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ID	90	NAME	Neurokinin A   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\HKTDSFVGLM.pdb REMARK YASARA Written on: Wed May 14 14:55:27 2014 REMARK YASARA Number of models: 1 REMARK YASARA Number of atoms: 159 REMARK YASARA Please address questions or suggestions to: Eliza@yasara.org REMARK YASARA SEQRES 1 10 HIS LYS THR ASP SER PHE VAL GLY LEU MET ATOM 1 N HIS 1 -9.515 -16.834 17.484 1.00 -0.35 N ATOM 2 1H HIS 1 -9.443 -17.100 18.455 1.00 -0.35 H ATOM 3 2H HIS 1 -10.489 -16.782 17.219 1.00 -0.35 H ATOM 4 3H HIS 1 -9.056 -17.526 16.907 1.00 0.28 H ATOM 5 CA HIS 1 -8.870 -15.506 17.271 1.00 -0.14 C ATOM 6 HA HIS 1 -9.396 -14.749 17.850 1.00 0.12 H ATOM 7 C HIS 1 -8.971 -15.157 15.806 1.00 0.73 C ATOM 8 O HIS 1 -9.265 -16.049 15.032 1.00 -0.59 O ATOM 9 CB HIS 1 -7.384 -15.532 17.676 1.00 -0.04 C ATOM 10 1HB HIS 1 -6.884 -16.333 17.130 1.00 0.08 H ATOM 11 2HB HIS 1 -6.925 -14.587 17.379 1.00 0.08 H ATOM 12 CG HIS 1 -7.146 -15.716 19.147 1.00 -0.00 C ATOM 13 ND1 HIS 1 -6.213 -16.614 19.667 1.00 -0.15 N ATOM 14 HD1 HIS 1 -5.606 -17.226 19.128 1.00 0.14 H ATOM 15 CD2 HIS 1 -7.666 -15.089 20.238 1.00 -0.11 C ATOM 16 HD2 HIS 1 -8.405 -14.294 20.230 1.00 0.23 H ATOM 17 CE1 HIS 1 -6.207 -16.519 20.991 1.00 -0.02 C ATOM 18 HE1 HIS 1 -5.574 -17.094 21.664 1.00 0.27 H ATOM 19 NE2 HIS 1 -7.075 -15.606 21.358 1.00 -0.17 N ATOM 20 HE2 HIS 1 -7.262 -15.319 22.319 1.00 0.14 H ATOM 21 N LYS 2 -8.722 -13.911 15.426 1.00 -0.35 N ATOM 22 H LYS 2 -8.444 -13.205 16.102 1.00 0.28 H ATOM 23 CA LYS 2 -8.712 -13.466 14.031 1.00 -0.24 C ATOM 24 HA LYS 2 -8.568 -14.292 13.331 1.00 0.14 H ATOM 25 C LYS 2 -7.497 -12.559 14.045 1.00 0.73 C ATOM 26 O LYS 2 -6.995 -12.293 15.136 1.00 -0.59 O ATOM 27 CB LYS 2 -9.969 -12.659 13.686 1.00 -0.01 C ATOM 28 1HB LYS 2 -10.120 -11.921 14.474 1.00 0.04 H ATOM 29 2HB LYS 2 -9.786 -12.126 12.754 1.00 0.04 H ATOM 30 CG LYS 2 -11.255 -13.479 13.528 1.00 0.02 C ATOM 31 1HG LYS 2 -11.163 -14.132 12.660 1.00 0.01 H ATOM 32 2HG LYS 2 -11.390 -14.094 14.417 1.00 0.01 H ATOM 33 CD LYS 2 -12.495 -12.587 13.372 1.00 -0.05 C ATOM 34 1HD LYS 2 -13.390 -13.207 13.438 1.00 0.06 H ATOM 35 2HD LYS 2 -12.510 -11.886 14.206 1.00 0.06 H ATOM 36 CE LYS 2 -12.542 -11.791 12.059 1.00 -0.01 C ATOM 37 1HE LYS 2 -11.532 -11.672 11.665 1.00 0.11 H ATOM 38 2HE LYS 2 -13.145 -12.327 11.324 1.00 0.11 H ATOM 39 NZ LYS 2 -13.108 -10.422 12.305 1.00 -0.38 N ATOM 40 1HZ LYS 2 -14.047 -10.480 12.667 1.00 0.17 H ATOM 41 2HZ LYS 2 -12.515 -9.945 12.989 1.00 0.17 H ATOM 42 3HZ LYS 2 -13.090 -9.879 11.454 1.00 0.17 H ATOM 43 N THR 3 -7.070 -12.056 12.901 1.00 -0.42 N ATOM 44 H THR 3 -7.545 -12.275 12.034 1.00 0.27 H ATOM 45 CA THR 3 -5.925 -11.152 12.784 1.00 -0.04 C ATOM 46 HA THR 3 -5.155 -11.407 13.512 1.00 0.10 H ATOM 47 C THR 3 -6.324 -9.692 12.997 1.00 0.60 C ATOM 48 O THR 3 -5.578 -8.778 12.663 1.00 -0.57 O ATOM 49 CB THR 3 -5.360 -11.286 11.362 1.00 0.37 C ATOM 50 HB THR 3 -4.657 -10.481 11.150 1.00 0.00 H ATOM 51 OG1 THR 3 -6.461 -11.259 10.449 1.00 -0.68 O ATOM 52 HG1 THR 3 -6.122 -11.016 9.582 1.00 0.41 H ATOM 53 CG2 THR 3 -4.666 -12.625 11.164 1.00 -0.24 C ATOM 54 1HG2 THR 3 -5.374 -13.445 11.275 1.00 0.06 H ATOM 55 2HG2 THR 3 -4.240 -12.662 10.161 1.00 0.06 H ATOM 56 3HG2 THR 3 -3.859 -12.736 11.889 1.00 0.06 H ATOM 57 N ASP 4 -7.502 -9.478 13.567 1.00 -0.52 N ATOM 58 H ASP 4 -8.037 -10.264 13.886 1.00 0.29 H ATOM 59 CA ASP 4 -8.108 -8.148 13.700 1.00 0.04 C ATOM 60 HA ASP 4 -8.301 -7.745 12.706 1.00 0.09 H ATOM 61 C ASP 4 -7.196 -7.184 14.441 1.00 0.54 C ATOM 62 O ASP 4 -7.085 -6.018 14.087 1.00 -0.58 O ATOM 63 CB ASP 4 -9.430 -8.233 14.470 1.00 -0.03 C ATOM 64 1HB ASP 4 -9.234 -8.668 15.450 1.00 -0.01 H ATOM 65 2HB ASP 4 -9.824 -7.226 14.608 1.00 -0.01 H ATOM 66 CG ASP 4 -10.473 -9.080 13.769 1.00 0.80 C ATOM 67 OD1 ASP 4 -11.392 -9.564 14.458 1.00 -0.55 O ATOM 68 OD2 ASP 4 -10.367 -9.353 12.557 1.00 -0.55 O ATOM 69 N SER 5 -6.469 -7.708 15.417 1.00 -0.42 N ATOM 70 H SER 5 -6.577 -8.684 15.641 1.00 0.27 H ATOM 71 CA SER 5 -5.516 -6.939 16.210 1.00 -0.03 C ATOM 72 HA SER 5 -6.057 -6.139 16.716 1.00 0.08 H ATOM 73 C SER 5 -4.363 -6.308 15.431 1.00 0.60 C ATOM 74 O SER 5 -3.613 -5.508 15.978 1.00 -0.57 O ATOM 75 CB SER 5 -4.925 -7.880 17.255 1.00 0.21 C ATOM 76 1HB SER 5 -4.239 -8.571 16.763 1.00 0.04 H ATOM 77 2HB SER 5 -4.382 -7.306 18.007 1.00 0.04 H ATOM 78 OG SER 5 -5.975 -8.622 17.858 1.00 -0.65 O ATOM 79 HG SER 5 -6.509 -8.014 18.379 1.00 0.43 H ATOM 80 N PHE 6 -4.212 -6.683 14.169 1.00 -0.42 N ATOM 81 H PHE 6 -4.839 -7.379 13.780 1.00 0.27 H ATOM 82 CA PHE 6 -3.155 -6.158 13.313 1.00 -0.00 C ATOM 83 HA PHE 6 -2.512 -5.503 13.899 1.00 0.10 H ATOM 84 C PHE 6 -3.690 -5.366 12.123 1.00 0.60 C ATOM 85 O PHE 6 -2.927 -4.684 11.451 1.00 -0.57 O ATOM 86 CB PHE 6 -2.318 -7.336 12.813 1.00 -0.03 C ATOM 87 1HB PHE 6 -2.876 -7.846 12.028 1.00 0.03 H ATOM 88 2HB PHE 6 -1.390 -6.956 12.383 1.00 0.03 H ATOM 89 CG PHE 6 -2.005 -8.341 13.890 1.00 0.01 C ATOM 90 CD1 PHE 6 -1.212 -7.988 14.996 1.00 -0.13 C ATOM 91 HD1 PHE 6 -0.782 -6.998 15.058 1.00 0.13 H ATOM 92 CD2 PHE 6 -2.548 -9.637 13.822 1.00 -0.13 C ATOM 93 HD2 PHE 6 -3.143 -9.922 12.969 1.00 0.13 H ATOM 94 CE1 PHE 6 -0.982 -8.912 16.046 1.00 -0.17 C ATOM 95 HE1 PHE 6 -0.378 -8.626 16.895 1.00 0.14 H ATOM 96 CE2 PHE 6 -2.331 -10.573 14.863 1.00 -0.17 C ATOM 97 HE2 PHE 6 -2.754 -11.564 14.800 1.00 0.14 H ATOM 98 CZ PHE 6 -1.549 -10.206 15.982 1.00 -0.11 C ATOM 99 HZ PHE 6 -1.377 -10.912 16.781 1.00 0.13 H ATOM 100 N VAL 7 -4.985 -5.484 11.842 1.00 -0.42 N ATOM 101 H VAL 7 -5.573 -6.054 12.433 1.00 0.27 H ATOM 102 CA VAL 7 -5.581 -4.857 10.650 1.00 -0.09 C ATOM 103 HA VAL 7 -4.819 -4.243 10.171 1.00 0.10 H ATOM 104 C VAL 7 -6.770 -3.931 10.921 1.00 0.60 C ATOM 105 O VAL 7 -7.221 -3.227 10.027 1.00 -0.57 O ATOM 106 CB VAL 7 -6.019 -5.933 9.603 1.00 0.30 C ATOM 107 HB VAL 7 -6.375 -5.418 8.712 1.00 -0.03 H ATOM 108 CG1 VAL 7 -4.826 -6.818 9.195 1.00 -0.32 C ATOM 109 1HG1 VAL 7 -5.113 -7.454 8.359 1.00 0.08 H ATOM 110 2HG1 VAL 7 -3.992 -6.186 8.884 1.00 0.08 H ATOM 111 3HG1 VAL 7 -4.509 -7.443 10.031 1.00 0.08 H ATOM 112 CG2 VAL 7 -7.157 -6.829 10.125 1.00 -0.32 C ATOM 113 1HG2 VAL 7 -6.834 -7.383 11.001 1.00 0.08 H ATOM 114 2HG2 VAL 7 -8.027 -6.222 10.379 1.00 0.08 H ATOM 115 3HG2 VAL 7 -7.450 -7.536 9.349 1.00 0.08 H ATOM 116 N GLY 8 -7.288 -3.947 12.141 1.00 -0.42 N ATOM 117 H GLY 8 -6.913 -4.568 12.850 1.00 0.27 H ATOM 118 CA GLY 8 -8.450 -3.149 12.504 1.00 -0.03 C ATOM 119 1HA GLY 8 -8.391 -2.162 12.042 1.00 0.07 H ATOM 120 2HA GLY 8 -9.358 -3.653 12.175 1.00 0.07 H ATOM 121 C GLY 8 -8.489 -2.993 14.009 1.00 0.60 C ATOM 122 O GLY 8 -9.525 -3.134 14.650 1.00 -0.57 O ATOM 123 N LEU 9 -7.308 -2.782 14.573 1.00 -0.42 N ATOM 124 H LEU 9 -6.503 -2.689 13.978 1.00 0.27 H ATOM 125 CA LEU 9 -7.134 -2.660 16.021 1.00 -0.05 C ATOM 126 HA LEU 9 -7.577 -3.524 16.514 1.00 0.09 H ATOM 127 C LEU 9 -7.798 -1.393 16.553 1.00 0.60 C ATOM 128 O LEU 9 -8.320 -1.369 17.666 1.00 -0.57 O ATOM 129 CB LEU 9 -5.632 -2.597 16.328 1.00 -0.11 C ATOM 130 1HB LEU 9 -5.168 -3.473 15.885 1.00 0.05 H ATOM 131 2HB LEU 9 -5.232 -1.721 15.817 1.00 0.05 H ATOM 132 CG LEU 9 -5.186 -2.510 17.799 1.00 0.35 C ATOM 133 HG LEU 9 -5.636 -1.628 18.248 1.00 -0.04 H ATOM 134 CD1 LEU 9 -5.595 -3.730 18.626 1.00 -0.41 C ATOM 135 1HD1 LEU 9 -5.141 -4.628 18.211 1.00 0.10 H ATOM 136 2HD1 LEU 9 -5.264 -3.599 19.656 1.00 0.10 H ATOM 137 3HD1 LEU 9 -6.681 -3.827 18.622 1.00 0.10 H ATOM 138 CD2 LEU 9 -3.668 -2.343 17.859 1.00 -0.41 C ATOM 139 1HD2 LEU 9 -3.177 -3.210 17.409 1.00 0.10 H ATOM 140 2HD2 LEU 9 -3.377 -1.443 17.318 1.00 0.10 H ATOM 141 3HD2 LEU 9 -3.350 -2.246 18.896 1.00 0.10 H ATOM 142 N MET 10 -7.731 -0.356 15.731 1.00 -0.42 N ATOM 143 H MET 10 -7.360 -0.487 14.796 1.00 0.27 H ATOM 144 CA MET 10 -8.239 0.991 15.976 1.00 -0.02 C ATOM 145 HA MET 10 -9.142 0.988 16.584 1.00 0.09 H ATOM 146 C MET 10 -8.548 1.400 14.544 1.00 0.60 C ATOM 147 O MET 10 -9.218 2.419 14.292 1.00 -0.57 O ATOM 148 OXT MET 10 -8.032 0.651 13.674 1.00 -0.57 O ATOM 149 CB MET 10 -7.159 1.924 16.541 1.00 0.03 C ATOM 150 1HB MET 10 -6.282 1.842 15.901 1.00 0.02 H ATOM 151 2HB MET 10 -7.525 2.949 16.484 1.00 0.02 H ATOM 152 CG MET 10 -6.734 1.647 17.977 1.00 0.00 C ATOM 153 1HG MET 10 -6.450 0.600 18.068 1.00 0.04 H ATOM 154 2HG MET 10 -5.865 2.263 18.207 1.00 0.04 H ATOM 155 SD MET 10 -8.030 2.022 19.182 1.00 -0.27 S ATOM 156 CE MET 10 -7.802 0.696 20.370 1.00 -0.05 C ATOM 157 1HE MET 10 -6.792 0.736 20.775 1.00 0.07 H ATOM 158 2HE MET 10 -8.526 0.804 21.176 1.00 0.07 H ATOM 159 3HE MET 10 -7.958 -0.263 19.873 1.00 0.07 H TER 160 MET 10 END
SEQUENCE	HKTDSFVGLM
HELICITY	20.00	INSTAB. INDEX	43.45	FLEXIBILITY	13.08
a HYD. MOM.	22.78	b HYD. MOM.	10.13	c HYD. MOM	1.36
a MEAN HYD. MOM.	2.28	b MEAN HYD. MOM.	1.01	c MEAN HYD. MOM.	0.14
CHARGE pH5	0.98	CHARGE pH7	0.09	CHARGE pH9	-0.20
Δ CHARGE pH5-pH9	1.18	ISOELECTRIC POINT	6.74	BOMAN INDEX	0.97
ΔG	7	CPP	-0,50	MLP	-6,24
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	Hominidae	GENUS	Homo	SPECIES	Homo sapiens
DATE	2008
TITLE PAPER	Antimicrobial activity of neuropeptides against a range of micro-organisms from skin, oral, respiratory and gastrointestinal tract sites.