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ID	105	NAME	Antifungal lectin PVAP   Blast NCBI-PROT
LENGTH	10	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\SNDIYFNFQR.pdb REMARK YASARA Written on: Wed May 14 14:54:39 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 175 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 10 SER ASN ASP ILE TYR PHE ASN PHE GLN ARG ATOM 1 N SER 1 -15.888 -8.572 13.832 1.00 -0.42 N ATOM 2 1H SER 1 -15.059 -9.095 13.571 1.00 -0.42 H ATOM 3 2H SER 1 -16.707 -9.137 13.664 1.00 -0.42 H ATOM 4 3H SER 1 -15.927 -7.731 13.275 1.00 0.27 H ATOM 5 CA SER 1 -15.812 -8.214 15.273 1.00 -0.03 C ATOM 6 HA SER 1 -16.701 -7.643 15.534 1.00 0.08 H ATOM 7 C SER 1 -14.590 -7.344 15.528 1.00 0.60 C ATOM 8 O SER 1 -14.269 -6.506 14.692 1.00 -0.57 O ATOM 9 CB SER 1 -15.801 -9.497 16.103 1.00 0.21 C ATOM 10 1HB SER 1 -14.894 -10.064 15.897 1.00 0.04 H ATOM 11 2HB SER 1 -15.842 -9.250 17.165 1.00 0.04 H ATOM 12 OG SER 1 -16.931 -10.279 15.760 1.00 -0.65 O ATOM 13 HG SER 1 -16.878 -11.124 16.222 1.00 0.43 H ATOM 14 N ASN 2 -13.899 -7.494 16.653 1.00 -0.42 N ATOM 15 H ASN 2 -14.170 -8.200 17.319 1.00 0.27 H ATOM 16 CA ASN 2 -12.746 -6.653 17.004 1.00 0.01 C ATOM 17 HA ASN 2 -12.904 -5.644 16.620 1.00 0.10 H ATOM 18 C ASN 2 -11.482 -7.227 16.358 1.00 0.60 C ATOM 19 O ASN 2 -10.468 -7.450 17.006 1.00 -0.57 O ATOM 20 CB ASN 2 -12.571 -6.590 18.532 1.00 -0.20 C ATOM 21 1HB ASN 2 -12.462 -7.598 18.927 1.00 0.08 H ATOM 22 2HB ASN 2 -11.666 -6.031 18.761 1.00 0.08 H ATOM 23 CG ASN 2 -13.727 -5.917 19.234 1.00 0.71 C ATOM 24 OD1 ASN 2 -14.874 -6.315 19.101 1.00 -0.59 O ATOM 25 ND2 ASN 2 -13.435 -4.900 19.996 1.00 -0.92 N ATOM 26 1HD2 ASN 2 -14.187 -4.434 20.478 1.00 0.42 H ATOM 27 2HD2 ASN 2 -12.481 -4.600 20.105 1.00 0.42 H ATOM 28 N ASP 3 -11.591 -7.572 15.087 1.00 -0.52 N ATOM 29 H ASP 3 -12.356 -7.183 14.541 1.00 0.29 H ATOM 30 CA ASP 3 -10.786 -8.635 14.485 1.00 0.04 C ATOM 31 HA ASP 3 -10.906 -9.537 15.086 1.00 0.09 H ATOM 32 C ASP 3 -9.301 -8.318 14.405 1.00 0.54 C ATOM 33 O ASP 3 -8.456 -9.199 14.531 1.00 -0.58 O ATOM 34 CB ASP 3 -11.323 -8.925 13.084 1.00 -0.03 C ATOM 35 1HB ASP 3 -11.192 -8.033 12.470 1.00 -0.01 H ATOM 36 2HB ASP 3 -10.755 -9.742 12.641 1.00 -0.01 H ATOM 37 CG ASP 3 -12.795 -9.280 13.102 1.00 0.80 C ATOM 38 OD1 ASP 3 -13.254 -9.953 14.050 1.00 -0.55 O ATOM 39 OD2 ASP 3 -13.548 -8.756 12.262 1.00 -0.55 O ATOM 40 N ILE 4 -8.969 -7.042 14.275 1.00 -0.42 N ATOM 41 H ILE 4 -9.699 -6.351 14.212 1.00 0.27 H ATOM 42 CA ILE 4 -7.574 -6.603 14.204 1.00 -0.06 C ATOM 43 HA ILE 4 -7.080 -7.191 13.429 1.00 0.09 H ATOM 44 C ILE 4 -6.811 -6.858 15.510 1.00 0.60 C ATOM 45 O ILE 4 -5.587 -6.982 15.512 1.00 -0.57 O ATOM 46 CB ILE 4 -7.489 -5.102 13.788 1.00 0.13 C ATOM 47 HB ILE 4 -6.440 -4.859 13.619 1.00 0.02 H ATOM 48 CG1 ILE 4 -8.025 -4.169 14.895 1.00 -0.04 C ATOM 49 1HG1 ILE 4 -9.092 -4.350 15.025 1.00 0.02 H ATOM 50 2HG1 ILE 4 -7.524 -4.411 15.830 1.00 0.02 H ATOM 51 CG2 ILE 4 -8.260 -4.888 12.455 1.00 -0.32 C ATOM 52 1HG2 ILE 4 -7.978 -5.656 11.731 1.00 0.09 H ATOM 53 2HG2 ILE 4 -9.338 -4.927 12.611 1.00 0.09 H ATOM 54 3HG2 ILE 4 -8.003 -3.917 12.031 1.00 0.09 H ATOM 55 CD1 ILE 4 -7.817 -2.670 14.651 1.00 -0.07 C ATOM 56 1HD1 ILE 4 -6.761 -2.465 14.470 1.00 0.02 H ATOM 57 2HD1 ILE 4 -8.404 -2.338 13.794 1.00 0.02 H ATOM 58 3HD1 ILE 4 -8.139 -2.114 15.533 1.00 0.02 H ATOM 59 N TYR 5 -7.540 -7.022 16.607 1.00 -0.42 N ATOM 60 H TYR 5 -8.552 -6.975 16.548 1.00 0.27 H ATOM 61 CA TYR 5 -6.950 -7.290 17.918 1.00 -0.00 C ATOM 62 HA TYR 5 -5.997 -6.775 17.983 1.00 0.09 H ATOM 63 C TYR 5 -6.690 -8.778 18.096 1.00 0.60 C ATOM 64 O TYR 5 -6.292 -9.232 19.160 1.00 -0.57 O ATOM 65 CB TYR 5 -7.848 -6.760 19.039 1.00 -0.01 C ATOM 66 1HB TYR 5 -8.834 -7.212 18.963 1.00 0.03 H ATOM 67 2HB TYR 5 -7.415 -7.044 19.998 1.00 0.03 H ATOM 68 CG TYR 5 -7.976 -5.251 19.012 1.00 -0.00 C ATOM 69 CD1 TYR 5 -9.047 -4.620 18.344 1.00 -0.19 C ATOM 70 HD1 TYR 5 -9.798 -5.216 17.853 1.00 0.17 H ATOM 71 CD2 TYR 5 -7.012 -4.441 19.646 1.00 -0.19 C ATOM 72 HD2 TYR 5 -6.191 -4.904 20.180 1.00 0.17 H ATOM 73 CE1 TYR 5 -9.142 -3.204 18.294 1.00 -0.23 C ATOM 74 HE1 TYR 5 -9.959 -2.726 17.776 1.00 0.17 H ATOM 75 CE2 TYR 5 -7.098 -3.023 19.590 1.00 -0.23 C ATOM 76 HE2 TYR 5 -6.350 -2.414 20.075 1.00 0.17 H ATOM 77 CZ TYR 5 -8.162 -2.422 18.910 1.00 0.32 C ATOM 78 OH TYR 5 -8.253 -1.056 18.837 1.00 -0.56 O ATOM 79 HH TYR 5 -7.540 -0.611 19.298 1.00 0.40 H ATOM 80 N PHE 6 -6.900 -9.534 17.030 1.00 -0.42 N ATOM 81 H PHE 6 -7.308 -9.116 16.204 1.00 0.27 H ATOM 82 CA PHE 6 -6.541 -10.946 16.990 1.00 -0.00 C ATOM 83 HA PHE 6 -5.989 -11.211 17.890 1.00 0.10 H ATOM 84 C PHE 6 -5.639 -11.185 15.788 1.00 0.60 C ATOM 85 O PHE 6 -4.554 -11.719 15.925 1.00 -0.57 O ATOM 86 CB PHE 6 -7.804 -11.810 16.903 1.00 -0.03 C ATOM 87 1HB PHE 6 -8.334 -11.573 15.981 1.00 0.03 H ATOM 88 2HB PHE 6 -7.506 -12.858 16.868 1.00 0.03 H ATOM 89 CG PHE 6 -8.748 -11.611 18.058 1.00 0.01 C ATOM 90 CD1 PHE 6 -8.665 -12.434 19.193 1.00 -0.13 C ATOM 91 HD1 PHE 6 -7.950 -13.244 19.217 1.00 0.13 H ATOM 92 CD2 PHE 6 -9.715 -10.589 18.023 1.00 -0.13 C ATOM 93 HD2 PHE 6 -9.800 -9.961 17.148 1.00 0.13 H ATOM 94 CE1 PHE 6 -9.519 -12.225 20.306 1.00 -0.17 C ATOM 95 HE1 PHE 6 -9.451 -12.868 21.171 1.00 0.14 H ATOM 96 CE2 PHE 6 -10.570 -10.360 19.126 1.00 -0.17 C ATOM 97 HE2 PHE 6 -11.297 -9.564 19.089 1.00 0.14 H ATOM 98 CZ PHE 6 -10.470 -11.178 20.274 1.00 -0.11 C ATOM 99 HZ PHE 6 -11.123 -11.012 21.118 1.00 0.13 H ATOM 100 N ASN 7 -6.059 -10.717 14.621 1.00 -0.42 N ATOM 101 H ASN 7 -6.944 -10.219 14.577 1.00 0.27 H ATOM 102 CA ASN 7 -5.352 -10.956 13.361 1.00 0.01 C ATOM 103 HA ASN 7 -5.333 -12.032 13.193 1.00 0.10 H ATOM 104 C ASN 7 -3.903 -10.468 13.328 1.00 0.60 C ATOM 105 O ASN 7 -3.083 -11.040 12.624 1.00 -0.57 O ATOM 106 CB ASN 7 -6.154 -10.278 12.239 1.00 -0.20 C ATOM 107 1HB ASN 7 -7.201 -10.562 12.334 1.00 0.08 H ATOM 108 2HB ASN 7 -6.071 -9.197 12.347 1.00 0.08 H ATOM 109 CG ASN 7 -5.687 -10.649 10.841 1.00 0.71 C ATOM 110 OD1 ASN 7 -5.801 -9.851 9.932 1.00 -0.59 O ATOM 111 ND2 ASN 7 -5.223 -11.853 10.642 1.00 -0.92 N ATOM 112 1HD2 ASN 7 -4.949 -12.104 9.709 1.00 0.42 H ATOM 113 2HD2 ASN 7 -5.095 -12.489 11.409 1.00 0.42 H ATOM 114 N PHE 8 -3.587 -9.429 14.088 1.00 -0.42 N ATOM 115 H PHE 8 -4.300 -8.967 14.632 1.00 0.27 H ATOM 116 CA PHE 8 -2.222 -8.904 14.128 1.00 -0.00 C ATOM 117 HA PHE 8 -1.594 -9.465 13.436 1.00 0.10 H ATOM 118 C PHE 8 -1.595 -8.996 15.515 1.00 0.60 C ATOM 119 O PHE 8 -0.574 -8.367 15.778 1.00 -0.57 O ATOM 120 CB PHE 8 -2.251 -7.443 13.676 1.00 -0.03 C ATOM 121 1HB PHE 8 -2.741 -6.850 14.447 1.00 0.03 H ATOM 122 2HB PHE 8 -1.227 -7.087 13.562 1.00 0.03 H ATOM 123 CG PHE 8 -2.987 -7.235 12.381 1.00 0.01 C ATOM 124 CD1 PHE 8 -4.143 -6.436 12.347 1.00 -0.13 C ATOM 125 HD1 PHE 8 -4.486 -5.954 13.249 1.00 0.13 H ATOM 126 CD2 PHE 8 -2.544 -7.851 11.197 1.00 -0.13 C ATOM 127 HD2 PHE 8 -1.658 -8.471 11.208 1.00 0.13 H ATOM 128 CE1 PHE 8 -4.861 -6.253 11.140 1.00 -0.17 C ATOM 129 HE1 PHE 8 -5.740 -5.629 11.119 1.00 0.14 H ATOM 130 CE2 PHE 8 -3.257 -7.686 9.986 1.00 -0.17 C ATOM 131 HE2 PHE 8 -2.919 -8.179 9.086 1.00 0.14 H ATOM 132 CZ PHE 8 -4.419 -6.885 9.958 1.00 -0.11 C ATOM 133 HZ PHE 8 -4.971 -6.763 9.037 1.00 0.13 H ATOM 134 N GLN 9 -2.278 -9.664 16.437 1.00 -0.42 N ATOM 135 H GLN 9 -3.068 -10.238 16.159 1.00 0.27 H ATOM 136 CA GLN 9 -1.947 -9.553 17.863 1.00 -0.00 C ATOM 137 HA GLN 9 -0.916 -9.215 17.961 1.00 0.09 H ATOM 138 C GLN 9 -2.078 -10.858 18.651 1.00 0.60 C ATOM 139 O GLN 9 -2.075 -10.837 19.889 1.00 -0.57 O ATOM 140 CB GLN 9 -2.859 -8.506 18.522 1.00 -0.00 C ATOM 141 1HB GLN 9 -3.884 -8.853 18.441 1.00 0.02 H ATOM 142 2HB GLN 9 -2.595 -8.442 19.576 1.00 0.02 H ATOM 143 CG GLN 9 -2.781 -7.093 17.950 1.00 -0.06 C ATOM 144 1HG GLN 9 -1.747 -6.752 17.986 1.00 0.04 H ATOM 145 2HG GLN 9 -3.106 -7.108 16.911 1.00 0.04 H ATOM 146 CD GLN 9 -3.645 -6.105 18.701 1.00 0.69 C ATOM 147 OE1 GLN 9 -4.091 -6.346 19.815 1.00 -0.61 O ATOM 148 NE2 GLN 9 -3.912 -4.984 18.084 1.00 -0.94 N ATOM 149 1HE2 GLN 9 -4.486 -4.305 18.552 1.00 0.43 H ATOM 150 2HE2 GLN 9 -3.555 -4.825 17.157 1.00 0.43 H ATOM 151 N ARG 10 -2.253 -11.981 17.973 1.00 -0.35 N ATOM 152 H ARG 10 -2.189 -12.007 16.955 1.00 0.28 H ATOM 153 CA ARG 10 -2.467 -13.284 18.597 1.00 -0.26 C ATOM 154 HA ARG 10 -1.924 -13.375 19.535 1.00 0.16 H ATOM 155 C ARG 10 -1.870 -14.220 17.570 1.00 0.73 C ATOM 156 O ARG 10 -1.720 -15.426 17.828 1.00 -0.59 O ATOM 157 OXT ARG 10 -1.574 -13.670 16.486 1.00 -0.59 O ATOM 158 CB ARG 10 -3.961 -13.592 18.768 1.00 -0.00 C ATOM 159 1HB ARG 10 -4.531 -12.706 18.501 1.00 0.03 H ATOM 160 2HB ARG 10 -4.231 -14.380 18.065 1.00 0.03 H ATOM 161 CG ARG 10 -4.362 -14.040 20.171 1.00 0.04 C ATOM 162 1HG ARG 10 -4.916 -14.975 20.097 1.00 0.03 H ATOM 163 2HG ARG 10 -3.466 -14.213 20.768 1.00 0.03 H ATOM 164 CD ARG 10 -5.237 -13.002 20.870 1.00 0.05 C ATOM 165 1HD ARG 10 -6.133 -12.839 20.276 1.00 0.07 H ATOM 166 2HD ARG 10 -5.523 -13.381 21.851 1.00 0.07 H ATOM 167 NE ARG 10 -4.532 -11.726 21.028 1.00 -0.53 N ATOM 168 HE ARG 10 -3.581 -11.688 20.665 1.00 0.35 H ATOM 169 CZ ARG 10 -5.011 -10.603 21.538 1.00 0.81 C ATOM 170 NH1 ARG 10 -4.225 -9.568 21.562 1.00 -0.86 N ATOM 171 1HH1 ARG 10 -3.284 -9.665 21.196 1.00 0.32 H ATOM 172 2HH1 ARG 10 -4.558 -8.675 21.873 1.00 0.32 H ATOM 173 NH2 ARG 10 -6.222 -10.477 22.018 1.00 -0.86 N ATOM 174 1HH2 ARG 10 -6.844 -11.262 21.991 1.00 0.32 H ATOM 175 2HH2 ARG 10 -6.530 -9.588 22.364 1.00 0.32 H TER 176 ARG 10 END
SEQUENCE	SNDIYFNFQR
HELICITY	20.00	INSTAB. INDEX	-6.03	FLEXIBILITY	12.23
a HYD. MOM.	26.15	b HYD. MOM.	12.36	c HYD. MOM	3.12
a MEAN HYD. MOM.	2.62	b MEAN HYD. MOM.	1.24	c MEAN HYD. MOM.	0.31
CHARGE pH5	0.07	CHARGE pH7	0.00	CHARGE pH9	-0.26
Δ CHARGE pH5-pH9	0.33	ISOELECTRIC POINT	5.55	BOMAN INDEX	3.51
ΔG	3	CPP	-0,52	MLP	-4,49
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	Magnoliophyta	CLASS	Magnoliopsida	ORDER	Fabales
FAMILY	Fabaceae	GENUS	Phaseolus	SPECIES	Phaseolus vulgaris
DATE	2005
TITLE PAPER	An antifungal protein from flageolet beans