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ID	209	NAME	synthetic 19L-30R-NH2 fragment_3   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\LCAAHCLAILRR.pdb REMARK YASARA Written on: Wed May 14 15:55:01 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 197 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 LEU ARG ARG ATOM 1 N LEU 1 -13.363 -13.599 28.079 1.00 -0.42 N ATOM 2 1H LEU 1 -13.920 -13.257 28.850 1.00 -0.42 H ATOM 3 2H LEU 1 -13.977 -13.859 27.319 1.00 -0.42 H ATOM 4 3H LEU 1 -12.840 -14.408 28.383 1.00 0.27 H ATOM 5 CA LEU 1 -12.428 -12.526 27.628 1.00 -0.05 C ATOM 6 HA LEU 1 -13.021 -11.664 27.320 1.00 0.09 H ATOM 7 C LEU 1 -11.594 -12.960 26.424 1.00 0.60 C ATOM 8 O LEU 1 -11.676 -12.325 25.380 1.00 -0.57 O ATOM 9 CB LEU 1 -11.500 -12.092 28.773 1.00 -0.11 C ATOM 10 1HB LEU 1 -12.121 -11.735 29.595 1.00 0.05 H ATOM 11 2HB LEU 1 -10.960 -12.971 29.126 1.00 0.05 H ATOM 12 CG LEU 1 -10.460 -11.001 28.446 1.00 0.35 C ATOM 13 HG LEU 1 -9.827 -11.359 27.636 1.00 -0.04 H ATOM 14 CD1 LEU 1 -11.096 -9.682 28.004 1.00 -0.41 C ATOM 15 1HD1 LEU 1 -11.777 -9.308 28.773 1.00 0.10 H ATOM 16 2HD1 LEU 1 -10.316 -8.934 27.846 1.00 0.10 H ATOM 17 3HD1 LEU 1 -11.636 -9.804 27.065 1.00 0.10 H ATOM 18 CD2 LEU 1 -9.574 -10.762 29.660 1.00 -0.41 C ATOM 19 1HD2 LEU 1 -8.805 -10.024 29.419 1.00 0.10 H ATOM 20 2HD2 LEU 1 -10.162 -10.387 30.502 1.00 0.10 H ATOM 21 3HD2 LEU 1 -9.075 -11.686 29.958 1.00 0.10 H ATOM 22 N CYS 2 -10.747 -13.976 26.556 1.00 -0.42 N ATOM 23 H CYS 2 -10.756 -14.572 27.373 1.00 0.27 H ATOM 24 CA CYS 2 -9.606 -14.155 25.655 1.00 0.02 C ATOM 25 HA CYS 2 -8.927 -13.323 25.849 1.00 0.11 H ATOM 26 C CYS 2 -9.840 -14.159 24.142 1.00 0.60 C ATOM 27 O CYS 2 -9.162 -13.426 23.434 1.00 -0.57 O ATOM 28 CB CYS 2 -8.888 -15.432 26.082 1.00 -0.12 C ATOM 29 1HB CYS 2 -9.451 -16.304 25.745 1.00 0.11 H ATOM 30 2HB CYS 2 -7.894 -15.461 25.628 1.00 0.11 H ATOM 31 SG CYS 2 -8.749 -15.487 27.886 1.00 -0.31 S ATOM 32 HG CYS 2 -7.949 -16.563 27.958 1.00 0.19 H ATOM 33 N ALA 3 -10.807 -14.922 23.646 1.00 -0.42 N ATOM 34 H ALA 3 -11.351 -15.514 24.249 1.00 0.27 H ATOM 35 CA ALA 3 -11.062 -14.955 22.205 1.00 0.03 C ATOM 36 HA ALA 3 -10.130 -15.224 21.704 1.00 0.08 H ATOM 37 C ALA 3 -11.500 -13.591 21.655 1.00 0.60 C ATOM 38 O ALA 3 -11.051 -13.171 20.597 1.00 -0.57 O ATOM 39 CB ALA 3 -12.111 -16.029 21.888 1.00 -0.18 C ATOM 40 1HB ALA 3 -13.060 -15.797 22.373 1.00 0.06 H ATOM 41 2HB ALA 3 -12.269 -16.068 20.807 1.00 0.06 H ATOM 42 3HB ALA 3 -11.758 -17.007 22.220 1.00 0.06 H ATOM 43 N ALA 4 -12.334 -12.873 22.396 1.00 -0.42 N ATOM 44 H ALA 4 -12.665 -13.242 23.270 1.00 0.27 H ATOM 45 CA ALA 4 -12.791 -11.551 21.968 1.00 0.03 C ATOM 46 HA ALA 4 -13.168 -11.621 20.946 1.00 0.08 H ATOM 47 C ALA 4 -11.623 -10.561 21.982 1.00 0.60 C ATOM 48 O ALA 4 -11.505 -9.699 21.118 1.00 -0.57 O ATOM 49 CB ALA 4 -13.925 -11.069 22.883 1.00 -0.18 C ATOM 50 1HB ALA 4 -13.574 -10.984 23.911 1.00 0.06 H ATOM 51 2HB ALA 4 -14.269 -10.090 22.543 1.00 0.06 H ATOM 52 3HB ALA 4 -14.762 -11.768 22.835 1.00 0.06 H ATOM 53 N HIS 5 -10.727 -10.726 22.946 1.00 -0.35 N ATOM 54 H HIS 5 -10.884 -11.442 23.645 1.00 0.28 H ATOM 55 CA HIS 5 -9.514 -9.910 23.007 1.00 -0.14 C ATOM 56 HA HIS 5 -9.803 -8.858 23.007 1.00 0.12 H ATOM 57 C HIS 5 -8.652 -10.134 21.763 1.00 0.73 C ATOM 58 O HIS 5 -8.119 -9.176 21.220 1.00 -0.59 O ATOM 59 CB HIS 5 -8.736 -10.203 24.300 1.00 -0.04 C ATOM 60 1HB HIS 5 -8.915 -9.392 25.007 1.00 0.08 H ATOM 61 2HB HIS 5 -9.121 -11.120 24.740 1.00 0.08 H ATOM 62 CG HIS 5 -7.260 -10.363 24.101 1.00 -0.00 C ATOM 63 ND1 HIS 5 -6.368 -9.296 24.048 1.00 -0.15 N ATOM 64 HD1 HIS 5 -6.620 -8.318 24.135 1.00 0.14 H ATOM 65 CD2 HIS 5 -6.492 -11.468 23.916 1.00 -0.11 C ATOM 66 HD2 HIS 5 -6.856 -12.489 23.872 1.00 0.23 H ATOM 67 CE1 HIS 5 -5.143 -9.763 23.843 1.00 -0.02 C ATOM 68 HE1 HIS 5 -4.245 -9.160 23.752 1.00 0.27 H ATOM 69 NE2 HIS 5 -5.194 -11.072 23.758 1.00 -0.17 N ATOM 70 HE2 HIS 5 -4.405 -11.690 23.592 1.00 0.14 H ATOM 71 N CYS 6 -8.537 -11.366 21.286 1.00 -0.42 N ATOM 72 H CYS 6 -8.974 -12.142 21.770 1.00 0.27 H ATOM 73 CA CYS 6 -7.771 -11.636 20.071 1.00 0.02 C ATOM 74 HA CYS 6 -6.803 -11.140 20.140 1.00 0.11 H ATOM 75 C CYS 6 -8.493 -11.096 18.840 1.00 0.60 C ATOM 76 O CYS 6 -7.878 -10.496 17.965 1.00 -0.57 O ATOM 77 CB CYS 6 -7.546 -13.141 19.919 1.00 -0.12 C ATOM 78 1HB CYS 6 -8.513 -13.643 19.853 1.00 0.11 H ATOM 79 2HB CYS 6 -7.004 -13.318 18.987 1.00 0.11 H ATOM 80 SG CYS 6 -6.602 -13.851 21.295 1.00 -0.31 S ATOM 81 HG CYS 6 -6.498 -15.085 20.783 1.00 0.19 H ATOM 82 N LEU 7 -9.808 -11.254 18.802 1.00 -0.42 N ATOM 83 H LEU 7 -10.269 -11.765 19.551 1.00 0.27 H ATOM 84 CA LEU 7 -10.633 -10.754 17.704 1.00 -0.05 C ATOM 85 HA LEU 7 -10.284 -11.199 16.775 1.00 0.09 H ATOM 86 C LEU 7 -10.545 -9.236 17.553 1.00 0.60 C ATOM 87 O LEU 7 -10.688 -8.706 16.460 1.00 -0.57 O ATOM 88 CB LEU 7 -12.086 -11.186 17.939 1.00 -0.11 C ATOM 89 1HB LEU 7 -12.084 -12.262 18.107 1.00 0.05 H ATOM 90 2HB LEU 7 -12.427 -10.711 18.856 1.00 0.05 H ATOM 91 CG LEU 7 -13.131 -10.886 16.851 1.00 0.35 C ATOM 92 HG LEU 7 -13.180 -9.809 16.710 1.00 -0.04 H ATOM 93 CD1 LEU 7 -12.799 -11.522 15.508 1.00 -0.41 C ATOM 94 1HD1 LEU 7 -12.659 -12.598 15.620 1.00 0.10 H ATOM 95 2HD1 LEU 7 -13.606 -11.340 14.798 1.00 0.10 H ATOM 96 3HD1 LEU 7 -11.887 -11.080 15.104 1.00 0.10 H ATOM 97 CD2 LEU 7 -14.502 -11.360 17.324 1.00 -0.41 C ATOM 98 1HD2 LEU 7 -15.257 -11.105 16.579 1.00 0.10 H ATOM 99 2HD2 LEU 7 -14.497 -12.443 17.465 1.00 0.10 H ATOM 100 3HD2 LEU 7 -14.762 -10.878 18.266 1.00 0.10 H ATOM 101 N ALA 8 -10.281 -8.525 18.640 1.00 -0.42 N ATOM 102 H ALA 8 -10.225 -8.995 19.536 1.00 0.27 H ATOM 103 CA ALA 8 -10.058 -7.082 18.589 1.00 0.03 C ATOM 104 HA ALA 8 -10.874 -6.626 18.032 1.00 0.08 H ATOM 105 C ALA 8 -8.745 -6.690 17.887 1.00 0.60 C ATOM 106 O ALA 8 -8.588 -5.545 17.451 1.00 -0.57 O ATOM 107 CB ALA 8 -10.085 -6.522 20.016 1.00 -0.18 C ATOM 108 1HB ALA 8 -10.024 -5.434 19.982 1.00 0.06 H ATOM 109 2HB ALA 8 -11.014 -6.812 20.511 1.00 0.06 H ATOM 110 3HB ALA 8 -9.239 -6.910 20.583 1.00 0.06 H ATOM 111 N ILE 9 -7.789 -7.607 17.820 1.00 -0.42 N ATOM 112 H ILE 9 -7.955 -8.537 18.193 1.00 0.27 H ATOM 113 CA ILE 9 -6.485 -7.326 17.214 1.00 -0.06 C ATOM 114 HA ILE 9 -6.212 -6.296 17.432 1.00 0.09 H ATOM 115 C ILE 9 -6.559 -7.487 15.698 1.00 0.60 C ATOM 116 O ILE 9 -6.071 -6.630 14.972 1.00 -0.57 O ATOM 117 CB ILE 9 -5.361 -8.265 17.768 1.00 0.13 C ATOM 118 HB ILE 9 -5.599 -9.288 17.482 1.00 0.02 H ATOM 119 CG1 ILE 9 -5.297 -8.221 19.311 1.00 -0.04 C ATOM 120 1HG1 ILE 9 -6.235 -8.602 19.700 1.00 0.02 H ATOM 121 2HG1 ILE 9 -4.515 -8.910 19.630 1.00 0.02 H ATOM 122 CG2 ILE 9 -3.979 -7.914 17.162 1.00 -0.32 C ATOM 123 1HG2 ILE 9 -3.202 -8.530 17.616 1.00 0.09 H ATOM 124 2HG2 ILE 9 -3.982 -8.113 16.088 1.00 0.09 H ATOM 125 3HG2 ILE 9 -3.743 -6.861 17.317 1.00 0.09 H ATOM 126 CD1 ILE 9 -5.024 -6.852 19.978 1.00 -0.07 C ATOM 127 1HD1 ILE 9 -4.982 -6.986 21.059 1.00 0.02 H ATOM 128 2HD1 ILE 9 -4.072 -6.446 19.637 1.00 0.02 H ATOM 129 3HD1 ILE 9 -5.827 -6.154 19.745 1.00 0.02 H ATOM 130 N LEU 10 -7.181 -8.558 15.218 1.00 -0.42 N ATOM 131 H LEU 10 -7.612 -9.204 15.865 1.00 0.27 H ATOM 132 CA LEU 10 -7.235 -8.880 13.781 1.00 -0.05 C ATOM 133 HA LEU 10 -6.260 -8.632 13.357 1.00 0.09 H ATOM 134 C LEU 10 -8.257 -8.066 12.968 1.00 0.60 C ATOM 135 O LEU 10 -9.081 -8.592 12.227 1.00 -0.57 O ATOM 136 CB LEU 10 -7.414 -10.396 13.586 1.00 -0.11 C ATOM 137 1HB LEU 10 -7.427 -10.589 12.513 1.00 0.05 H ATOM 138 2HB LEU 10 -6.504 -10.862 13.963 1.00 0.05 H ATOM 139 CG LEU 10 -8.598 -11.156 14.214 1.00 0.35 C ATOM 140 HG LEU 10 -9.173 -10.469 14.832 1.00 -0.04 H ATOM 141 CD1 LEU 10 -9.528 -11.760 13.162 1.00 -0.41 C ATOM 142 1HD1 LEU 10 -9.953 -10.960 12.553 1.00 0.10 H ATOM 143 2HD1 LEU 10 -8.975 -12.441 12.514 1.00 0.10 H ATOM 144 3HD1 LEU 10 -10.340 -12.299 13.645 1.00 0.10 H ATOM 145 CD2 LEU 10 -8.074 -12.290 15.100 1.00 -0.41 C ATOM 146 1HD2 LEU 10 -7.523 -13.014 14.498 1.00 0.10 H ATOM 147 2HD2 LEU 10 -7.412 -11.886 15.864 1.00 0.10 H ATOM 148 3HD2 LEU 10 -8.908 -12.791 15.589 1.00 0.10 H ATOM 149 N ARG 11 -8.200 -6.753 13.132 1.00 -0.35 N ATOM 150 H ARG 11 -7.482 -6.389 13.754 1.00 0.28 H ATOM 151 CA ARG 11 -9.081 -5.799 12.445 1.00 -0.26 C ATOM 152 HA ARG 11 -9.610 -6.302 11.634 1.00 0.16 H ATOM 153 C ARG 11 -8.219 -4.684 11.871 1.00 0.73 C ATOM 154 O ARG 11 -8.611 -3.517 11.891 1.00 -0.59 O ATOM 155 CB ARG 11 -10.086 -5.196 13.432 1.00 -0.00 C ATOM 156 1HB ARG 11 -9.540 -4.600 14.163 1.00 0.03 H ATOM 157 2HB ARG 11 -10.765 -4.540 12.884 1.00 0.03 H ATOM 158 CG ARG 11 -10.900 -6.223 14.183 1.00 0.04 C ATOM 159 1HG ARG 11 -11.374 -6.905 13.478 1.00 0.03 H ATOM 160 2HG ARG 11 -10.235 -6.786 14.834 1.00 0.03 H ATOM 161 CD ARG 11 -11.962 -5.561 15.033 1.00 0.05 C ATOM 162 1HD ARG 11 -11.502 -4.764 15.620 1.00 0.07 H ATOM 163 2HD ARG 11 -12.730 -5.138 14.385 1.00 0.07 H ATOM 164 NE ARG 11 -12.552 -6.547 15.945 1.00 -0.53 N ATOM 165 HE ARG 11 -12.109 -7.463 15.939 1.00 0.35 H ATOM 166 CZ ARG 11 -13.550 -6.347 16.793 1.00 0.81 C ATOM 167 NH1 ARG 11 -13.895 -7.314 17.594 1.00 -0.86 N ATOM 168 1HH1 ARG 11 -13.400 -8.191 17.558 1.00 0.32 H ATOM 169 2HH1 ARG 11 -14.653 -7.191 18.240 1.00 0.32 H ATOM 170 NH2 ARG 11 -14.209 -5.218 16.878 1.00 -0.86 N ATOM 171 1HH2 ARG 11 -13.963 -4.458 16.266 1.00 0.32 H ATOM 172 2HH2 ARG 11 -14.957 -5.114 17.540 1.00 0.32 H ATOM 173 N ARG 12 -6.978 -5.030 11.564 1.00 -0.35 N ATOM 174 H ARG 12 -6.742 -6.000 11.374 1.00 0.28 H ATOM 175 CA ARG 12 -5.869 -4.091 11.411 1.00 -0.26 C ATOM 176 HA ARG 12 -6.203 -3.138 11.004 1.00 0.16 H ATOM 177 C ARG 12 -4.998 -4.828 10.417 1.00 0.73 C ATOM 178 O ARG 12 -4.023 -4.279 9.880 1.00 -0.59 O ATOM 179 OXT ARG 12 -5.344 -6.020 10.241 1.00 -0.59 O ATOM 180 CB ARG 12 -5.095 -3.909 12.725 1.00 -0.00 C ATOM 181 1HB ARG 12 -4.644 -4.869 12.977 1.00 0.03 H ATOM 182 2HB ARG 12 -4.293 -3.188 12.563 1.00 0.03 H ATOM 183 CG ARG 12 -5.940 -3.467 13.911 1.00 0.04 C ATOM 184 1HG ARG 12 -6.388 -2.493 13.713 1.00 0.03 H ATOM 185 2HG ARG 12 -6.736 -4.193 14.058 1.00 0.03 H ATOM 186 CD ARG 12 -5.143 -3.412 15.194 1.00 0.05 C ATOM 187 1HD ARG 12 -4.434 -4.241 15.208 1.00 0.07 H ATOM 188 2HD ARG 12 -4.601 -2.467 15.243 1.00 0.07 H ATOM 189 NE ARG 12 -6.050 -3.557 16.342 1.00 -0.53 N ATOM 190 HE ARG 12 -6.971 -3.914 16.133 1.00 0.35 H ATOM 191 CZ ARG 12 -5.767 -3.315 17.611 1.00 0.81 C ATOM 192 NH1 ARG 12 -6.675 -3.581 18.505 1.00 -0.86 N ATOM 193 1HH1 ARG 12 -7.531 -4.048 18.213 1.00 0.32 H ATOM 194 2HH1 ARG 12 -6.529 -3.342 19.468 1.00 0.32 H ATOM 195 NH2 ARG 12 -4.628 -2.819 18.019 1.00 -0.86 N ATOM 196 1HH2 ARG 12 -3.914 -2.617 17.340 1.00 0.32 H ATOM 197 2HH2 ARG 12 -4.471 -2.634 18.992 1.00 0.32 H TER 198 ARG 12 END
SEQUENCE	LCAAHCLAILRR
HELICITY	58.30	INSTAB. INDEX	97.98	FLEXIBILITY	11.69
a HYD. MOM.	15.91	b HYD. MOM.	10.54	c HYD. MOM	2.45
a MEAN HYD. MOM.	1.33	b MEAN HYD. MOM.	0.88	c MEAN HYD. MOM.	0.20
CHARGE pH5	2.91	CHARGE pH7	2.00	CHARGE pH9	0.18
Δ CHARGE pH5-pH9	2.73	ISOELECTRIC POINT	9.02	BOMAN INDEX	0.57
ΔG	3	CPP	-0,03	MLP	0,29
MOLECULAR VOLUME		POLARITY
MIC E. coli	13	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	6	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