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ID	109	NAME	Trifolitoxin   Blast NCBI-PROT
LENGTH	11	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\DIGGSRQGCVA.pdb REMARK YASARA Written on: Wed May 14 15:03:43 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 144 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 11 ASP ILE GLY GLY SER ARG GLN GLY CYS VAL ALA ATOM 1 N ASP 1 -8.655 -8.307 9.532 1.00 -0.52 N ATOM 2 1H ASP 1 -8.241 -7.794 8.769 1.00 -0.52 H ATOM 3 2H ASP 1 -9.408 -7.773 9.944 1.00 -0.52 H ATOM 4 3H ASP 1 -7.950 -8.484 10.238 1.00 0.29 H ATOM 5 CA ASP 1 -9.181 -9.614 9.044 1.00 0.04 C ATOM 6 HA ASP 1 -9.876 -9.436 8.225 1.00 0.09 H ATOM 7 C ASP 1 -9.919 -10.307 10.169 1.00 0.54 C ATOM 8 O ASP 1 -10.009 -9.726 11.251 1.00 -0.58 O ATOM 9 CB ASP 1 -8.043 -10.513 8.552 1.00 -0.03 C ATOM 10 1HB ASP 1 -8.469 -11.396 8.076 1.00 -0.01 H ATOM 11 2HB ASP 1 -7.453 -9.972 7.812 1.00 -0.01 H ATOM 12 CG ASP 1 -7.144 -10.955 9.683 1.00 0.80 C ATOM 13 OD1 ASP 1 -6.955 -12.160 9.904 1.00 -0.55 O ATOM 14 OD2 ASP 1 -6.676 -10.074 10.419 1.00 -0.55 O ATOM 15 N ILE 2 -10.440 -11.504 9.899 1.00 -0.42 N ATOM 16 H ILE 2 -10.266 -11.910 8.992 1.00 0.27 H ATOM 17 CA ILE 2 -11.295 -12.289 10.804 1.00 -0.06 C ATOM 18 HA ILE 2 -11.850 -12.967 10.156 1.00 0.09 H ATOM 19 C ILE 2 -12.398 -11.447 11.469 1.00 0.60 C ATOM 20 O ILE 2 -12.800 -10.424 10.923 1.00 -0.57 O ATOM 21 CB ILE 2 -10.474 -13.240 11.755 1.00 0.13 C ATOM 22 HB ILE 2 -11.180 -13.818 12.349 1.00 0.02 H ATOM 23 CG1 ILE 2 -9.548 -12.475 12.725 1.00 -0.04 C ATOM 24 1HG1 ILE 2 -8.773 -11.974 12.146 1.00 0.02 H ATOM 25 2HG1 ILE 2 -10.136 -11.712 13.235 1.00 0.02 H ATOM 26 CG2 ILE 2 -9.674 -14.250 10.892 1.00 -0.32 C ATOM 27 1HG2 ILE 2 -10.334 -14.735 10.171 1.00 0.09 H ATOM 28 2HG2 ILE 2 -8.868 -13.748 10.356 1.00 0.09 H ATOM 29 3HG2 ILE 2 -9.243 -15.026 11.525 1.00 0.09 H ATOM 30 CD1 ILE 2 -8.857 -13.335 13.791 1.00 -0.07 C ATOM 31 1HD1 ILE 2 -8.135 -14.006 13.324 1.00 0.02 H ATOM 32 2HD1 ILE 2 -8.331 -12.686 14.490 1.00 0.02 H ATOM 33 3HD1 ILE 2 -9.598 -13.920 14.337 1.00 0.02 H ATOM 34 N GLY 3 -12.946 -11.885 12.595 1.00 -0.42 N ATOM 35 H GLY 3 -12.593 -12.718 13.036 1.00 0.27 H ATOM 36 CA GLY 3 -14.093 -11.214 13.197 1.00 -0.03 C ATOM 37 1HA GLY 3 -14.801 -10.969 12.404 1.00 0.07 H ATOM 38 2HA GLY 3 -14.584 -11.915 13.872 1.00 0.07 H ATOM 39 C GLY 3 -13.821 -9.939 13.974 1.00 0.60 C ATOM 40 O GLY 3 -14.464 -9.698 14.984 1.00 -0.57 O ATOM 41 N GLY 4 -12.838 -9.145 13.570 1.00 -0.42 N ATOM 42 H GLY 4 -12.326 -9.380 12.724 1.00 0.27 H ATOM 43 CA GLY 4 -12.525 -7.910 14.279 1.00 -0.03 C ATOM 44 1HA GLY 4 -11.915 -7.279 13.633 1.00 0.07 H ATOM 45 2HA GLY 4 -13.456 -7.383 14.490 1.00 0.07 H ATOM 46 C GLY 4 -11.797 -8.101 15.596 1.00 0.60 C ATOM 47 O GLY 4 -11.457 -7.153 16.298 1.00 -0.57 O ATOM 48 N SER 5 -11.502 -9.347 15.931 1.00 -0.42 N ATOM 49 H SER 5 -11.774 -10.102 15.323 1.00 0.27 H ATOM 50 CA SER 5 -10.833 -9.680 17.183 1.00 -0.03 C ATOM 51 HA SER 5 -11.344 -9.189 18.013 1.00 0.08 H ATOM 52 C SER 5 -9.382 -9.221 17.197 1.00 0.60 C ATOM 53 O SER 5 -8.772 -9.124 18.255 1.00 -0.57 O ATOM 54 CB SER 5 -10.906 -11.188 17.389 1.00 0.21 C ATOM 55 1HB SER 5 -10.327 -11.469 18.270 1.00 0.04 H ATOM 56 2HB SER 5 -11.948 -11.476 17.536 1.00 0.04 H ATOM 57 OG SER 5 -10.412 -11.848 16.237 1.00 -0.65 O ATOM 58 HG SER 5 -10.325 -12.784 16.445 1.00 0.43 H ATOM 59 N ARG 6 -8.845 -8.848 16.041 1.00 -0.35 N ATOM 60 H ARG 6 -9.403 -8.909 15.204 1.00 0.28 H ATOM 61 CA ARG 6 -7.486 -8.305 15.959 1.00 -0.26 C ATOM 62 HA ARG 6 -6.787 -9.012 16.405 1.00 0.16 H ATOM 63 C ARG 6 -7.364 -7.002 16.728 1.00 0.73 C ATOM 64 O ARG 6 -6.308 -6.697 17.261 1.00 -0.59 O ATOM 65 CB ARG 6 -7.086 -8.021 14.510 1.00 -0.00 C ATOM 66 1HB ARG 6 -7.783 -7.292 14.098 1.00 0.03 H ATOM 67 2HB ARG 6 -6.094 -7.569 14.515 1.00 0.03 H ATOM 68 CG ARG 6 -7.052 -9.217 13.576 1.00 0.04 C ATOM 69 1HG ARG 6 -8.044 -9.661 13.506 1.00 0.03 H ATOM 70 2HG ARG 6 -6.769 -8.849 12.593 1.00 0.03 H ATOM 71 CD ARG 6 -6.051 -10.288 13.996 1.00 0.05 C ATOM 72 1HD ARG 6 -5.091 -9.817 14.211 1.00 0.07 H ATOM 73 2HD ARG 6 -6.416 -10.792 14.892 1.00 0.07 H ATOM 74 NE ARG 6 -5.875 -11.264 12.912 1.00 -0.53 N ATOM 75 HE ARG 6 -6.281 -11.017 12.008 1.00 0.35 H ATOM 76 CZ ARG 6 -5.216 -12.411 12.970 1.00 0.81 C ATOM 77 NH1 ARG 6 -5.210 -13.174 11.916 1.00 -0.86 N ATOM 78 1HH1 ARG 6 -5.747 -12.882 11.091 1.00 0.32 H ATOM 79 2HH1 ARG 6 -4.702 -14.036 11.904 1.00 0.32 H ATOM 80 NH2 ARG 6 -4.572 -12.828 14.033 1.00 -0.86 N ATOM 81 1HH2 ARG 6 -4.554 -12.251 14.856 1.00 0.32 H ATOM 82 2HH2 ARG 6 -4.093 -13.709 14.021 1.00 0.32 H ATOM 83 N GLN 7 -8.456 -6.264 16.842 1.00 -0.42 N ATOM 84 H GLN 7 -9.315 -6.558 16.389 1.00 0.27 H ATOM 85 CA GLN 7 -8.458 -5.015 17.596 1.00 -0.00 C ATOM 86 HA GLN 7 -7.581 -4.433 17.309 1.00 0.09 H ATOM 87 C GLN 7 -8.356 -5.261 19.105 1.00 0.60 C ATOM 88 O GLN 7 -8.074 -4.342 19.857 1.00 -0.57 O ATOM 89 CB GLN 7 -9.709 -4.193 17.265 1.00 -0.00 C ATOM 90 1HB GLN 7 -10.599 -4.789 17.463 1.00 0.02 H ATOM 91 2HB GLN 7 -9.724 -3.330 17.932 1.00 0.02 H ATOM 92 CG GLN 7 -9.760 -3.663 15.824 1.00 -0.06 C ATOM 93 1HG GLN 7 -10.313 -2.724 15.831 1.00 0.04 H ATOM 94 2HG GLN 7 -8.747 -3.454 15.481 1.00 0.04 H ATOM 95 CD GLN 7 -10.438 -4.593 14.831 1.00 0.69 C ATOM 96 OE1 GLN 7 -9.852 -5.543 14.320 1.00 -0.61 O ATOM 97 NE2 GLN 7 -11.676 -4.306 14.524 1.00 -0.94 N ATOM 98 1HE2 GLN 7 -12.152 -4.886 13.858 1.00 0.43 H ATOM 99 2HE2 GLN 7 -12.138 -3.526 14.958 1.00 0.43 H ATOM 100 N GLY 8 -8.527 -6.506 19.533 1.00 -0.42 N ATOM 101 H GLY 8 -8.789 -7.236 18.881 1.00 0.27 H ATOM 102 CA GLY 8 -8.301 -6.894 20.917 1.00 -0.03 C ATOM 103 1HA GLY 8 -8.229 -6.008 21.548 1.00 0.07 H ATOM 104 2HA GLY 8 -9.139 -7.499 21.262 1.00 0.07 H ATOM 105 C GLY 8 -7.030 -7.710 21.076 1.00 0.60 C ATOM 106 O GLY 8 -6.813 -8.326 22.111 1.00 -0.57 O ATOM 107 N CYS 9 -6.199 -7.742 20.041 1.00 -0.42 N ATOM 108 H CYS 9 -6.421 -7.215 19.205 1.00 0.27 H ATOM 109 CA CYS 9 -4.946 -8.503 20.047 1.00 0.02 C ATOM 110 HA CYS 9 -4.869 -9.087 20.965 1.00 0.11 H ATOM 111 C CYS 9 -3.761 -7.542 19.985 1.00 0.60 C ATOM 112 O CYS 9 -2.665 -7.920 19.573 1.00 -0.57 O ATOM 113 CB CYS 9 -4.883 -9.450 18.842 1.00 -0.12 C ATOM 114 1HB CYS 9 -4.974 -8.854 17.935 1.00 0.11 H ATOM 115 2HB CYS 9 -3.900 -9.924 18.833 1.00 0.11 H ATOM 116 SG CYS 9 -6.142 -10.753 18.826 1.00 -0.31 S ATOM 117 HG CYS 9 -7.205 -9.939 18.944 1.00 0.19 H ATOM 118 N VAL 10 -4.013 -6.289 20.327 1.00 -0.42 N ATOM 119 H VAL 10 -4.919 -6.039 20.697 1.00 0.27 H ATOM 120 CA VAL 10 -3.025 -5.215 20.256 1.00 -0.09 C ATOM 121 HA VAL 10 -2.020 -5.631 20.197 1.00 0.10 H ATOM 122 C VAL 10 -3.159 -4.447 21.563 1.00 0.60 C ATOM 123 O VAL 10 -4.165 -4.614 22.261 1.00 -0.57 O ATOM 124 CB VAL 10 -3.261 -4.273 19.033 1.00 0.30 C ATOM 125 HB VAL 10 -2.555 -3.446 19.096 1.00 -0.03 H ATOM 126 CG1 VAL 10 -3.002 -5.017 17.713 1.00 -0.32 C ATOM 127 1HG1 VAL 10 -3.732 -5.816 17.578 1.00 0.08 H ATOM 128 2HG1 VAL 10 -3.074 -4.319 16.880 1.00 0.08 H ATOM 129 3HG1 VAL 10 -2.001 -5.448 17.729 1.00 0.08 H ATOM 130 CG2 VAL 10 -4.690 -3.696 19.014 1.00 -0.32 C ATOM 131 1HG2 VAL 10 -5.423 -4.490 18.879 1.00 0.08 H ATOM 132 2HG2 VAL 10 -4.897 -3.175 19.951 1.00 0.08 H ATOM 133 3HG2 VAL 10 -4.784 -2.982 18.196 1.00 0.08 H ATOM 134 N ALA 11 -2.164 -3.630 21.881 1.00 -0.42 N ATOM 135 H ALA 11 -1.376 -3.502 21.251 1.00 0.27 H ATOM 136 CA ALA 11 -2.117 -2.781 23.064 1.00 0.03 C ATOM 137 HA ALA 11 -3.085 -2.320 23.258 1.00 0.08 H ATOM 138 C ALA 11 -1.104 -1.729 22.615 1.00 0.60 C ATOM 139 O ALA 11 -0.913 -0.694 23.279 1.00 -0.57 O ATOM 140 OXT ALA 11 -0.494 -2.022 21.556 1.00 -0.57 O ATOM 141 CB ALA 11 -1.612 -3.567 24.288 1.00 -0.18 C ATOM 142 1HB ALA 11 -0.644 -4.014 24.061 1.00 0.06 H ATOM 143 2HB ALA 11 -1.502 -2.882 25.129 1.00 0.06 H ATOM 144 3HB ALA 11 -2.329 -4.347 24.541 1.00 0.06 H TER 145 ALA 11 END
SEQUENCE	DIGGSRQGCVA
HELICITY	0.00	INSTAB. INDEX	48.47	FLEXIBILITY	19.74
a HYD. MOM.	10.96	b HYD. MOM.	6.33	c HYD. MOM	0.50
a MEAN HYD. MOM.	1.00	b MEAN HYD. MOM.	0.58	c MEAN HYD. MOM.	0.05
CHARGE pH5	0.07	CHARGE pH7	-0.05	CHARGE pH9	-0.99
Δ CHARGE pH5-pH9	1.06	ISOELECTRIC POINT	5.83	BOMAN INDEX	1.61
ΔG	9	CPP	-0,47	MLP	-6,84
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	Proteobacteria	CLASS	Alphaproteobacteria	ORDER	Rhizobiales
FAMILY	Rhizobiaceae	GENUS	Rhizobium	SPECIES	Rhizobium leguminosarum bv. Trifolii T24
DATE	1993
TITLE PAPER	DNA sequence and mutational analysis of genes involved in the production and resistance of the antibiotic peptide trifolitoxin