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ID	72	NAME	Theta defensin subunit A   Blast NCBI-PROT
LENGTH	9	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\RCVCTRGFC.pdb REMARK YASARA Written on: Wed May 14 14:45:06 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 141 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 9 ARG CYS VAL CYS THR ARG GLY PHE CYS ATOM 1 N ARG 1 -8.447 -14.294 10.987 1.00 -0.35 N ATOM 2 1H ARG 1 -9.056 -15.082 10.818 1.00 -0.35 H ATOM 3 2H ARG 1 -7.506 -14.528 10.702 1.00 -0.35 H ATOM 4 3H ARG 1 -8.445 -14.075 11.975 1.00 0.28 H ATOM 5 CA ARG 1 -8.926 -13.106 10.220 1.00 -0.26 C ATOM 6 HA ARG 1 -8.883 -13.321 9.154 1.00 0.16 H ATOM 7 C ARG 1 -8.031 -11.922 10.533 1.00 0.73 C ATOM 8 O ARG 1 -7.679 -11.757 11.691 1.00 -0.59 O ATOM 9 CB ARG 1 -10.377 -12.789 10.629 1.00 -0.00 C ATOM 10 1HB ARG 1 -10.968 -13.701 10.539 1.00 0.03 H ATOM 11 2HB ARG 1 -10.377 -12.489 11.678 1.00 0.03 H ATOM 12 CG ARG 1 -11.071 -11.689 9.817 1.00 0.04 C ATOM 13 1HG ARG 1 -10.483 -10.779 9.878 1.00 0.03 H ATOM 14 2HG ARG 1 -11.141 -11.996 8.774 1.00 0.03 H ATOM 15 CD ARG 1 -12.470 -11.389 10.351 1.00 0.05 C ATOM 16 1HD ARG 1 -13.090 -12.281 10.249 1.00 0.07 H ATOM 17 2HD ARG 1 -12.395 -11.129 11.409 1.00 0.07 H ATOM 18 NE ARG 1 -13.100 -10.270 9.632 1.00 -0.53 N ATOM 19 HE ARG 1 -12.554 -9.837 8.905 1.00 0.35 H ATOM 20 CZ ARG 1 -14.308 -9.767 9.858 1.00 0.81 C ATOM 21 NH1 ARG 1 -14.715 -8.764 9.133 1.00 -0.86 N ATOM 22 1HH1 ARG 1 -14.124 -8.376 8.418 1.00 0.32 H ATOM 23 2HH1 ARG 1 -15.629 -8.371 9.286 1.00 0.32 H ATOM 24 NH2 ARG 1 -15.121 -10.217 10.781 1.00 -0.86 N ATOM 25 1HH2 ARG 1 -14.841 -10.984 11.364 1.00 0.32 H ATOM 26 2HH2 ARG 1 -16.023 -9.790 10.913 1.00 0.32 H ATOM 27 N CYS 2 -7.627 -11.132 9.549 1.00 -0.42 N ATOM 28 H CYS 2 -7.881 -11.306 8.589 1.00 0.27 H ATOM 29 CA CYS 2 -6.832 -9.941 9.831 1.00 0.02 C ATOM 30 HA CYS 2 -6.018 -10.199 10.510 1.00 0.11 H ATOM 31 C CYS 2 -7.735 -8.899 10.487 1.00 0.60 C ATOM 32 O CYS 2 -8.938 -8.882 10.226 1.00 -0.57 O ATOM 33 CB CYS 2 -6.255 -9.401 8.523 1.00 -0.12 C ATOM 34 1HB CYS 2 -7.072 -9.048 7.891 1.00 0.11 H ATOM 35 2HB CYS 2 -5.594 -8.559 8.738 1.00 0.11 H ATOM 36 SG CYS 2 -5.341 -10.686 7.638 1.00 -0.31 S ATOM 37 HG CYS 2 -4.858 -9.902 6.663 1.00 0.19 H ATOM 38 N VAL 3 -7.170 -8.050 11.329 1.00 -0.42 N ATOM 39 H VAL 3 -6.172 -8.082 11.495 1.00 0.27 H ATOM 40 CA VAL 3 -7.909 -7.000 12.027 1.00 -0.09 C ATOM 41 HA VAL 3 -8.865 -6.807 11.541 1.00 0.10 H ATOM 42 C VAL 3 -6.952 -5.835 11.837 1.00 0.60 C ATOM 43 O VAL 3 -5.747 -6.075 11.813 1.00 -0.57 O ATOM 44 CB VAL 3 -8.123 -7.341 13.537 1.00 0.30 C ATOM 45 HB VAL 3 -7.147 -7.438 14.012 1.00 -0.03 H ATOM 46 CG1 VAL 3 -8.919 -6.240 14.257 1.00 -0.32 C ATOM 47 1HG1 VAL 3 -8.373 -5.301 14.238 1.00 0.08 H ATOM 48 2HG1 VAL 3 -9.895 -6.104 13.787 1.00 0.08 H ATOM 49 3HG1 VAL 3 -9.069 -6.519 15.302 1.00 0.08 H ATOM 50 CG2 VAL 3 -8.867 -8.680 13.699 1.00 -0.32 C ATOM 51 1HG2 VAL 3 -9.816 -8.650 13.163 1.00 0.08 H ATOM 52 2HG2 VAL 3 -8.259 -9.496 13.309 1.00 0.08 H ATOM 53 3HG2 VAL 3 -9.057 -8.872 14.756 1.00 0.08 H ATOM 54 N CYS 4 -7.436 -4.609 11.690 1.00 -0.42 N ATOM 55 H CYS 4 -8.430 -4.447 11.755 1.00 0.27 H ATOM 56 CA CYS 4 -6.569 -3.460 11.421 1.00 0.02 C ATOM 57 HA CYS 4 -5.984 -3.653 10.520 1.00 0.11 H ATOM 58 C CYS 4 -5.574 -3.165 12.546 1.00 0.60 C ATOM 59 O CYS 4 -4.535 -2.554 12.321 1.00 -0.57 O ATOM 60 CB CYS 4 -7.453 -2.234 11.190 1.00 -0.12 C ATOM 61 1HB CYS 4 -6.817 -1.355 11.064 1.00 0.11 H ATOM 62 2HB CYS 4 -8.028 -2.381 10.274 1.00 0.11 H ATOM 63 SG CYS 4 -8.606 -1.968 12.562 1.00 -0.31 S ATOM 64 HG CYS 4 -9.139 -0.827 12.102 1.00 0.19 H ATOM 65 N THR 5 -5.847 -3.665 13.741 1.00 -0.42 N ATOM 66 H THR 5 -6.698 -4.181 13.887 1.00 0.27 H ATOM 67 CA THR 5 -4.934 -3.526 14.872 1.00 -0.04 C ATOM 68 HA THR 5 -4.685 -2.476 15.022 1.00 0.10 H ATOM 69 C THR 5 -3.639 -4.292 14.640 1.00 0.60 C ATOM 70 O THR 5 -2.615 -3.977 15.230 1.00 -0.57 O ATOM 71 CB THR 5 -5.581 -4.088 16.146 1.00 0.37 C ATOM 72 HB THR 5 -4.852 -4.099 16.957 1.00 0.00 H ATOM 73 OG1 THR 5 -6.048 -5.413 15.877 1.00 -0.68 O ATOM 74 HG1 THR 5 -6.315 -5.806 16.714 1.00 0.41 H ATOM 75 CG2 THR 5 -6.795 -3.270 16.564 1.00 -0.24 C ATOM 76 1HG2 THR 5 -6.507 -2.227 16.705 1.00 0.06 H ATOM 77 2HG2 THR 5 -7.580 -3.330 15.810 1.00 0.06 H ATOM 78 3HG2 THR 5 -7.180 -3.654 17.509 1.00 0.06 H ATOM 79 N ARG 6 -3.648 -5.263 13.734 1.00 -0.35 N ATOM 80 H ARG 6 -4.502 -5.476 13.228 1.00 0.28 H ATOM 81 CA ARG 6 -2.441 -6.034 13.436 1.00 -0.26 C ATOM 82 HA ARG 6 -1.891 -6.154 14.365 1.00 0.16 H ATOM 83 C ARG 6 -1.482 -5.319 12.494 1.00 0.73 C ATOM 84 O ARG 6 -0.474 -5.874 12.089 1.00 -0.59 O ATOM 85 CB ARG 6 -2.771 -7.437 12.912 1.00 -0.00 C ATOM 86 1HB ARG 6 -3.279 -7.346 11.952 1.00 0.03 H ATOM 87 2HB ARG 6 -1.830 -7.959 12.741 1.00 0.03 H ATOM 88 CG ARG 6 -3.630 -8.312 13.842 1.00 0.04 C ATOM 89 1HG ARG 6 -4.645 -7.915 13.869 1.00 0.03 H ATOM 90 2HG ARG 6 -3.669 -9.315 13.417 1.00 0.03 H ATOM 91 CD ARG 6 -3.113 -8.405 15.291 1.00 0.05 C ATOM 92 1HD ARG 6 -3.262 -7.432 15.763 1.00 0.07 H ATOM 93 2HD ARG 6 -3.709 -9.133 15.841 1.00 0.07 H ATOM 94 NE ARG 6 -1.685 -8.738 15.406 1.00 -0.53 N ATOM 95 HE ARG 6 -1.035 -7.945 15.465 1.00 0.35 H ATOM 96 CZ ARG 6 -1.124 -9.935 15.459 1.00 0.81 C ATOM 97 NH1 ARG 6 0.150 -10.001 15.702 1.00 -0.86 N ATOM 98 1HH1 ARG 6 0.648 -9.132 15.949 1.00 0.32 H ATOM 99 2HH1 ARG 6 0.643 -10.868 15.686 1.00 0.32 H ATOM 100 NH2 ARG 6 -1.780 -11.056 15.295 1.00 -0.86 N ATOM 101 1HH2 ARG 6 -2.765 -11.025 15.118 1.00 0.32 H ATOM 102 2HH2 ARG 6 -1.292 -11.930 15.354 1.00 0.32 H ATOM 103 N GLY 7 -1.767 -4.061 12.193 1.00 -0.42 N ATOM 104 H GLY 7 -2.664 -3.662 12.439 1.00 0.27 H ATOM 105 CA GLY 7 -0.763 -3.200 11.590 1.00 -0.03 C ATOM 106 1HA GLY 7 -0.156 -3.773 10.889 1.00 0.07 H ATOM 107 2HA GLY 7 -1.256 -2.392 11.052 1.00 0.07 H ATOM 108 C GLY 7 0.148 -2.592 12.642 1.00 0.60 C ATOM 109 O GLY 7 1.111 -1.912 12.301 1.00 -0.57 O ATOM 110 N PHE 8 -0.186 -2.784 13.915 1.00 -0.42 N ATOM 111 H PHE 8 -0.999 -3.339 14.145 1.00 0.27 H ATOM 112 CA PHE 8 0.520 -2.131 15.021 1.00 -0.00 C ATOM 113 HA PHE 8 1.420 -1.652 14.636 1.00 0.10 H ATOM 114 C PHE 8 0.925 -3.060 16.167 1.00 0.60 C ATOM 115 O PHE 8 1.568 -2.623 17.122 1.00 -0.57 O ATOM 116 CB PHE 8 -0.399 -1.049 15.599 1.00 -0.03 C ATOM 117 1HB PHE 8 -1.194 -1.539 16.161 1.00 0.03 H ATOM 118 2HB PHE 8 0.174 -0.427 16.287 1.00 0.03 H ATOM 119 CG PHE 8 -1.035 -0.176 14.550 1.00 0.01 C ATOM 120 CD1 PHE 8 -0.301 0.847 13.927 1.00 -0.13 C ATOM 121 HD1 PHE 8 0.727 1.022 14.214 1.00 0.13 H ATOM 122 CD2 PHE 8 -2.370 -0.397 14.159 1.00 -0.13 C ATOM 123 HD2 PHE 8 -2.942 -1.181 14.632 1.00 0.13 H ATOM 124 CE1 PHE 8 -0.885 1.643 12.908 1.00 -0.17 C ATOM 125 HE1 PHE 8 -0.307 2.420 12.430 1.00 0.14 H ATOM 126 CE2 PHE 8 -2.968 0.383 13.141 1.00 -0.17 C ATOM 127 HE2 PHE 8 -3.987 0.189 12.839 1.00 0.14 H ATOM 128 CZ PHE 8 -2.224 1.408 12.514 1.00 -0.11 C ATOM 129 HZ PHE 8 -2.672 2.005 11.733 1.00 0.13 H ATOM 130 N CYS 9 0.495 -4.313 16.107 1.00 -0.42 N ATOM 131 H CYS 9 0.031 -4.657 15.279 1.00 0.27 H ATOM 132 CA CYS 9 0.666 -5.293 17.178 1.00 0.02 C ATOM 133 HA CYS 9 1.596 -5.128 17.723 1.00 0.11 H ATOM 134 C CYS 9 0.702 -6.631 16.466 1.00 0.60 C ATOM 135 O CYS 9 0.175 -6.626 15.338 1.00 -0.57 O ATOM 136 OXT CYS 9 1.105 -7.668 17.020 1.00 -0.57 O ATOM 137 CB CYS 9 -0.540 -5.274 18.126 1.00 -0.12 C ATOM 138 1HB CYS 9 -1.440 -5.443 17.534 1.00 0.11 H ATOM 139 2HB CYS 9 -0.432 -6.101 18.829 1.00 0.11 H ATOM 140 SG CYS 9 -0.735 -3.733 19.057 1.00 -0.31 S ATOM 141 HG CYS 9 0.295 -3.096 18.469 1.00 0.19 H TER 142 CYS 9 END
SEQUENCE	RCVCTRGFC
HELICITY	0.00	INSTAB. INDEX	27.30	FLEXIBILITY	14.42
a HYD. MOM.	14.16	b HYD. MOM.	3.01	c HYD. MOM	1.82
a MEAN HYD. MOM.	1.57	b MEAN HYD. MOM.	0.33	c MEAN HYD. MOM.	0.20
CHARGE pH5	2.00	CHARGE pH7	1.86	CHARGE pH9	-0.64
Δ CHARGE pH5-pH9	2.64	ISOELECTRIC POINT	8.73	BOMAN INDEX	2.29
ΔG	3	CPP	0,07	MLP	-4,30
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	Chordata	CLASS	Mammalia	ORDER	Primates
FAMILY	Cercopithecidae	GENUS	Papio	SPECIES	Papio anubis
DATE	2008
TITLE PAPER	Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes