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ID	210	NAME	synthetic 19L-30R-NH2 fragment_2   Blast NCBI-PROT
LENGTH	12	DISULFIDE BRIDGE	1		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\LCAAHCLAIRRR.pdb REMARK YASARA Written on: Wed May 14 15:54:08 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 202 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 12 LEU CYS ALA ALA HIS CYS LEU ALA ILE ARG ARG ARG ATOM 1 N LEU 1 -4.635 -14.108 28.202 1.00 -0.42 N ATOM 2 1H LEU 1 -4.203 -14.405 29.065 1.00 -0.42 H ATOM 3 2H LEU 1 -4.672 -13.098 28.174 1.00 -0.42 H ATOM 4 3H LEU 1 -5.576 -14.473 28.153 1.00 0.27 H ATOM 5 CA LEU 1 -3.846 -14.616 27.039 1.00 -0.05 C ATOM 6 HA LEU 1 -2.844 -14.189 27.071 1.00 0.09 H ATOM 7 C LEU 1 -4.526 -14.209 25.744 1.00 0.60 C ATOM 8 O LEU 1 -5.744 -14.285 25.673 1.00 -0.57 O ATOM 9 CB LEU 1 -3.759 -16.147 27.112 1.00 -0.11 C ATOM 10 1HB LEU 1 -3.311 -16.415 28.069 1.00 0.05 H ATOM 11 2HB LEU 1 -4.778 -16.534 27.107 1.00 0.05 H ATOM 12 CG LEU 1 -2.982 -16.879 26.003 1.00 0.35 C ATOM 13 HG LEU 1 -3.411 -16.600 25.042 1.00 -0.04 H ATOM 14 CD1 LEU 1 -1.497 -16.515 25.984 1.00 -0.41 C ATOM 15 1HD1 LEU 1 -0.991 -17.082 25.198 1.00 0.10 H ATOM 16 2HD1 LEU 1 -1.348 -15.456 25.781 1.00 0.10 H ATOM 17 3HD1 LEU 1 -1.030 -16.770 26.940 1.00 0.10 H ATOM 18 CD2 LEU 1 -3.139 -18.382 26.165 1.00 -0.41 C ATOM 19 1HD2 LEU 1 -2.708 -18.716 27.112 1.00 0.10 H ATOM 20 2HD2 LEU 1 -4.194 -18.662 26.136 1.00 0.10 H ATOM 21 3HD2 LEU 1 -2.627 -18.900 25.350 1.00 0.10 H ATOM 22 N CYS 2 -3.785 -13.775 24.731 1.00 -0.42 N ATOM 23 H CYS 2 -2.775 -13.747 24.796 1.00 0.27 H ATOM 24 CA CYS 2 -4.381 -13.246 23.502 1.00 0.02 C ATOM 25 HA CYS 2 -5.036 -12.418 23.780 1.00 0.11 H ATOM 26 C CYS 2 -5.217 -14.232 22.682 1.00 0.60 C ATOM 27 O CYS 2 -6.073 -13.824 21.904 1.00 -0.57 O ATOM 28 CB CYS 2 -3.251 -12.693 22.636 1.00 -0.12 C ATOM 29 1HB CYS 2 -2.713 -13.521 22.171 1.00 0.11 H ATOM 30 2HB CYS 2 -3.675 -12.067 21.846 1.00 0.11 H ATOM 31 SG CYS 2 -2.090 -11.732 23.637 1.00 -0.31 S ATOM 32 HG CYS 2 -1.363 -11.243 22.620 1.00 0.19 H ATOM 33 N ALA 3 -5.018 -15.525 22.904 1.00 -0.42 N ATOM 34 H ALA 3 -4.293 -15.817 23.535 1.00 0.27 H ATOM 35 CA ALA 3 -5.819 -16.553 22.243 1.00 0.03 C ATOM 36 HA ALA 3 -5.712 -16.438 21.163 1.00 0.08 H ATOM 37 C ALA 3 -7.308 -16.406 22.584 1.00 0.60 C ATOM 38 O ALA 3 -8.165 -16.642 21.745 1.00 -0.57 O ATOM 39 CB ALA 3 -5.305 -17.942 22.643 1.00 -0.18 C ATOM 40 1HB ALA 3 -5.886 -18.704 22.119 1.00 0.06 H ATOM 41 2HB ALA 3 -4.257 -18.049 22.360 1.00 0.06 H ATOM 42 3HB ALA 3 -5.414 -18.096 23.717 1.00 0.06 H ATOM 43 N ALA 4 -7.615 -15.927 23.784 1.00 -0.42 N ATOM 44 H ALA 4 -6.880 -15.688 24.431 1.00 0.27 H ATOM 45 CA ALA 4 -9.001 -15.718 24.207 1.00 0.03 C ATOM 46 HA ALA 4 -9.581 -16.600 23.927 1.00 0.08 H ATOM 47 C ALA 4 -9.654 -14.502 23.529 1.00 0.60 C ATOM 48 O ALA 4 -10.786 -14.144 23.824 1.00 -0.57 O ATOM 49 CB ALA 4 -9.047 -15.571 25.735 1.00 -0.18 C ATOM 50 1HB ALA 4 -8.617 -16.455 26.207 1.00 0.06 H ATOM 51 2HB ALA 4 -8.499 -14.680 26.044 1.00 0.06 H ATOM 52 3HB ALA 4 -10.087 -15.475 26.056 1.00 0.06 H ATOM 53 N HIS 5 -8.926 -13.850 22.632 1.00 -0.35 N ATOM 54 H HIS 5 -7.978 -14.160 22.446 1.00 0.28 H ATOM 55 CA HIS 5 -9.431 -12.706 21.880 1.00 -0.14 C ATOM 56 HA HIS 5 -10.502 -12.603 22.056 1.00 0.12 H ATOM 57 C HIS 5 -9.209 -12.932 20.386 1.00 0.73 C ATOM 58 O HIS 5 -9.328 -12.001 19.603 1.00 -0.59 O ATOM 59 CB HIS 5 -8.723 -11.433 22.376 1.00 -0.04 C ATOM 60 1HB HIS 5 -8.330 -11.637 23.372 1.00 0.08 H ATOM 61 2HB HIS 5 -7.878 -11.208 21.729 1.00 0.08 H ATOM 62 CG HIS 5 -9.625 -10.240 22.486 1.00 -0.00 C ATOM 63 ND1 HIS 5 -9.449 -9.050 21.780 1.00 -0.15 N ATOM 64 HD1 HIS 5 -8.719 -8.830 21.102 1.00 0.14 H ATOM 65 CD2 HIS 5 -10.728 -10.026 23.250 1.00 -0.11 C ATOM 66 HD2 HIS 5 -11.160 -10.740 23.942 1.00 0.23 H ATOM 67 CE1 HIS 5 -10.409 -8.202 22.111 1.00 -0.02 C ATOM 68 HE1 HIS 5 -10.524 -7.208 21.676 1.00 0.27 H ATOM 69 NE2 HIS 5 -11.186 -8.761 23.007 1.00 -0.17 N ATOM 70 HE2 HIS 5 -11.990 -8.325 23.446 1.00 0.14 H ATOM 71 N CYS 6 -8.876 -14.150 19.971 1.00 -0.42 N ATOM 72 H CYS 6 -8.913 -14.936 20.613 1.00 0.27 H ATOM 73 CA CYS 6 -8.375 -14.396 18.611 1.00 0.02 C ATOM 74 HA CYS 6 -7.497 -13.766 18.467 1.00 0.11 H ATOM 75 C CYS 6 -9.337 -14.083 17.456 1.00 0.60 C ATOM 76 O CYS 6 -8.909 -13.833 16.326 1.00 -0.57 O ATOM 77 CB CYS 6 -7.931 -15.855 18.496 1.00 -0.12 C ATOM 78 1HB CYS 6 -7.405 -15.993 17.550 1.00 0.11 H ATOM 79 2HB CYS 6 -7.238 -16.075 19.309 1.00 0.11 H ATOM 80 SG CYS 6 -9.316 -17.020 18.578 1.00 -0.31 S ATOM 81 HG CYS 6 -8.594 -18.109 18.877 1.00 0.19 H ATOM 82 N LEU 7 -10.637 -14.096 17.715 1.00 -0.42 N ATOM 83 H LEU 7 -10.951 -14.409 18.621 1.00 0.27 H ATOM 84 CA LEU 7 -11.620 -13.682 16.713 1.00 -0.05 C ATOM 85 HA LEU 7 -11.289 -13.997 15.727 1.00 0.09 H ATOM 86 C LEU 7 -11.780 -12.163 16.717 1.00 0.60 C ATOM 87 O LEU 7 -12.027 -11.526 15.690 1.00 -0.57 O ATOM 88 CB LEU 7 -12.968 -14.347 17.020 1.00 -0.11 C ATOM 89 1HB LEU 7 -12.799 -15.422 17.092 1.00 0.05 H ATOM 90 2HB LEU 7 -13.300 -13.999 17.998 1.00 0.05 H ATOM 91 CG LEU 7 -14.120 -14.114 16.026 1.00 0.35 C ATOM 92 HG LEU 7 -14.331 -13.047 15.985 1.00 -0.04 H ATOM 93 CD1 LEU 7 -13.791 -14.590 14.608 1.00 -0.41 C ATOM 94 1HD1 LEU 7 -12.980 -13.993 14.193 1.00 0.10 H ATOM 95 2HD1 LEU 7 -13.506 -15.643 14.623 1.00 0.10 H ATOM 96 3HD1 LEU 7 -14.666 -14.470 13.968 1.00 0.10 H ATOM 97 CD2 LEU 7 -15.374 -14.821 16.524 1.00 -0.41 C ATOM 98 1HD2 LEU 7 -15.207 -15.899 16.580 1.00 0.10 H ATOM 99 2HD2 LEU 7 -15.645 -14.452 17.514 1.00 0.10 H ATOM 100 3HD2 LEU 7 -16.206 -14.629 15.844 1.00 0.10 H ATOM 101 N ALA 8 -11.654 -11.580 17.897 1.00 -0.42 N ATOM 102 H ALA 8 -11.385 -12.128 18.699 1.00 0.27 H ATOM 103 CA ALA 8 -11.884 -10.157 18.082 1.00 0.03 C ATOM 104 HA ALA 8 -12.767 -9.878 17.510 1.00 0.08 H ATOM 105 C ALA 8 -10.722 -9.301 17.569 1.00 0.60 C ATOM 106 O ALA 8 -10.989 -8.297 16.923 1.00 -0.57 O ATOM 107 CB ALA 8 -12.171 -9.879 19.549 1.00 -0.18 C ATOM 108 1HB ALA 8 -11.335 -10.213 20.159 1.00 0.06 H ATOM 109 2HB ALA 8 -12.309 -8.804 19.691 1.00 0.06 H ATOM 110 3HB ALA 8 -13.079 -10.398 19.858 1.00 0.06 H ATOM 111 N ILE 9 -9.475 -9.731 17.756 1.00 -0.42 N ATOM 112 H ILE 9 -9.332 -10.600 18.262 1.00 0.27 H ATOM 113 CA ILE 9 -8.265 -8.984 17.332 1.00 -0.06 C ATOM 114 HA ILE 9 -8.318 -7.992 17.776 1.00 0.09 H ATOM 115 C ILE 9 -8.099 -8.758 15.831 1.00 0.60 C ATOM 116 O ILE 9 -7.185 -8.093 15.373 1.00 -0.57 O ATOM 117 CB ILE 9 -6.944 -9.646 17.830 1.00 0.13 C ATOM 118 HB ILE 9 -6.108 -9.052 17.459 1.00 0.02 H ATOM 119 CG1 ILE 9 -6.805 -11.072 17.259 1.00 -0.04 C ATOM 120 1HG1 ILE 9 -7.594 -11.691 17.673 1.00 0.02 H ATOM 121 2HG1 ILE 9 -6.945 -11.033 16.179 1.00 0.02 H ATOM 122 CG2 ILE 9 -6.871 -9.599 19.365 1.00 -0.32 C ATOM 123 1HG2 ILE 9 -5.898 -9.954 19.703 1.00 0.09 H ATOM 124 2HG2 ILE 9 -6.985 -8.564 19.699 1.00 0.09 H ATOM 125 3HG2 ILE 9 -7.651 -10.210 19.797 1.00 0.09 H ATOM 126 CD1 ILE 9 -5.464 -11.765 17.525 1.00 -0.07 C ATOM 127 1HD1 ILE 9 -4.646 -11.137 17.167 1.00 0.02 H ATOM 128 2HD1 ILE 9 -5.339 -11.953 18.592 1.00 0.02 H ATOM 129 3HD1 ILE 9 -5.438 -12.716 16.993 1.00 0.02 H ATOM 130 N ARG 10 -9.050 -9.263 15.063 1.00 -0.35 N ATOM 131 H ARG 10 -9.774 -9.810 15.502 1.00 0.28 H ATOM 132 CA ARG 10 -9.132 -9.010 13.628 1.00 -0.26 C ATOM 133 HA ARG 10 -8.126 -9.004 13.202 1.00 0.16 H ATOM 134 C ARG 10 -9.741 -7.621 13.413 1.00 0.73 C ATOM 135 O ARG 10 -9.825 -7.124 12.299 1.00 -0.59 O ATOM 136 CB ARG 10 -9.957 -10.130 12.987 1.00 -0.00 C ATOM 137 1HB ARG 10 -10.986 -10.052 13.335 1.00 0.03 H ATOM 138 2HB ARG 10 -9.940 -10.016 11.902 1.00 0.03 H ATOM 139 CG ARG 10 -9.415 -11.512 13.374 1.00 0.04 C ATOM 140 1HG ARG 10 -8.361 -11.577 13.101 1.00 0.03 H ATOM 141 2HG ARG 10 -9.496 -11.633 14.453 1.00 0.03 H ATOM 142 CD ARG 10 -10.153 -12.674 12.753 1.00 0.05 C ATOM 143 1HD ARG 10 -11.228 -12.517 12.853 1.00 0.07 H ATOM 144 2HD ARG 10 -9.887 -12.755 11.698 1.00 0.07 H ATOM 145 NE ARG 10 -9.769 -13.889 13.485 1.00 -0.53 N ATOM 146 HE ARG 10 -9.197 -13.750 14.314 1.00 0.35 H ATOM 147 CZ ARG 10 -10.113 -15.136 13.203 1.00 0.81 C ATOM 148 NH1 ARG 10 -9.735 -16.074 14.024 1.00 -0.86 N ATOM 149 1HH1 ARG 10 -9.207 -15.829 14.849 1.00 0.32 H ATOM 150 2HH1 ARG 10 -9.961 -17.036 13.839 1.00 0.32 H ATOM 151 NH2 ARG 10 -10.818 -15.479 12.154 1.00 -0.86 N ATOM 152 1HH2 ARG 10 -11.108 -14.771 11.501 1.00 0.32 H ATOM 153 2HH2 ARG 10 -11.058 -16.442 11.994 1.00 0.32 H ATOM 154 N ARG 11 -10.186 -7.033 14.519 1.00 -0.35 N ATOM 155 H ARG 11 -10.134 -7.560 15.380 1.00 0.28 H ATOM 156 CA ARG 11 -10.675 -5.653 14.616 1.00 -0.26 C ATOM 157 HA ARG 11 -10.415 -5.107 13.707 1.00 0.16 H ATOM 158 C ARG 11 -10.000 -4.953 15.800 1.00 0.73 C ATOM 159 O ARG 11 -9.480 -3.859 15.626 1.00 -0.59 O ATOM 160 CB ARG 11 -12.195 -5.656 14.812 1.00 -0.00 C ATOM 161 1HB ARG 11 -12.423 -6.297 15.662 1.00 0.03 H ATOM 162 2HB ARG 11 -12.526 -4.646 15.054 1.00 0.03 H ATOM 163 CG ARG 11 -12.978 -6.141 13.590 1.00 0.04 C ATOM 164 1HG ARG 11 -13.170 -5.289 12.937 1.00 0.03 H ATOM 165 2HG ARG 11 -12.393 -6.872 13.037 1.00 0.03 H ATOM 166 CD ARG 11 -14.294 -6.796 13.975 1.00 0.05 C ATOM 167 1HD ARG 11 -14.832 -6.146 14.667 1.00 0.07 H ATOM 168 2HD ARG 11 -14.892 -6.925 13.072 1.00 0.07 H ATOM 169 NE ARG 11 -14.070 -8.117 14.589 1.00 -0.53 N ATOM 170 HE ARG 11 -13.108 -8.392 14.711 1.00 0.35 H ATOM 171 CZ ARG 11 -15.006 -8.972 14.980 1.00 0.81 C ATOM 172 NH1 ARG 11 -14.650 -10.149 15.414 1.00 -0.86 N ATOM 173 1HH1 ARG 11 -13.669 -10.416 15.435 1.00 0.32 H ATOM 174 2HH1 ARG 11 -15.348 -10.803 15.721 1.00 0.32 H ATOM 175 NH2 ARG 11 -16.287 -8.705 14.941 1.00 -0.86 N ATOM 176 1HH2 ARG 11 -16.594 -7.809 14.604 1.00 0.32 H ATOM 177 2HH2 ARG 11 -16.960 -9.389 15.238 1.00 0.32 H ATOM 178 N ARG 12 -10.034 -5.597 16.969 1.00 -0.35 N ATOM 179 H ARG 12 -10.596 -6.440 17.040 1.00 0.28 H ATOM 180 CA ARG 12 -9.304 -5.249 18.206 1.00 -0.26 C ATOM 181 HA ARG 12 -8.233 -5.351 18.027 1.00 0.16 H ATOM 182 C ARG 12 -9.688 -6.270 19.275 1.00 0.73 C ATOM 183 O ARG 12 -8.803 -6.756 20.002 1.00 -0.59 O ATOM 184 OXT ARG 12 -10.886 -6.613 19.353 1.00 -0.59 O ATOM 185 CB ARG 12 -9.576 -3.823 18.718 1.00 -0.00 C ATOM 186 1HB ARG 12 -9.016 -3.680 19.642 1.00 0.03 H ATOM 187 2HB ARG 12 -9.184 -3.118 17.987 1.00 0.03 H ATOM 188 CG ARG 12 -11.034 -3.465 18.975 1.00 0.04 C ATOM 189 1HG ARG 12 -11.626 -3.677 18.085 1.00 0.03 H ATOM 190 2HG ARG 12 -11.414 -4.051 19.811 1.00 0.03 H ATOM 191 CD ARG 12 -11.152 -1.989 19.301 1.00 0.05 C ATOM 192 1HD ARG 12 -10.522 -1.766 20.163 1.00 0.07 H ATOM 193 2HD ARG 12 -10.798 -1.413 18.445 1.00 0.07 H ATOM 194 NE ARG 12 -12.540 -1.610 19.603 1.00 -0.53 N ATOM 195 HE ARG 12 -13.207 -2.361 19.626 1.00 0.35 H ATOM 196 CZ ARG 12 -12.980 -0.384 19.851 1.00 0.81 C ATOM 197 NH1 ARG 12 -14.243 -0.215 20.121 1.00 -0.86 N ATOM 198 1HH1 ARG 12 -14.865 -1.005 20.146 1.00 0.32 H ATOM 199 2HH1 ARG 12 -14.601 0.707 20.301 1.00 0.32 H ATOM 200 NH2 ARG 12 -12.213 0.677 19.837 1.00 -0.86 N ATOM 201 1HH2 ARG 12 -11.236 0.573 19.620 1.00 0.32 H ATOM 202 2HH2 ARG 12 -12.594 1.585 20.034 1.00 0.32 H TER 203 ARG 12 END
SEQUENCE	LCAAHCLAIRRR
HELICITY	58.30	INSTAB. INDEX	113.61	FLEXIBILITY	11.24
a HYD. MOM.	4.46	b HYD. MOM.	3.69	c HYD. MOM	0.81
a MEAN HYD. MOM.	0.37	b MEAN HYD. MOM.	0.31	c MEAN HYD. MOM.	0.07
CHARGE pH5	3.91	CHARGE pH7	3.00	CHARGE pH9	1.18
Δ CHARGE pH5-pH9	2.73	ISOELECTRIC POINT	10.41	BOMAN INDEX	2.22
ΔG	6	CPP	0,13	MLP	-1,56
MOLECULAR VOLUME		POLARITY
MIC E. coli	13	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	4	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