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ID	211	NAME	synthetic 19L-30R-NH2 fragment_5   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\LCAALCLAIGRR.pdb REMARK YASARA Written on: Wed May 14 15:56:50 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 186 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 12 LEU CYS ALA ALA LEU CYS LEU ALA ILE GLY ARG ARG ATOM 1 N LEU 1 -8.767 -11.938 15.739 1.00 -0.42 N ATOM 2 1H LEU 1 -9.488 -11.228 15.786 1.00 -0.42 H ATOM 3 2H LEU 1 -9.158 -12.823 16.026 1.00 -0.42 H ATOM 4 3H LEU 1 -8.017 -11.684 16.371 1.00 0.27 H ATOM 5 CA LEU 1 -8.249 -12.038 14.349 1.00 -0.05 C ATOM 6 HA LEU 1 -7.501 -12.829 14.327 1.00 0.09 H ATOM 7 C LEU 1 -7.554 -10.752 13.927 1.00 0.60 C ATOM 8 O LEU 1 -6.399 -10.823 13.532 1.00 -0.57 O ATOM 9 CB LEU 1 -9.367 -12.396 13.363 1.00 -0.11 C ATOM 10 1HB LEU 1 -9.830 -13.324 13.698 1.00 0.05 H ATOM 11 2HB LEU 1 -10.118 -11.616 13.411 1.00 0.05 H ATOM 12 CG LEU 1 -8.979 -12.559 11.884 1.00 0.35 C ATOM 13 HG LEU 1 -8.524 -11.632 11.541 1.00 -0.04 H ATOM 14 CD1 LEU 1 -7.983 -13.699 11.651 1.00 -0.41 C ATOM 15 1HD1 LEU 1 -7.037 -13.480 12.146 1.00 0.10 H ATOM 16 2HD1 LEU 1 -8.386 -14.643 12.021 1.00 0.10 H ATOM 17 3HD1 LEU 1 -7.786 -13.795 10.581 1.00 0.10 H ATOM 18 CD2 LEU 1 -10.240 -12.799 11.058 1.00 -0.41 C ATOM 19 1HD2 LEU 1 -10.936 -11.968 11.195 1.00 0.10 H ATOM 20 2HD2 LEU 1 -9.979 -12.855 10.000 1.00 0.10 H ATOM 21 3HD2 LEU 1 -10.725 -13.729 11.357 1.00 0.10 H ATOM 22 N CYS 2 -8.194 -9.588 14.003 1.00 -0.42 N ATOM 23 H CYS 2 -9.164 -9.538 14.327 1.00 0.27 H ATOM 24 CA CYS 2 -7.534 -8.346 13.574 1.00 0.02 C ATOM 25 HA CYS 2 -7.093 -8.516 12.590 1.00 0.11 H ATOM 26 C CYS 2 -6.397 -7.911 14.502 1.00 0.60 C ATOM 27 O CYS 2 -5.543 -7.114 14.136 1.00 -0.57 O ATOM 28 CB CYS 2 -8.549 -7.213 13.445 1.00 -0.12 C ATOM 29 1HB CYS 2 -8.988 -7.015 14.422 1.00 0.11 H ATOM 30 2HB CYS 2 -8.020 -6.317 13.116 1.00 0.11 H ATOM 31 SG CYS 2 -9.863 -7.591 12.259 1.00 -0.31 S ATOM 32 HG CYS 2 -10.208 -6.325 11.997 1.00 0.19 H ATOM 33 N ALA 3 -6.362 -8.508 15.682 1.00 -0.42 N ATOM 34 H ALA 3 -7.137 -9.083 15.968 1.00 0.27 H ATOM 35 CA ALA 3 -5.171 -8.569 16.508 1.00 0.03 C ATOM 36 HA ALA 3 -4.273 -8.442 15.899 1.00 0.08 H ATOM 37 C ALA 3 -5.266 -10.007 17.016 1.00 0.60 C ATOM 38 O ALA 3 -6.365 -10.573 17.029 1.00 -0.57 O ATOM 39 CB ALA 3 -5.214 -7.535 17.647 1.00 -0.18 C ATOM 40 1HB ALA 3 -6.089 -7.696 18.272 1.00 0.06 H ATOM 41 2HB ALA 3 -4.314 -7.619 18.257 1.00 0.06 H ATOM 42 3HB ALA 3 -5.259 -6.532 17.219 1.00 0.06 H ATOM 43 N ALA 4 -4.148 -10.592 17.418 1.00 -0.42 N ATOM 44 H ALA 4 -3.281 -10.080 17.376 1.00 0.27 H ATOM 45 CA ALA 4 -4.106 -11.970 17.906 1.00 0.03 C ATOM 46 HA ALA 4 -4.960 -12.517 17.504 1.00 0.08 H ATOM 47 C ALA 4 -4.196 -12.007 19.438 1.00 0.60 C ATOM 48 O ALA 4 -3.463 -12.735 20.098 1.00 -0.57 O ATOM 49 CB ALA 4 -2.815 -12.647 17.409 1.00 -0.18 C ATOM 50 1HB ALA 4 -2.808 -13.694 17.718 1.00 0.06 H ATOM 51 2HB ALA 4 -2.768 -12.598 16.321 1.00 0.06 H ATOM 52 3HB ALA 4 -1.942 -12.150 17.835 1.00 0.06 H ATOM 53 N LEU 5 -5.051 -11.168 20.003 1.00 -0.42 N ATOM 54 H LEU 5 -5.681 -10.626 19.425 1.00 0.27 H ATOM 55 CA LEU 5 -5.167 -11.028 21.455 1.00 -0.05 C ATOM 56 HA LEU 5 -4.871 -11.957 21.945 1.00 0.09 H ATOM 57 C LEU 5 -6.631 -10.744 21.763 1.00 0.60 C ATOM 58 O LEU 5 -7.329 -10.158 20.948 1.00 -0.57 O ATOM 59 CB LEU 5 -4.249 -9.889 21.922 1.00 -0.11 C ATOM 60 1HB LEU 5 -3.239 -10.137 21.595 1.00 0.05 H ATOM 61 2HB LEU 5 -4.548 -8.993 21.383 1.00 0.05 H ATOM 62 CG LEU 5 -4.168 -9.531 23.417 1.00 0.35 C ATOM 63 HG LEU 5 -5.165 -9.254 23.760 1.00 -0.04 H ATOM 64 CD1 LEU 5 -3.674 -10.705 24.262 1.00 -0.41 C ATOM 65 1HD1 LEU 5 -2.689 -11.026 23.916 1.00 0.10 H ATOM 66 2HD1 LEU 5 -3.601 -10.402 25.308 1.00 0.10 H ATOM 67 3HD1 LEU 5 -4.360 -11.546 24.198 1.00 0.10 H ATOM 68 CD2 LEU 5 -3.242 -8.332 23.622 1.00 -0.41 C ATOM 69 1HD2 LEU 5 -3.597 -7.478 23.047 1.00 0.10 H ATOM 70 2HD2 LEU 5 -3.222 -8.056 24.678 1.00 0.10 H ATOM 71 3HD2 LEU 5 -2.228 -8.579 23.302 1.00 0.10 H ATOM 72 N CYS 6 -7.088 -11.168 22.931 1.00 -0.42 N ATOM 73 H CYS 6 -6.441 -11.577 23.590 1.00 0.27 H ATOM 74 CA CYS 6 -8.495 -11.119 23.323 1.00 0.02 C ATOM 75 HA CYS 6 -9.102 -11.493 22.496 1.00 0.11 H ATOM 76 C CYS 6 -9.059 -9.746 23.709 1.00 0.60 C ATOM 77 O CYS 6 -10.210 -9.653 24.154 1.00 -0.57 O ATOM 78 CB CYS 6 -8.649 -12.068 24.511 1.00 -0.12 C ATOM 79 1HB CYS 6 -9.683 -12.057 24.855 1.00 0.11 H ATOM 80 2HB CYS 6 -8.399 -13.079 24.187 1.00 0.11 H ATOM 81 SG CYS 6 -7.547 -11.607 25.868 1.00 -0.31 S ATOM 82 HG CYS 6 -7.871 -12.611 26.693 1.00 0.19 H ATOM 83 N LEU 7 -8.281 -8.685 23.538 1.00 -0.42 N ATOM 84 H LEU 7 -7.351 -8.810 23.176 1.00 0.27 H ATOM 85 CA LEU 7 -8.781 -7.327 23.764 1.00 -0.05 C ATOM 86 HA LEU 7 -9.271 -7.302 24.738 1.00 0.09 H ATOM 87 C LEU 7 -9.812 -7.028 22.673 1.00 0.60 C ATOM 88 O LEU 7 -9.822 -7.700 21.646 1.00 -0.57 O ATOM 89 CB LEU 7 -7.649 -6.288 23.755 1.00 -0.11 C ATOM 90 1HB LEU 7 -8.006 -5.442 24.342 1.00 0.05 H ATOM 91 2HB LEU 7 -6.804 -6.712 24.297 1.00 0.05 H ATOM 92 CG LEU 7 -7.129 -5.699 22.429 1.00 0.35 C ATOM 93 HG LEU 7 -7.974 -5.257 21.906 1.00 -0.04 H ATOM 94 CD1 LEU 7 -6.133 -4.583 22.729 1.00 -0.41 C ATOM 95 1HD1 LEU 7 -5.805 -4.117 21.799 1.00 0.10 H ATOM 96 2HD1 LEU 7 -6.601 -3.817 23.349 1.00 0.10 H ATOM 97 3HD1 LEU 7 -5.262 -4.981 23.253 1.00 0.10 H ATOM 98 CD2 LEU 7 -6.475 -6.706 21.494 1.00 -0.41 C ATOM 99 1HD2 LEU 7 -6.125 -6.204 20.592 1.00 0.10 H ATOM 100 2HD2 LEU 7 -5.626 -7.167 21.989 1.00 0.10 H ATOM 101 3HD2 LEU 7 -7.190 -7.476 21.206 1.00 0.10 H ATOM 102 N ALA 8 -10.660 -6.025 22.860 1.00 -0.42 N ATOM 103 H ALA 8 -10.551 -5.428 23.665 1.00 0.27 H ATOM 104 CA ALA 8 -11.816 -5.813 21.981 1.00 0.03 C ATOM 105 HA ALA 8 -12.490 -6.655 22.136 1.00 0.08 H ATOM 106 C ALA 8 -11.530 -5.773 20.469 1.00 0.60 C ATOM 107 O ALA 8 -12.276 -6.353 19.678 1.00 -0.57 O ATOM 108 CB ALA 8 -12.553 -4.539 22.419 1.00 -0.18 C ATOM 109 1HB ALA 8 -12.851 -4.620 23.466 1.00 0.06 H ATOM 110 2HB ALA 8 -11.910 -3.667 22.292 1.00 0.06 H ATOM 111 3HB ALA 8 -13.449 -4.410 21.809 1.00 0.06 H ATOM 112 N ILE 9 -10.445 -5.134 20.052 1.00 -0.42 N ATOM 113 H ILE 9 -9.835 -4.688 20.718 1.00 0.27 H ATOM 114 CA ILE 9 -10.131 -5.045 18.624 1.00 -0.06 C ATOM 115 HA ILE 9 -11.051 -4.778 18.106 1.00 0.09 H ATOM 116 C ILE 9 -9.654 -6.367 18.012 1.00 0.60 C ATOM 117 O ILE 9 -9.595 -6.480 16.794 1.00 -0.57 O ATOM 118 CB ILE 9 -9.100 -3.917 18.314 1.00 0.13 C ATOM 119 HB ILE 9 -9.000 -3.847 17.230 1.00 0.02 H ATOM 120 CG1 ILE 9 -7.712 -4.236 18.902 1.00 -0.04 C ATOM 121 1HG1 ILE 9 -7.767 -4.141 19.983 1.00 0.02 H ATOM 122 2HG1 ILE 9 -7.451 -5.264 18.663 1.00 0.02 H ATOM 123 CG2 ILE 9 -9.635 -2.557 18.838 1.00 -0.32 C ATOM 124 1HG2 ILE 9 -9.634 -2.526 19.927 1.00 0.09 H ATOM 125 2HG2 ILE 9 -9.007 -1.746 18.464 1.00 0.09 H ATOM 126 3HG2 ILE 9 -10.649 -2.390 18.473 1.00 0.09 H ATOM 127 CD1 ILE 9 -6.567 -3.351 18.403 1.00 -0.07 C ATOM 128 1HD1 ILE 9 -6.724 -2.316 18.708 1.00 0.02 H ATOM 129 2HD1 ILE 9 -5.627 -3.703 18.829 1.00 0.02 H ATOM 130 3HD1 ILE 9 -6.503 -3.405 17.315 1.00 0.02 H ATOM 131 N GLY 10 -9.339 -7.360 18.835 1.00 -0.42 N ATOM 132 H GLY 10 -9.425 -7.236 19.841 1.00 0.27 H ATOM 133 CA GLY 10 -8.843 -8.641 18.355 1.00 -0.03 C ATOM 134 1HA GLY 10 -8.677 -8.588 17.281 1.00 0.07 H ATOM 135 2HA GLY 10 -7.884 -8.835 18.832 1.00 0.07 H ATOM 136 C GLY 10 -9.728 -9.837 18.629 1.00 0.60 C ATOM 137 O GLY 10 -9.338 -10.971 18.368 1.00 -0.57 O ATOM 138 N ARG 11 -10.937 -9.616 19.133 1.00 -0.35 N ATOM 139 H ARG 11 -11.228 -8.667 19.330 1.00 0.28 H ATOM 140 CA ARG 11 -11.844 -10.738 19.426 1.00 -0.26 C ATOM 141 HA ARG 11 -11.270 -11.524 19.920 1.00 0.16 H ATOM 142 C ARG 11 -12.449 -11.357 18.173 1.00 0.73 C ATOM 143 O ARG 11 -13.058 -12.416 18.233 1.00 -0.59 O ATOM 144 CB ARG 11 -12.976 -10.300 20.358 1.00 -0.00 C ATOM 145 1HB ARG 11 -13.570 -9.530 19.865 1.00 0.03 H ATOM 146 2HB ARG 11 -13.613 -11.163 20.548 1.00 0.03 H ATOM 147 CG ARG 11 -12.467 -9.762 21.681 1.00 0.04 C ATOM 148 1HG ARG 11 -11.726 -10.452 22.082 1.00 0.03 H ATOM 149 2HG ARG 11 -11.995 -8.805 21.499 1.00 0.03 H ATOM 150 CD ARG 11 -13.562 -9.562 22.716 1.00 0.05 C ATOM 151 1HD ARG 11 -13.149 -9.007 23.560 1.00 0.07 H ATOM 152 2HD ARG 11 -14.360 -8.965 22.271 1.00 0.07 H ATOM 153 NE ARG 11 -14.118 -10.835 23.200 1.00 -0.53 N ATOM 154 HE ARG 11 -14.947 -11.163 22.732 1.00 0.35 H ATOM 155 CZ ARG 11 -13.648 -11.574 24.198 1.00 0.81 C ATOM 156 NH1 ARG 11 -14.308 -12.645 24.540 1.00 -0.86 N ATOM 157 1HH1 ARG 11 -15.145 -12.901 24.045 1.00 0.32 H ATOM 158 2HH1 ARG 11 -13.977 -13.223 25.291 1.00 0.32 H ATOM 159 NH2 ARG 11 -12.557 -11.302 24.870 1.00 -0.86 N ATOM 160 1HH2 ARG 11 -11.966 -10.521 24.587 1.00 0.32 H ATOM 161 2HH2 ARG 11 -12.290 -11.865 25.655 1.00 0.32 H ATOM 162 N ARG 12 -12.277 -10.670 17.055 1.00 -0.35 N ATOM 163 H ARG 12 -11.726 -9.824 17.079 1.00 0.28 H ATOM 164 CA ARG 12 -12.737 -11.083 15.732 1.00 -0.26 C ATOM 165 HA ARG 12 -12.512 -12.137 15.576 1.00 0.16 H ATOM 166 C ARG 12 -11.823 -10.253 14.844 1.00 0.73 C ATOM 167 O ARG 12 -12.133 -9.911 13.695 1.00 -0.59 O ATOM 168 OXT ARG 12 -10.752 -9.906 15.399 1.00 -0.59 O ATOM 169 CB ARG 12 -14.253 -10.851 15.507 1.00 -0.00 C ATOM 170 1HB ARG 12 -14.456 -10.842 14.436 1.00 0.03 H ATOM 171 2HB ARG 12 -14.753 -11.731 15.910 1.00 0.03 H ATOM 172 CG ARG 12 -14.948 -9.627 16.165 1.00 0.04 C ATOM 173 1HG ARG 12 -15.952 -9.936 16.458 1.00 0.03 H ATOM 174 2HG ARG 12 -14.422 -9.332 17.069 1.00 0.03 H ATOM 175 CD ARG 12 -15.094 -8.408 15.251 1.00 0.05 C ATOM 176 1HD ARG 12 -15.677 -8.693 14.374 1.00 0.07 H ATOM 177 2HD ARG 12 -15.625 -7.617 15.782 1.00 0.07 H ATOM 178 NE ARG 12 -13.784 -7.926 14.814 1.00 -0.53 N ATOM 179 HE ARG 12 -13.409 -8.364 13.975 1.00 0.35 H ATOM 180 CZ ARG 12 -12.975 -7.102 15.458 1.00 0.81 C ATOM 181 NH1 ARG 12 -11.780 -6.956 14.981 1.00 -0.86 N ATOM 182 1HH1 ARG 12 -11.513 -7.476 14.153 1.00 0.32 H ATOM 183 2HH1 ARG 12 -11.090 -6.403 15.470 1.00 0.32 H ATOM 184 NH2 ARG 12 -13.285 -6.477 16.565 1.00 -0.86 N ATOM 185 1HH2 ARG 12 -14.208 -6.569 16.945 1.00 0.32 H ATOM 186 2HH2 ARG 12 -12.598 -5.920 17.040 1.00 0.32 H TER 187 ARG 12 END
SEQUENCE	LCAALCLAIGRR
HELICITY	66.70	INSTAB. INDEX	72.95	FLEXIBILITY	14.54
a HYD. MOM.	12.69	b HYD. MOM.	7.77	c HYD. MOM	1.87
a MEAN HYD. MOM.	1.06	b MEAN HYD. MOM.	0.65	c MEAN HYD. MOM.	0.16
CHARGE pH5	2.00	CHARGE pH7	1.91	CHARGE pH9	0.18
Δ CHARGE pH5-pH9	1.82	ISOELECTRIC POINT	9.02	BOMAN INDEX	0.10
ΔG	1	CPP	-0,17	MLP	1
MOLECULAR VOLUME		POLARITY
MIC E. coli	13	MIC P. aeruginosa		MIC S. typhimurium
MIC S. aureus	3	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