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ID	342	NAME	VESP-VB1   Blast NCBI-PROT
LENGTH	13	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\FMPIIGRLMSGSL.pdb REMARK YASARA Written on: Wed May 14 16:10:22 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 207 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 13 PHE MET PRO ILE ILE GLY ARG LEU MET SER GLY SER LEU ATOM 1 N PHE 1 -6.161 -9.111 15.256 1.00 -0.42 N ATOM 2 1H PHE 1 -5.912 -10.090 15.240 1.00 -0.42 H ATOM 3 2H PHE 1 -6.121 -8.777 16.210 1.00 -0.42 H ATOM 4 3H PHE 1 -7.102 -8.997 14.908 1.00 0.27 H ATOM 5 CA PHE 1 -5.208 -8.328 14.409 1.00 -0.00 C ATOM 6 HA PHE 1 -4.224 -8.464 14.859 1.00 0.10 H ATOM 7 C PHE 1 -5.507 -6.827 14.517 1.00 0.60 C ATOM 8 O PHE 1 -4.915 -6.178 15.360 1.00 -0.57 O ATOM 9 CB PHE 1 -5.109 -8.890 12.971 1.00 -0.03 C ATOM 10 1HB PHE 1 -4.246 -8.436 12.484 1.00 0.03 H ATOM 11 2HB PHE 1 -4.935 -9.964 13.034 1.00 0.03 H ATOM 12 CG PHE 1 -6.325 -8.651 12.103 1.00 0.01 C ATOM 13 CD1 PHE 1 -7.556 -9.272 12.380 1.00 -0.13 C ATOM 14 HD1 PHE 1 -7.629 -9.994 13.175 1.00 0.13 H ATOM 15 CD2 PHE 1 -6.241 -7.767 11.009 1.00 -0.13 C ATOM 16 HD2 PHE 1 -5.296 -7.303 10.756 1.00 0.13 H ATOM 17 CE1 PHE 1 -8.714 -8.961 11.626 1.00 -0.17 C ATOM 18 HE1 PHE 1 -9.660 -9.431 11.861 1.00 0.14 H ATOM 19 CE2 PHE 1 -7.384 -7.462 10.234 1.00 -0.17 C ATOM 20 HE2 PHE 1 -7.302 -6.791 9.390 1.00 0.14 H ATOM 21 CZ PHE 1 -8.628 -8.049 10.553 1.00 -0.11 C ATOM 22 HZ PHE 1 -9.507 -7.812 9.969 1.00 0.13 H ATOM 23 N MET 2 -6.463 -6.259 13.791 1.00 -0.42 N ATOM 24 H MET 2 -6.883 -6.753 13.014 1.00 0.27 H ATOM 25 CA MET 2 -7.040 -4.969 14.169 1.00 -0.02 C ATOM 26 HA MET 2 -6.260 -4.260 14.450 1.00 0.09 H ATOM 27 C MET 2 -7.914 -5.301 15.377 1.00 0.60 C ATOM 28 O MET 2 -8.345 -6.450 15.492 1.00 -0.57 O ATOM 29 CB MET 2 -7.888 -4.398 13.029 1.00 0.03 C ATOM 30 1HB MET 2 -8.605 -5.151 12.703 1.00 0.02 H ATOM 31 2HB MET 2 -8.440 -3.539 13.410 1.00 0.02 H ATOM 32 CG MET 2 -7.070 -3.931 11.838 1.00 0.00 C ATOM 33 1HG MET 2 -6.264 -3.292 12.202 1.00 0.04 H ATOM 34 2HG MET 2 -6.636 -4.787 11.323 1.00 0.04 H ATOM 35 SD MET 2 -8.075 -2.969 10.687 1.00 -0.27 S ATOM 36 CE MET 2 -9.051 -4.203 9.818 1.00 -0.05 C ATOM 37 1HE MET 2 -9.590 -4.825 10.530 1.00 0.07 H ATOM 38 2HE MET 2 -9.768 -3.700 9.167 1.00 0.07 H ATOM 39 3HE MET 2 -8.396 -4.823 9.207 1.00 0.07 H ATOM 40 N PRO 3 -8.205 -4.339 16.273 1.00 -0.25 N ATOM 41 CA PRO 3 -8.993 -4.726 17.453 1.00 -0.03 C ATOM 42 HA PRO 3 -8.535 -5.585 17.942 1.00 0.06 H ATOM 43 C PRO 3 -10.465 -5.051 17.207 1.00 0.59 C ATOM 44 O PRO 3 -11.122 -5.599 18.081 1.00 -0.57 O ATOM 45 CB PRO 3 -8.861 -3.499 18.359 1.00 -0.01 C ATOM 46 1HB PRO 3 -9.733 -3.392 19.005 1.00 0.03 H ATOM 47 2HB PRO 3 -7.953 -3.563 18.957 1.00 0.03 H ATOM 48 CG PRO 3 -8.754 -2.371 17.410 1.00 0.02 C ATOM 49 1HG PRO 3 -9.736 -2.131 16.999 1.00 0.02 H ATOM 50 2HG PRO 3 -8.316 -1.497 17.892 1.00 0.02 H ATOM 51 CD PRO 3 -7.841 -2.909 16.334 1.00 0.02 C ATOM 52 1HD PRO 3 -8.032 -2.405 15.386 1.00 0.04 H ATOM 53 2HD PRO 3 -6.795 -2.798 16.629 1.00 0.04 H ATOM 54 N ILE 4 -10.974 -4.783 16.010 1.00 -0.42 N ATOM 55 H ILE 4 -10.394 -4.352 15.314 1.00 0.27 H ATOM 56 CA ILE 4 -12.368 -5.069 15.649 1.00 -0.06 C ATOM 57 HA ILE 4 -13.014 -4.601 16.394 1.00 0.09 H ATOM 58 C ILE 4 -12.723 -6.560 15.641 1.00 0.60 C ATOM 59 O ILE 4 -13.881 -6.941 15.600 1.00 -0.57 O ATOM 60 CB ILE 4 -12.712 -4.444 14.266 1.00 0.13 C ATOM 61 HB ILE 4 -13.777 -4.595 14.085 1.00 0.02 H ATOM 62 CG1 ILE 4 -11.927 -5.132 13.126 1.00 -0.04 C ATOM 63 1HG1 ILE 4 -10.870 -4.897 13.233 1.00 0.02 H ATOM 64 2HG1 ILE 4 -12.044 -6.211 13.215 1.00 0.02 H ATOM 65 CG2 ILE 4 -12.435 -2.915 14.296 1.00 -0.32 C ATOM 66 1HG2 ILE 4 -12.907 -2.470 15.175 1.00 0.09 H ATOM 67 2HG2 ILE 4 -11.368 -2.701 14.311 1.00 0.09 H ATOM 68 3HG2 ILE 4 -12.873 -2.446 13.413 1.00 0.09 H ATOM 69 CD1 ILE 4 -12.369 -4.745 11.713 1.00 -0.07 C ATOM 70 1HD1 ILE 4 -11.854 -5.374 10.987 1.00 0.02 H ATOM 71 2HD1 ILE 4 -13.445 -4.897 11.605 1.00 0.02 H ATOM 72 3HD1 ILE 4 -12.128 -3.701 11.511 1.00 0.02 H ATOM 73 N ILE 5 -11.706 -7.404 15.742 1.00 -0.42 N ATOM 74 H ILE 5 -10.769 -7.032 15.750 1.00 0.27 H ATOM 75 CA ILE 5 -11.863 -8.850 15.886 1.00 -0.06 C ATOM 76 HA ILE 5 -12.588 -9.205 15.153 1.00 0.09 H ATOM 77 C ILE 5 -12.384 -9.222 17.294 1.00 0.60 C ATOM 78 O ILE 5 -12.765 -10.363 17.576 1.00 -0.57 O ATOM 79 CB ILE 5 -10.482 -9.486 15.584 1.00 0.13 C ATOM 80 HB ILE 5 -10.101 -9.019 14.675 1.00 0.02 H ATOM 81 CG1 ILE 5 -10.618 -10.992 15.317 1.00 -0.04 C ATOM 82 1HG1 ILE 5 -10.832 -11.469 16.267 1.00 0.02 H ATOM 83 2HG1 ILE 5 -11.471 -11.148 14.655 1.00 0.02 H ATOM 84 CG2 ILE 5 -9.505 -9.171 16.722 1.00 -0.32 C ATOM 85 1HG2 ILE 5 -9.470 -8.108 16.942 1.00 0.09 H ATOM 86 2HG2 ILE 5 -9.799 -9.704 17.626 1.00 0.09 H ATOM 87 3HG2 ILE 5 -8.511 -9.507 16.459 1.00 0.09 H ATOM 88 CD1 ILE 5 -9.409 -11.699 14.703 1.00 -0.07 C ATOM 89 1HD1 ILE 5 -9.620 -12.765 14.623 1.00 0.02 H ATOM 90 2HD1 ILE 5 -9.221 -11.306 13.707 1.00 0.02 H ATOM 91 3HD1 ILE 5 -8.531 -11.567 15.336 1.00 0.02 H ATOM 92 N GLY 6 -12.415 -8.245 18.190 1.00 -0.42 N ATOM 93 H GLY 6 -12.068 -7.322 17.945 1.00 0.27 H ATOM 94 CA GLY 6 -12.984 -8.422 19.515 1.00 -0.03 C ATOM 95 1HA GLY 6 -13.312 -7.448 19.879 1.00 0.07 H ATOM 96 2HA GLY 6 -13.865 -9.060 19.436 1.00 0.07 H ATOM 97 C GLY 6 -12.061 -9.018 20.556 1.00 0.60 C ATOM 98 O GLY 6 -11.679 -8.337 21.501 1.00 -0.57 O ATOM 99 N ARG 7 -11.645 -10.269 20.405 1.00 -0.35 N ATOM 100 H ARG 7 -11.881 -10.774 19.554 1.00 0.28 H ATOM 101 CA ARG 7 -10.898 -10.939 21.485 1.00 -0.26 C ATOM 102 HA ARG 7 -11.369 -10.667 22.432 1.00 0.16 H ATOM 103 C ARG 7 -9.449 -10.494 21.561 1.00 0.73 C ATOM 104 O ARG 7 -8.717 -10.899 22.452 1.00 -0.59 O ATOM 105 CB ARG 7 -10.923 -12.463 21.371 1.00 -0.00 C ATOM 106 1HB ARG 7 -10.300 -12.739 20.535 1.00 0.03 H ATOM 107 2HB ARG 7 -10.458 -12.890 22.259 1.00 0.03 H ATOM 108 CG ARG 7 -12.295 -13.103 21.200 1.00 0.04 C ATOM 109 1HG ARG 7 -12.676 -13.402 22.177 1.00 0.03 H ATOM 110 2HG ARG 7 -12.995 -12.406 20.744 1.00 0.03 H ATOM 111 CD ARG 7 -12.169 -14.317 20.297 1.00 0.05 C ATOM 112 1HD ARG 7 -11.381 -14.966 20.684 1.00 0.07 H ATOM 113 2HD ARG 7 -13.108 -14.869 20.305 1.00 0.07 H ATOM 114 NE ARG 7 -11.832 -13.904 18.923 1.00 -0.53 N ATOM 115 HE ARG 7 -10.918 -13.475 18.790 1.00 0.35 H ATOM 116 CZ ARG 7 -12.600 -14.008 17.849 1.00 0.81 C ATOM 117 NH1 ARG 7 -12.100 -13.656 16.705 1.00 -0.86 N ATOM 118 1HH1 ARG 7 -11.161 -13.284 16.675 1.00 0.32 H ATOM 119 2HH1 ARG 7 -12.650 -13.720 15.869 1.00 0.32 H ATOM 120 NH2 ARG 7 -13.830 -14.456 17.863 1.00 -0.86 N ATOM 121 1HH2 ARG 7 -14.241 -14.735 18.735 1.00 0.32 H ATOM 122 2HH2 ARG 7 -14.359 -14.499 17.010 1.00 0.32 H ATOM 123 N LEU 8 -9.022 -9.621 20.667 1.00 -0.42 N ATOM 124 H LEU 8 -9.592 -9.421 19.864 1.00 0.27 H ATOM 125 CA LEU 8 -7.744 -8.939 20.841 1.00 -0.05 C ATOM 126 HA LEU 8 -6.948 -9.680 20.938 1.00 0.09 H ATOM 127 C LEU 8 -7.787 -8.097 22.114 1.00 0.60 C ATOM 128 O LEU 8 -6.796 -7.972 22.820 1.00 -0.57 O ATOM 129 CB LEU 8 -7.446 -8.054 19.633 1.00 -0.11 C ATOM 130 1HB LEU 8 -7.540 -8.673 18.744 1.00 0.05 H ATOM 131 2HB LEU 8 -8.184 -7.254 19.579 1.00 0.05 H ATOM 132 CG LEU 8 -6.036 -7.448 19.649 1.00 0.35 C ATOM 133 HG LEU 8 -5.434 -7.982 20.382 1.00 -0.04 H ATOM 134 CD1 LEU 8 -5.394 -7.645 18.292 1.00 -0.41 C ATOM 135 1HD1 LEU 8 -5.322 -8.715 18.087 1.00 0.10 H ATOM 136 2HD1 LEU 8 -5.983 -7.140 17.529 1.00 0.10 H ATOM 137 3HD1 LEU 8 -4.384 -7.227 18.303 1.00 0.10 H ATOM 138 CD2 LEU 8 -6.038 -5.965 20.007 1.00 -0.41 C ATOM 139 1HD2 LEU 8 -6.501 -5.822 20.985 1.00 0.10 H ATOM 140 2HD2 LEU 8 -5.010 -5.605 20.067 1.00 0.10 H ATOM 141 3HD2 LEU 8 -6.575 -5.389 19.259 1.00 0.10 H ATOM 142 N MET 9 -8.955 -7.562 22.446 1.00 -0.42 N ATOM 143 H MET 9 -9.780 -7.736 21.879 1.00 0.27 H ATOM 144 CA MET 9 -9.101 -6.726 23.638 1.00 -0.02 C ATOM 145 HA MET 9 -8.308 -5.978 23.644 1.00 0.09 H ATOM 146 C MET 9 -8.983 -7.552 24.918 1.00 0.60 C ATOM 147 O MET 9 -8.651 -7.031 25.972 1.00 -0.57 O ATOM 148 CB MET 9 -10.454 -6.009 23.616 1.00 0.03 C ATOM 149 1HB MET 9 -11.244 -6.758 23.663 1.00 0.02 H ATOM 150 2HB MET 9 -10.529 -5.374 24.499 1.00 0.02 H ATOM 151 CG MET 9 -10.674 -5.152 22.373 1.00 0.00 C ATOM 152 1HG MET 9 -9.887 -4.400 22.308 1.00 0.04 H ATOM 153 2HG MET 9 -10.638 -5.784 21.486 1.00 0.04 H ATOM 154 SD MET 9 -12.278 -4.334 22.433 1.00 -0.27 S ATOM 155 CE MET 9 -12.467 -3.778 20.737 1.00 -0.05 C ATOM 156 1HE MET 9 -11.650 -3.105 20.479 1.00 0.07 H ATOM 157 2HE MET 9 -12.457 -4.638 20.067 1.00 0.07 H ATOM 158 3HE MET 9 -13.416 -3.252 20.633 1.00 0.07 H ATOM 159 N SER 10 -9.209 -8.855 24.808 1.00 -0.42 N ATOM 160 H SER 10 -9.490 -9.241 23.920 1.00 0.27 H ATOM 161 CA SER 10 -9.032 -9.790 25.918 1.00 -0.03 C ATOM 162 HA SER 10 -9.008 -9.244 26.861 1.00 0.08 H ATOM 163 C SER 10 -7.704 -10.535 25.782 1.00 0.60 C ATOM 164 O SER 10 -7.484 -11.553 26.432 1.00 -0.57 O ATOM 165 CB SER 10 -10.212 -10.765 25.968 1.00 0.21 C ATOM 166 1HB SER 10 -10.056 -11.488 26.770 1.00 0.04 H ATOM 167 2HB SER 10 -11.118 -10.198 26.180 1.00 0.04 H ATOM 168 OG SER 10 -10.390 -11.444 24.737 1.00 -0.65 O ATOM 169 HG SER 10 -9.680 -12.095 24.634 1.00 0.43 H ATOM 170 N GLY 11 -6.821 -10.037 24.924 1.00 -0.42 N ATOM 171 H GLY 11 -7.049 -9.211 24.380 1.00 0.27 H ATOM 172 CA GLY 11 -5.490 -10.606 24.773 1.00 -0.03 C ATOM 173 1HA GLY 11 -4.899 -9.934 24.152 1.00 0.07 H ATOM 174 2HA GLY 11 -5.023 -10.658 25.756 1.00 0.07 H ATOM 175 C GLY 11 -5.428 -11.991 24.161 1.00 0.60 C ATOM 176 O GLY 11 -4.488 -12.730 24.427 1.00 -0.57 O ATOM 177 N SER 12 -6.439 -12.365 23.388 1.00 -0.42 N ATOM 178 H SER 12 -7.194 -11.711 23.200 1.00 0.27 H ATOM 179 CA SER 12 -6.544 -13.723 22.853 1.00 -0.03 C ATOM 180 HA SER 12 -5.710 -14.311 23.236 1.00 0.08 H ATOM 181 C SER 12 -6.510 -13.877 21.331 1.00 0.60 C ATOM 182 O SER 12 -5.751 -14.700 20.829 1.00 -0.57 O ATOM 183 CB SER 12 -7.828 -14.348 23.399 1.00 0.21 C ATOM 184 1HB SER 12 -8.524 -14.528 22.579 1.00 0.04 H ATOM 185 2HB SER 12 -7.588 -15.298 23.877 1.00 0.04 H ATOM 186 OG SER 12 -8.431 -13.474 24.345 1.00 -0.65 O ATOM 187 HG SER 12 -7.774 -13.260 25.023 1.00 0.43 H ATOM 188 N LEU 13 -7.332 -13.126 20.600 1.00 -0.42 N ATOM 189 H LEU 13 -7.918 -12.447 21.063 1.00 0.27 H ATOM 190 CA LEU 13 -7.423 -13.253 19.132 1.00 -0.05 C ATOM 191 HA LEU 13 -6.410 -13.344 18.741 1.00 0.09 H ATOM 192 C LEU 13 -8.069 -12.060 18.432 1.00 0.60 C ATOM 193 O LEU 13 -7.343 -11.264 17.794 1.00 -0.57 O ATOM 194 OXT LEU 13 -9.317 -11.956 18.510 1.00 -0.57 O ATOM 195 CB LEU 13 -8.203 -14.533 18.773 1.00 -0.11 C ATOM 196 1HB LEU 13 -7.673 -15.376 19.217 1.00 0.05 H ATOM 197 2HB LEU 13 -9.173 -14.478 19.253 1.00 0.05 H ATOM 198 CG LEU 13 -8.428 -14.863 17.290 1.00 0.35 C ATOM 199 HG LEU 13 -9.031 -14.076 16.839 1.00 -0.04 H ATOM 200 CD1 LEU 13 -7.124 -14.972 16.513 1.00 -0.41 C ATOM 201 1HD1 LEU 13 -7.324 -15.275 15.486 1.00 0.10 H ATOM 202 2HD1 LEU 13 -6.621 -14.006 16.498 1.00 0.10 H ATOM 203 3HD1 LEU 13 -6.467 -15.706 16.985 1.00 0.10 H ATOM 204 CD2 LEU 13 -9.204 -16.170 17.187 1.00 -0.41 C ATOM 205 1HD2 LEU 13 -9.412 -16.392 16.140 1.00 0.10 H ATOM 206 2HD2 LEU 13 -8.616 -16.987 17.612 1.00 0.10 H ATOM 207 3HD2 LEU 13 -10.146 -16.092 17.725 1.00 0.10 H TER 208 LEU 13 END
SEQUENCE	FMPIIGRLMSGSL
HELICITY	61.50	INSTAB. INDEX	76.83	FLEXIBILITY	13.76
a HYD. MOM.	38.01	b HYD. MOM.	16.84	c HYD. MOM	3.33
a MEAN HYD. MOM.	2.92	b MEAN HYD. MOM.	1.30	c MEAN HYD. MOM.	0.26
CHARGE pH5	1.00	CHARGE pH7	1.00	CHARGE pH9	0.83
Δ CHARGE pH5-pH9	0.17	ISOELECTRIC POINT	9.75	BOMAN INDEX	-0.58
ΔG	-2,62	CPP	-0,28	MLP	0,39
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	Arthropoda	CLASS	Insecta	ORDER	Hymenoptera
FAMILY	Vespidae	GENUS	Vespa	SPECIES	Vespa bicolor
DATE	2008
TITLE PAPER	Antimicrobial peptides from the venoms of Vespa bicolor Fabricius