.079 1.00 0.05 H ATOM 64 2HB LEU 4 -8.310 -6.002 18.147 1.00 0.05 H ATOM 65 CG LEU 4 -10.352 -5.913 17.519 1.00 0.35 C ATOM 66 HG LEU 4 -11.035 -6.501 16.907 1.00 -0.04 H ATOM 67 CD1 LEU 4 -10.926 -5.845 18.932 1.00 -0.41 C ATOM 68 1HD1 LEU 4 -11.910 -5.374 18.910 1.00 0.10 H ATOM 69 2HD1 LEU 4 -11.017 -6.848 19.348 1.00 0.10 H ATOM 70 3HD1 LEU 4 -10.272 -5.251 19.575 1.00 0.10 H ATOM 71 CD2 LEU 4 -10.271 -4.506 16.930 1.00 -0.41 C ATOM 72 1HD2 LEU 4 -9.951 -4.550 15.889 1.00 0.10 H ATOM 73 2HD2 LEU 4 -11.250 -4.027 16.966 1.00 0.10 H ATOM 74 3HD2 LEU 4 -9.559 -3.898 17.492 1.00 0.10 H ATOM 75 N ALA 5 -6.767 -8.817 16.410 1.00 -0.42 N ATOM 76 H ALA 5 -7.559 -9.413 16.192 1.00 0.27 H ATOM 77 CA ALA 5 -5.461 -9.439 16.611 1.00 0.03 C ATOM 78 HA ALA 5 -5.064 -9.123 17.576 1.00 0.08 H ATOM 79 C ALA 5 -4.469 -9.003 15.525 1.00 0.60 C ATOM 80 O ALA 5 -3.264 -8.899 15.777 1.00 -0.57 O ATOM 81 CB ALA 5 -5.613 -10.965 16.616 1.00 -0.18 C ATOM 82 1HB ALA 5 -4.642 -11.430 16.792 1.00 0.06 H ATOM 83 2HB ALA 5 -6.297 -11.266 17.410 1.00 0.06 H ATOM 84 3HB ALA 5 -6.006 -11.308 15.657 1.00 0.06 H ATOM 85 N ILE 6 -4.979 -8.739 14.328 1.00 -0.42 N ATOM 86 H ILE 6 -5.976 -8.843 14.180 1.00 0.27 H ATOM 87 CA ILE 6 -4.146 -8.320 13.198 1.00 -0.06 C ATOM 88 HA ILE 6 -3.107 -8.407 13.497 1.00 0.09 H ATOM 89 C ILE 6 -4.342 -6.858 12.797 1.00 0.60 C ATOM 90 O ILE 6 -3.547 -6.334 12.023 1.00 -0.57 O ATOM 91 CB ILE 6 -4.320 -9.267 11.973 1.00 0.13 C ATOM 92 HB ILE 6 -3.618 -8.946 11.203 1.00 0.02 H ATOM 93 CG1 ILE 6 -5.744 -9.191 11.390 1.00 -0.04 C ATOM 94 1HG1 ILE 6 -6.441 -9.651 12.091 1.00 0.02 H ATOM 95 2HG1 ILE 6 -6.019 -8.147 11.277 1.00 0.02 H ATOM 96 CG2 ILE 6 -3.957 -10.721 12.379 1.00 -0.32 C ATOM 97 1HG2 ILE 6 -3.905 -11.353 11.491 1.00 0.09 H ATOM 98 2HG2 ILE 6 -2.984 -10.740 12.868 1.00 0.09 H ATOM 99 3HG2 ILE 6 -4.707 -11.131 13.057 1.00 0.09 H ATOM 100 CD1 ILE 6 -5.917 -9.863 10.021 1.00 -0.07 C ATOM 101 1HD1 ILE 6 -6.930 -9.691 9.658 1.00 0.02 H ATOM 102 2HD1 ILE 6 -5.209 -9.441 9.306 1.00 0.02 H ATOM 103 3HD1 ILE 6 -5.754 -10.938 10.102 1.00 0.02 H ATOM 104 N ARG 7 -5.359 -6.190 13.334 1.00 -0.35 N ATOM 105 H ARG 7 -6.016 -6.690 13.924 1.00 0.28 H ATOM 106 CA ARG 7 -5.608 -4.762 13.070 1.00 -0.26 C ATOM 107 HA ARG 7 -4.800 -4.391 12.446 1.00 0.16 H ATOM 108 C ARG 7 -5.573 -3.881 14.316 1.00 0.73 C ATOM 109 O ARG 7 -6.202 -2.836 14.383 1.00 -0.59 O ATOM 110 CB ARG 7 -6.925 -4.539 12.305 1.00 -0.00 C ATOM 111 1HB ARG 7 -7.752 -4.873 12.930 1.00 0.03 H ATOM 112 2HB ARG 7 -7.041 -3.466 12.149 1.00 0.03 H ATOM 113 CG ARG 7 -7.062 -5.206 10.923 1.00 0.04 C ATOM 114 1HG ARG 7 -7.174 -6.279 11.058 1.00 0.03 H ATOM 115 2HG ARG 7 -7.978 -4.830 10.467 1.00 0.03 H ATOM 116 CD ARG 7 -5.899 -4.963 9.942 1.00 0.05 C ATOM 117 1HD ARG 7 -5.048 -5.550 10.277 1.00 0.07 H ATOM 118 2HD ARG 7 -6.185 -5.335 8.958 1.00 0.07 H ATOM 119 NE ARG 7 -5.493 -3.549 9.831 1.00 -0.53 N ATOM 120 HE ARG 7 -6.208 -2.894 9.570 1.00 0.35 H ATOM 121 CZ ARG 7 -4.288 -3.054 10.101 1.00 0.81 C ATOM 122 NH1 ARG 7 -4.115 -1.766 10.090 1.00 -0.86 N ATOM 123 1HH1 ARG 7 -4.835 -1.143 9.791 1.00 0.32 H ATOM 124 2HH1 ARG 7 -3.244 -1.402 10.471 1.00 0.32 H ATOM 125 NH2 ARG 7 -3.248 -3.779 10.412 1.00 -0.86 N ATOM 126 1HH2 ARG 7 -3.322 -4.781 10.499 1.00 0.32 H ATOM 127 2HH2 ARG 7 -2.367 -3.306 10.633 1.00 0.32 H ATOM 128 N ARG 8 -4.754 -4.279 15.275 1.00 -0.35 N ATOM 129 H ARG 8 -4.456 -5.242 15.290 1.00 0.28 H ATOM 130 CA ARG 8 -4.160 -3.354 16.251 1.00 -0.26 C ATOM 131 HA ARG 8 -4.615 -2.365 16.170 1.00 0.16 H ATOM 132 C ARG 8 -2.698 -3.238 15.842 1.00 0.73 C ATOM 133 O ARG 8 -1.787 -3.417 16.645 1.00 -0.59 O ATOM 134 CB ARG 8 -4.307 -3.874 17.682 1.00 -0.00 C ATOM 135 1HB ARG 8 -3.951 -4.904 17.718 1.00 0.03 H ATOM 136 2HB ARG 8 -3.677 -3.266 18.330 1.00 0.03 H ATOM 137 CG ARG 8 -5.735 -3.814 18.215 1.00 0.04 C ATOM 138 1HG ARG 8 -6.049 -2.773 18.283 1.00 0.03 H ATOM 139 2HG ARG 8 -6.404 -4.338 17.535 1.00 0.03 H ATOM 140 CD ARG 8 -5.817 -4.459 19.592 1.00 0.05 C ATOM 141 1HD ARG 8 -6.861 -4.483 19.908 1.00 0.07 H ATOM 142 2HD ARG 8 -5.446 -5.483 19.520 1.00 0.07 H ATOM 143 NE ARG 8 -5.020 -3.718 20.584 1.00 -0.53 N ATOM 144 HE ARG 8 -4.586 -2.871 20.255 1.00 0.35 H ATOM 145 CZ ARG 8 -4.810 -4.064 21.847 1.00 0.81 C ATOM 146 NH1 ARG 8 -4.065 -3.293 22.591 1.00 -0.86 N ATOM 147 1HH1 ARG 8 -3.654 -2.459 22.205 1.00 0.32 H ATOM 148 2HH1 ARG 8 -3.889 -3.536 23.551 1.00 0.32 H ATOM 149 NH2 ARG 8 -5.305 -5.145 22.394 1.00 -0.86 N ATOM 150 1HH2 ARG 8 -5.871 -5.764 21.838 1.00 0.32 H ATOM 151 2HH2 ARG 8 -5.117 -5.362 23.357 1.00 0.32 H ATOM 152 N ARG 9 -2.528 -3.064 14.540 1.00 -0.35 N ATOM 153 H ARG 9 -3.334 -2.818 13.974 1.00 0.28 H ATOM 154 CA ARG 9 -1.264 -3.058 13.810 1.00 -0.26 C ATOM 155 HA ARG 9 -0.469 -2.586 14.387 1.00 0.16 H ATOM 156 C ARG 9 -1.694 -2.200 12.631 1.00 0.73 C ATOM 157 O ARG 9 -1.069 -2.206 11.556 1.00 -0.59 O ATOM 158 OXT ARG 9 -2.838 -1.711 12.751 1.00 -0.59 O ATOM 159 CB ARG 9 -0.862 -4.447 13.290 1.00 -0.00 C ATOM 160 1HB ARG 9 -1.550 -4.714 12.491 1.00 0.03 H ATOM 161 2HB ARG 9 0.136 -4.374 12.857 1.00 0.03 H ATOM 162 CG ARG 9 -0.884 -5.580 14.301 1.00 0.04 C ATOM 163 1HG ARG 9 -0.283 -5.317 15.172 1.00 0.03 H ATOM 164 2HG ARG 9 -1.914 -5.754 14.612 1.00 0.03 H ATOM 165 CD ARG 9 -0.344 -6.850 13.677 1.00 0.05 C ATOM 166 1HD ARG 9 -0.784 -6.970 12.687 1.00 0.07 H ATOM 167 2HD ARG 9 0.738 -6.761 13.577 1.00 0.07 H ATOM 168 NE ARG 9 -0.682 -8.031 14.483 1.00 -0.53 N ATOM 169 HE ARG 9 -1.357 -7.894 15.226 1.00 0.35 H ATOM 170 CZ ARG 9 -0.234 -9.263 14.305 1.00 0.81 C ATOM 171 NH1 ARG 9 -0.745 -10.212 15.033 1.00 -0.86 N ATOM 172 1HH1 ARG 9 -1.518 -9.988 15.654 1.00 0.32 H ATOM 173 2HH1 ARG 9 -0.397 -11.151 14.975 1.00 0.32 H ATOM 174 NH2 ARG 9 0.683 -9.583 13.429 1.00 -0.86 N ATOM 175 1HH2 ARG 9 1.086 -8.862 12.856 1.00 0.32 H ATOM 176 2HH2 ARG 9 0.982 -10.536 13.332 1.00 0.32 H TER 177 ARG 9 END
SEQUENCE	AWLLAIRRR
HELICITY	66.70	INSTAB. INDEX	149.89	FLEXIBILITY	8.90
a HYD. MOM.	21.28	b HYD. MOM.	4.56	c HYD. MOM	1.67
a MEAN HYD. MOM.	2.36	b MEAN HYD. MOM.	0.51	c MEAN HYD. MOM.	0.19
CHARGE pH5	3.00	CHARGE pH7	3.00	CHARGE pH9	2.83
Δ CHARGE pH5-pH9	0.17	ISOELECTRIC POINT	12.30	BOMAN INDEX	2.67
ΔG	0,72	CPP	-0,18	MLP	-1,16
MOLECULAR VOLUME		POLARITY
MIC E. coli	2	MIC P. aeruginosa	3	MIC S. typhimurium
MIC S. aureus	2	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	Synthesis and characterization of bactericidal oligopeptides designed on the basis of an insect anti-bacterial peptide