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ID	76	NAME	Jellein-2   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\TPFKISIHL.pdb REMARK YASARA Written on: Wed May 14 14:48:41 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 159 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 9 THR PRO PHE LYS ILE SER ILE HIS LEU ATOM 1 N THR 1 -3.899 -10.904 17.871 1.00 -0.42 N ATOM 2 1H THR 1 -3.546 -11.797 18.185 1.00 -0.42 H ATOM 3 2H THR 1 -4.784 -10.712 18.318 1.00 -0.42 H ATOM 4 3H THR 1 -4.031 -10.930 16.869 1.00 0.27 H ATOM 5 CA THR 1 -2.925 -9.832 18.207 1.00 -0.04 C ATOM 6 HA THR 1 -2.771 -9.804 19.284 1.00 0.10 H ATOM 7 C THR 1 -3.468 -8.494 17.738 1.00 0.60 C ATOM 8 O THR 1 -4.317 -8.483 16.842 1.00 -0.57 O ATOM 9 CB THR 1 -1.584 -10.104 17.497 1.00 0.37 C ATOM 10 HB THR 1 -0.926 -9.249 17.633 1.00 0.00 H ATOM 11 OG1 THR 1 -1.830 -10.302 16.105 1.00 -0.68 O ATOM 12 HG1 THR 1 -1.011 -10.609 15.695 1.00 0.41 H ATOM 13 CG2 THR 1 -0.890 -11.349 18.023 1.00 -0.24 C ATOM 14 1HG2 THR 1 -0.760 -11.286 19.106 1.00 0.06 H ATOM 15 2HG2 THR 1 -1.451 -12.250 17.771 1.00 0.06 H ATOM 16 3HG2 THR 1 0.101 -11.424 17.569 1.00 0.06 H ATOM 17 N PRO 2 -3.020 -7.359 18.318 1.00 -0.25 N ATOM 18 CA PRO 2 -3.620 -6.083 17.892 1.00 -0.03 C ATOM 19 HA PRO 2 -4.681 -6.069 18.145 1.00 0.06 H ATOM 20 C PRO 2 -3.456 -5.750 16.414 1.00 0.59 C ATOM 21 O PRO 2 -4.312 -5.125 15.812 1.00 -0.57 O ATOM 22 CB PRO 2 -2.868 -5.045 18.733 1.00 -0.01 C ATOM 23 1HB PRO 2 -2.013 -4.659 18.178 1.00 0.03 H ATOM 24 2HB PRO 2 -3.532 -4.230 19.024 1.00 0.03 H ATOM 25 CG PRO 2 -2.412 -5.793 19.921 1.00 0.02 C ATOM 26 1HG PRO 2 -1.568 -5.293 20.398 1.00 0.02 H ATOM 27 2HG PRO 2 -3.237 -5.911 20.624 1.00 0.02 H ATOM 28 CD PRO 2 -2.009 -7.128 19.370 1.00 0.02 C ATOM 29 1HD PRO 2 -1.009 -7.077 18.934 1.00 0.04 H ATOM 30 2HD PRO 2 -2.057 -7.887 20.151 1.00 0.04 H ATOM 31 N PHE 3 -2.393 -6.244 15.797 1.00 -0.42 N ATOM 32 H PHE 3 -1.714 -6.775 16.321 1.00 0.27 H ATOM 33 CA PHE 3 -2.108 -5.981 14.386 1.00 -0.00 C ATOM 34 HA PHE 3 -2.042 -4.899 14.258 1.00 0.10 H ATOM 35 C PHE 3 -3.157 -6.503 13.400 1.00 0.60 C ATOM 36 O PHE 3 -3.114 -6.188 12.212 1.00 -0.57 O ATOM 37 CB PHE 3 -0.746 -6.594 14.056 1.00 -0.03 C ATOM 38 1HB PHE 3 -0.892 -7.639 13.786 1.00 0.03 H ATOM 39 2HB PHE 3 -0.321 -6.073 13.197 1.00 0.03 H ATOM 40 CG PHE 3 0.222 -6.541 15.209 1.00 0.01 C ATOM 41 CD1 PHE 3 0.642 -7.730 15.833 1.00 -0.13 C ATOM 42 HD1 PHE 3 0.330 -8.685 15.436 1.00 0.13 H ATOM 43 CD2 PHE 3 0.686 -5.308 15.705 1.00 -0.13 C ATOM 44 HD2 PHE 3 0.398 -4.385 15.220 1.00 0.13 H ATOM 45 CE1 PHE 3 1.479 -7.695 16.975 1.00 -0.17 C ATOM 46 HE1 PHE 3 1.800 -8.614 17.445 1.00 0.14 H ATOM 47 CE2 PHE 3 1.519 -5.256 16.850 1.00 -0.17 C ATOM 48 HE2 PHE 3 1.863 -4.303 17.227 1.00 0.14 H ATOM 49 CZ PHE 3 1.911 -6.453 17.489 1.00 -0.11 C ATOM 50 HZ PHE 3 2.553 -6.417 18.359 1.00 0.13 H ATOM 51 N LYS 4 -4.091 -7.318 13.878 1.00 -0.35 N ATOM 52 H LYS 4 -4.048 -7.590 14.853 1.00 0.28 H ATOM 53 CA LYS 4 -5.204 -7.816 13.064 1.00 -0.24 C ATOM 54 HA LYS 4 -5.212 -7.284 12.115 1.00 0.14 H ATOM 55 C LYS 4 -6.557 -7.538 13.715 1.00 0.73 C ATOM 56 O LYS 4 -7.569 -8.100 13.295 1.00 -0.59 O ATOM 57 CB LYS 4 -5.023 -9.315 12.775 1.00 -0.01 C ATOM 58 1HB LYS 4 -4.942 -9.829 13.733 1.00 0.04 H ATOM 59 2HB LYS 4 -5.910 -9.694 12.268 1.00 0.04 H ATOM 60 CG LYS 4 -3.791 -9.689 11.923 1.00 0.02 C ATOM 61 1HG LYS 4 -2.971 -9.003 12.127 1.00 0.01 H ATOM 62 2HG LYS 4 -3.470 -10.682 12.238 1.00 0.01 H ATOM 63 CD LYS 4 -4.044 -9.756 10.400 1.00 -0.05 C ATOM 64 1HD LYS 4 -3.204 -10.282 9.945 1.00 0.06 H ATOM 65 2HD LYS 4 -4.936 -10.360 10.229 1.00 0.06 H ATOM 66 CE LYS 4 -4.219 -8.415 9.660 1.00 -0.01 C ATOM 67 1HE LYS 4 -4.474 -8.637 8.621 1.00 0.11 H ATOM 68 2HE LYS 4 -5.059 -7.873 10.096 1.00 0.11 H ATOM 69 NZ LYS 4 -3.000 -7.530 9.673 1.00 -0.38 N ATOM 70 1HZ LYS 4 -3.143 -6.738 9.061 1.00 0.17 H ATOM 71 2HZ LYS 4 -2.840 -7.177 10.613 1.00 0.17 H ATOM 72 3HZ LYS 4 -2.188 -8.046 9.364 1.00 0.17 H ATOM 73 N ILE 5 -6.616 -6.655 14.705 1.00 -0.42 N ATOM 74 H ILE 5 -5.780 -6.201 15.061 1.00 0.27 H ATOM 75 CA ILE 5 -7.922 -6.251 15.239 1.00 -0.06 C ATOM 76 HA ILE 5 -8.546 -7.140 15.331 1.00 0.09 H ATOM 77 C ILE 5 -8.557 -5.336 14.191 1.00 0.60 C ATOM 78 O ILE 5 -9.762 -5.288 14.039 1.00 -0.57 O ATOM 79 CB ILE 5 -7.841 -5.585 16.649 1.00 0.13 C ATOM 80 HB ILE 5 -7.121 -6.152 17.240 1.00 0.02 H ATOM 81 CG1 ILE 5 -9.212 -5.706 17.338 1.00 -0.04 C ATOM 82 1HG1 ILE 5 -9.923 -5.062 16.818 1.00 0.02 H ATOM 83 2HG1 ILE 5 -9.556 -6.735 17.236 1.00 0.02 H ATOM 84 CG2 ILE 5 -7.372 -4.106 16.595 1.00 -0.32 C ATOM 85 1HG2 ILE 5 -7.138 -3.753 17.601 1.00 0.09 H ATOM 86 2HG2 ILE 5 -6.481 -4.001 15.983 1.00 0.09 H ATOM 87 3HG2 ILE 5 -8.159 -3.472 16.179 1.00 0.09 H ATOM 88 CD1 ILE 5 -9.236 -5.349 18.831 1.00 -0.07 C ATOM 89 1HD1 ILE 5 -9.015 -4.291 18.971 1.00 0.02 H ATOM 90 2HD1 ILE 5 -10.231 -5.552 19.231 1.00 0.02 H ATOM 91 3HD1 ILE 5 -8.506 -5.951 19.372 1.00 0.02 H ATOM 92 N SER 6 -7.697 -4.722 13.388 1.00 -0.42 N ATOM 93 H SER 6 -6.710 -4.855 13.539 1.00 0.27 H ATOM 94 CA SER 6 -8.036 -3.818 12.293 1.00 -0.03 C ATOM 95 HA SER 6 -8.577 -2.960 12.689 1.00 0.08 H ATOM 96 C SER 6 -8.852 -4.380 11.130 1.00 0.60 C ATOM 97 O SER 6 -9.196 -3.653 10.214 1.00 -0.57 O ATOM 98 CB SER 6 -6.693 -3.343 11.749 1.00 0.21 C ATOM 99 1HB SER 6 -6.741 -3.239 10.664 1.00 0.04 H ATOM 100 2HB SER 6 -6.448 -2.379 12.196 1.00 0.04 H ATOM 101 OG SER 6 -5.695 -4.296 12.113 1.00 -0.65 O ATOM 102 HG SER 6 -4.837 -3.950 11.840 1.00 0.43 H ATOM 103 N ILE 7 -9.127 -5.677 11.154 1.00 -0.42 N ATOM 104 H ILE 7 -8.774 -6.230 11.916 1.00 0.27 H ATOM 105 CA ILE 7 -9.962 -6.338 10.144 1.00 -0.06 C ATOM 106 HA ILE 7 -10.399 -5.580 9.493 1.00 0.09 H ATOM 107 C ILE 7 -11.132 -7.037 10.848 1.00 0.60 C ATOM 108 O ILE 7 -11.714 -7.998 10.347 1.00 -0.57 O ATOM 109 CB ILE 7 -9.130 -7.303 9.241 1.00 0.13 C ATOM 110 HB ILE 7 -9.813 -7.772 8.532 1.00 0.02 H ATOM 111 CG1 ILE 7 -8.441 -8.405 10.068 1.00 -0.04 C ATOM 112 1HG1 ILE 7 -7.610 -7.966 10.616 1.00 0.02 H ATOM 113 2HG1 ILE 7 -9.157 -8.789 10.786 1.00 0.02 H ATOM 114 CG2 ILE 7 -8.076 -6.499 8.433 1.00 -0.32 C ATOM 115 1HG2 ILE 7 -8.574 -5.674 7.916 1.00 0.09 H ATOM 116 2HG2 ILE 7 -7.318 -6.082 9.095 1.00 0.09 H ATOM 117 3HG2 ILE 7 -7.608 -7.136 7.683 1.00 0.09 H ATOM 118 CD1 ILE 7 -7.920 -9.597 9.258 1.00 -0.07 C ATOM 119 1HD1 ILE 7 -7.500 -10.341 9.935 1.00 0.02 H ATOM 120 2HD1 ILE 7 -8.743 -10.050 8.700 1.00 0.02 H ATOM 121 3HD1 ILE 7 -7.149 -9.274 8.559 1.00 0.02 H ATOM 122 N HIS 8 -11.425 -6.574 12.057 1.00 -0.35 N ATOM 123 H HIS 8 -10.890 -5.795 12.434 1.00 0.28 H ATOM 124 CA HIS 8 -12.518 -7.085 12.890 1.00 -0.14 C ATOM 125 HA HIS 8 -13.249 -7.594 12.262 1.00 0.12 H ATOM 126 C HIS 8 -13.210 -5.900 13.557 1.00 0.73 C ATOM 127 O HIS 8 -13.685 -5.999 14.688 1.00 -0.59 O ATOM 128 CB HIS 8 -11.994 -8.057 13.953 1.00 -0.04 C ATOM 129 1HB HIS 8 -11.239 -7.556 14.558 1.00 0.08 H ATOM 130 2HB HIS 8 -12.824 -8.332 14.605 1.00 0.08 H ATOM 131 CG HIS 8 -11.434 -9.320 13.379 1.00 -0.00 C ATOM 132 ND1 HIS 8 -10.078 -9.552 13.188 1.00 -0.15 N ATOM 133 HD1 HIS 8 -9.329 -8.892 13.401 1.00 0.14 H ATOM 134 CD2 HIS 8 -12.048 -10.437 12.915 1.00 -0.11 C ATOM 135 HD2 HIS 8 -13.119 -10.599 12.895 1.00 0.23 H ATOM 136 CE1 HIS 8 -9.915 -10.750 12.643 1.00 -0.02 C ATOM 137 HE1 HIS 8 -8.963 -11.192 12.374 1.00 0.27 H ATOM 138 NE2 HIS 8 -11.092 -11.302 12.465 1.00 -0.17 N ATOM 139 HE2 HIS 8 -11.270 -12.209 12.049 1.00 0.14 H ATOM 140 N LEU 9 -13.211 -4.783 12.849 1.00 -0.42 N ATOM 141 H LEU 9 -12.859 -4.777 11.895 1.00 0.27 H ATOM 142 CA LEU 9 -13.801 -3.517 13.266 1.00 -0.05 C ATOM 143 HA LEU 9 -14.721 -3.684 13.822 1.00 0.09 H ATOM 144 C LEU 9 -14.129 -2.919 11.907 1.00 0.60 C ATOM 145 O LEU 9 -14.818 -1.890 11.802 1.00 -0.57 O ATOM 146 OXT LEU 9 -13.636 -3.557 10.943 1.00 -0.57 O ATOM 147 CB LEU 9 -12.812 -2.670 14.089 1.00 -0.11 C ATOM 148 1HB LEU 9 -13.318 -1.738 14.342 1.00 0.05 H ATOM 149 2HB LEU 9 -12.660 -3.213 15.020 1.00 0.05 H ATOM 150 CG LEU 9 -11.415 -2.306 13.554 1.00 0.35 C ATOM 151 HG LEU 9 -10.956 -3.200 13.142 1.00 -0.04 H ATOM 152 CD1 LEU 9 -11.392 -1.225 12.482 1.00 -0.41 C ATOM 153 1HD1 LEU 9 -11.899 -1.594 11.588 1.00 0.10 H ATOM 154 2HD1 LEU 9 -11.914 -0.334 12.832 1.00 0.10 H ATOM 155 3HD1 LEU 9 -10.368 -0.978 12.212 1.00 0.10 H ATOM 156 CD2 LEU 9 -10.564 -1.842 14.740 1.00 -0.41 C ATOM 157 1HD2 LEU 9 -11.017 -0.964 15.203 1.00 0.10 H ATOM 158 2HD2 LEU 9 -10.496 -2.647 15.472 1.00 0.10 H ATOM 159 3HD2 LEU 9 -9.561 -1.595 14.399 1.00 0.10 H TER 160 LEU 9 END
SEQUENCE	TPFKISIHL
HELICITY	66.70	INSTAB. INDEX	17.87	FLEXIBILITY	7.39
a HYD. MOM.	18.17	b HYD. MOM.	6.93	c HYD. MOM	1.55
a MEAN HYD. MOM.	2.02	b MEAN HYD. MOM.	0.77	c MEAN HYD. MOM.	0.17
CHARGE pH5	1.91	CHARGE pH7	1.09	CHARGE pH9	0.80
Δ CHARGE pH5-pH9	1.11	ISOELECTRIC POINT	8.44	BOMAN INDEX	-0.17
ΔG	0,78	CPP	-0,31	MLP	-2,58
MOLECULAR VOLUME		POLARITY
MIC E. coli	11	MIC P. aeruginosa	11	MIC S. typhimurium
MIC S. aureus	11	MIC M. luteus		MIC B. subtilis	22
MIC C. albicans	2	OTHER
MIC OTHER gram+	S. saprophyticus = 7.41
MIC OTHER gram-	E. cloacae ACCT 23355 = 11.11; K. pneumoniae ACCT 13883 = 11.11
PHYLUM	Arthropoda	CLASS	Insecta	ORDER	Hymenoptera
FAMILY	Apidae	GENUS	Apis	SPECIES	Apis mellifera
DATE	2004
TITLE PAPER	Jelleines: a family of antimicrobial peptides from the Royal Jelly of honeybees (Apis mellifera)