USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 ASN : amide:sc= -2.42 K(o=-4.1,f=-3.5) USER MOD Set 1.2: A 48 GLN : amide:sc= -1.73! K(o=-4.1!,f=-2.2) USER MOD Set 2.1: A 17 GLN : amide:sc= -4.58! C(o=-7.1!,f=-9.6!) USER MOD Set 2.2: A 25 GLN : amide:sc= -2.53 X(o=-7.1,f=-7.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -136:sc= -0.144 (180deg=-1.38) USER MOD Single : A 22 ASN : amide:sc= 0.0641 K(o=0.064,f=-6.3!) USER MOD Single : A 23 MET CE :methyl -173:sc= -0.32 (180deg=-0.413) USER MOD Single : A 30 SER OG : rot -20:sc= 0.152 USER MOD Single : A 35 GLN : amide:sc= -3.23! C(o=-3.2!,f=-7.2!) USER MOD Single : A 38 ASN : amide:sc= -0.4 K(o=-0.4,f=-7.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 74:sc= 0.535 USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.622 -3.801 10.123 1.00 0.00 N ATOM 78 CA SER A 9 -3.177 -5.115 9.843 1.00 0.00 C ATOM 79 C SER A 9 -2.290 -5.855 8.840 1.00 0.00 C ATOM 80 O SER A 9 -1.615 -5.230 8.024 1.00 0.00 O ATOM 81 CB SER A 9 -4.607 -5.006 9.309 1.00 0.00 C ATOM 82 OG SER A 9 -5.575 -5.310 10.310 1.00 0.00 O ATOM 0 HA SER A 9 -3.208 -5.679 10.775 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.778 -3.997 8.934 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.732 -5.685 8.466 1.00 0.00 H new ATOM 0 HG SER A 9 -6.475 -5.228 9.931 1.00 0.00 H new ATOM 88 N GLU A 10 -2.321 -7.176 8.934 1.00 0.00 N ATOM 89 CA GLU A 10 -1.529 -8.009 8.045 1.00 0.00 C ATOM 90 C GLU A 10 -2.304 -8.299 6.759 1.00 0.00 C ATOM 91 O GLU A 10 -1.708 -8.568 5.717 1.00 0.00 O ATOM 92 CB GLU A 10 -1.109 -9.307 8.738 1.00 0.00 C ATOM 93 CG GLU A 10 -0.098 -10.079 7.889 1.00 0.00 C ATOM 94 CD GLU A 10 0.521 -11.230 8.685 1.00 0.00 C ATOM 95 OE1 GLU A 10 -0.191 -12.242 8.866 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.691 -11.072 9.096 1.00 0.00 O ATOM 0 H GLU A 10 -2.882 -7.690 9.613 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.621 -7.466 7.784 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.674 -9.080 9.711 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.987 -9.928 8.919 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.590 -10.471 6.999 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.687 -9.404 7.549 1.00 0.00 H new ATOM 103 N GLU A 11 -3.623 -8.236 6.873 1.00 0.00 N ATOM 104 CA GLU A 11 -4.486 -8.489 5.733 1.00 0.00 C ATOM 105 C GLU A 11 -4.386 -7.341 4.726 1.00 0.00 C ATOM 106 O GLU A 11 -4.098 -7.564 3.551 1.00 0.00 O ATOM 107 CB GLU A 11 -5.934 -8.704 6.177 1.00 0.00 C ATOM 108 CG GLU A 11 -6.582 -9.851 5.400 1.00 0.00 C ATOM 109 CD GLU A 11 -7.783 -9.355 4.591 1.00 0.00 C ATOM 110 OE1 GLU A 11 -7.546 -8.864 3.466 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.911 -9.479 5.116 1.00 0.00 O ATOM 0 H GLU A 11 -4.115 -8.013 7.739 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.151 -9.405 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.962 -8.922 7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.505 -7.788 6.024 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.849 -10.301 4.731 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.902 -10.629 6.093 1.00 0.00 H new ATOM 118 N ASP A 12 -4.629 -6.137 5.224 1.00 0.00 N ATOM 119 CA ASP A 12 -4.570 -4.954 4.383 1.00 0.00 C ATOM 120 C ASP A 12 -3.194 -4.873 3.719 1.00 0.00 C ATOM 121 O ASP A 12 -3.092 -4.596 2.525 1.00 0.00 O ATOM 122 CB ASP A 12 -4.772 -3.681 5.208 1.00 0.00 C ATOM 123 CG ASP A 12 -6.201 -3.134 5.213 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.049 -3.756 4.539 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.412 -2.105 5.891 1.00 0.00 O ATOM 0 H ASP A 12 -4.867 -5.956 6.199 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.362 -5.031 3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.472 -3.881 6.237 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.105 -2.909 4.826 1.00 0.00 H new ATOM 130 N LEU A 13 -2.170 -5.121 4.522 1.00 0.00 N ATOM 131 CA LEU A 13 -0.804 -5.080 4.027 1.00 0.00 C ATOM 132 C LEU A 13 -0.661 -6.055 2.856 1.00 0.00 C ATOM 133 O LEU A 13 -0.522 -5.635 1.708 1.00 0.00 O ATOM 134 CB LEU A 13 0.186 -5.337 5.165 1.00 0.00 C ATOM 135 CG LEU A 13 1.200 -4.224 5.435 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.762 -4.327 6.854 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.307 -4.223 4.379 1.00 0.00 C ATOM 0 H LEU A 13 -2.258 -5.351 5.512 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.566 -4.087 3.646 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.380 -5.515 6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.733 -6.254 4.945 1.00 0.00 H new ATOM 0 HG LEU A 13 0.684 -3.267 5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.480 -3.524 7.020 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.949 -4.241 7.575 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.258 -5.289 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.014 -3.422 4.594 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.827 -5.181 4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.869 -4.065 3.393 1.00 0.00 H new ATOM 149 N LYS A 14 -0.701 -7.337 3.186 1.00 0.00 N ATOM 150 CA LYS A 14 -0.577 -8.374 2.176 1.00 0.00 C ATOM 151 C LYS A 14 -1.348 -7.954 0.923 1.00 0.00 C ATOM 152 O LYS A 14 -0.916 -8.225 -0.196 1.00 0.00 O ATOM 153 CB LYS A 14 -1.013 -9.728 2.742 1.00 0.00 C ATOM 154 CG LYS A 14 0.176 -10.683 2.857 1.00 0.00 C ATOM 155 CD LYS A 14 0.739 -10.688 4.280 1.00 0.00 C ATOM 156 CE LYS A 14 1.779 -11.798 4.454 1.00 0.00 C ATOM 157 NZ LYS A 14 3.147 -11.236 4.417 1.00 0.00 N ATOM 0 H LYS A 14 -0.818 -7.682 4.139 1.00 0.00 H new ATOM 0 HA LYS A 14 0.465 -8.498 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.467 -9.587 3.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.775 -10.167 2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.134 -11.691 2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.955 -10.386 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.193 -9.722 4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.071 -10.829 4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.616 -12.312 5.401 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.663 -12.540 3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.840 -12.002 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.305 -10.766 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.259 -10.545 5.186 1.00 0.00 H new ATOM 171 N ALA A 15 -2.477 -7.299 1.154 1.00 0.00 N ATOM 172 CA ALA A 15 -3.312 -6.839 0.057 1.00 0.00 C ATOM 173 C ALA A 15 -2.507 -5.883 -0.825 1.00 0.00 C ATOM 174 O ALA A 15 -2.320 -6.138 -2.014 1.00 0.00 O ATOM 175 CB ALA A 15 -4.579 -6.189 0.618 1.00 0.00 C ATOM 0 H ALA A 15 -2.833 -7.076 2.084 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.624 -7.677 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.206 -5.844 -0.204 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.130 -6.918 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.305 -5.341 1.246 1.00 0.00 H new ATOM 181 N ILE A 16 -2.053 -4.802 -0.209 1.00 0.00 N ATOM 182 CA ILE A 16 -1.272 -3.806 -0.923 1.00 0.00 C ATOM 183 C ILE A 16 -0.082 -4.487 -1.602 1.00 0.00 C ATOM 184 O ILE A 16 0.165 -4.276 -2.788 1.00 0.00 O ATOM 185 CB ILE A 16 -0.874 -2.664 0.014 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.111 -1.989 0.612 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.037 -1.662 -0.698 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.745 -1.176 1.856 1.00 0.00 C ATOM 0 H ILE A 16 -2.211 -4.594 0.777 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.870 -3.348 -1.711 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.304 -3.085 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.569 -1.336 -0.132 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.852 -2.745 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.305 -0.861 -0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.942 -2.168 -1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.485 -1.242 -1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.642 -0.707 2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.310 -1.836 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.022 -0.405 1.587 1.00 0.00 H new ATOM 200 N GLN A 17 0.623 -5.291 -0.820 1.00 0.00 N ATOM 201 CA GLN A 17 1.781 -6.005 -1.330 1.00 0.00 C ATOM 202 C GLN A 17 1.471 -6.607 -2.702 1.00 0.00 C ATOM 203 O GLN A 17 2.219 -6.403 -3.657 1.00 0.00 O ATOM 204 CB GLN A 17 2.237 -7.085 -0.347 1.00 0.00 C ATOM 205 CG GLN A 17 3.645 -6.792 0.175 1.00 0.00 C ATOM 206 CD GLN A 17 4.684 -7.666 -0.531 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.972 -8.781 -0.128 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.229 -7.098 -1.603 1.00 0.00 N ATOM 0 H GLN A 17 0.415 -5.464 0.163 1.00 0.00 H new ATOM 0 HA GLN A 17 2.600 -5.295 -1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.539 -7.139 0.489 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.222 -8.058 -0.838 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.883 -5.740 0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.683 -6.971 1.249 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.942 -6.161 -1.885 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.934 -7.600 -2.143 1.00 0.00 H new ATOM 217 N ASP A 18 0.368 -7.339 -2.756 1.00 0.00 N ATOM 218 CA ASP A 18 -0.051 -7.972 -3.995 1.00 0.00 C ATOM 219 C ASP A 18 -0.080 -6.928 -5.112 1.00 0.00 C ATOM 220 O ASP A 18 0.404 -7.180 -6.215 1.00 0.00 O ATOM 221 CB ASP A 18 -1.455 -8.564 -3.864 1.00 0.00 C ATOM 222 CG ASP A 18 -1.707 -9.822 -4.697 1.00 0.00 C ATOM 223 OD1 ASP A 18 -1.202 -9.856 -5.840 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.400 -10.721 -4.173 1.00 0.00 O ATOM 0 H ASP A 18 -0.249 -7.508 -1.961 1.00 0.00 H new ATOM 0 HA ASP A 18 0.656 -8.770 -4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.638 -8.798 -2.815 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.182 -7.804 -4.152 1.00 0.00 H new ATOM 229 N MET A 19 -0.651 -5.777 -4.788 1.00 0.00 N ATOM 230 CA MET A 19 -0.750 -4.693 -5.751 1.00 0.00 C ATOM 231 C MET A 19 0.633 -4.135 -6.092 1.00 0.00 C ATOM 232 O MET A 19 0.895 -3.772 -7.237 1.00 0.00 O ATOM 233 CB MET A 19 -1.624 -3.577 -5.176 1.00 0.00 C ATOM 234 CG MET A 19 -3.110 -3.891 -5.365 1.00 0.00 C ATOM 235 SD MET A 19 -3.766 -2.940 -6.726 1.00 0.00 S ATOM 236 CE MET A 19 -3.657 -1.297 -6.036 1.00 0.00 C ATOM 0 H MET A 19 -1.050 -5.571 -3.872 1.00 0.00 H new ATOM 0 HA MET A 19 -1.199 -5.083 -6.664 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.407 -3.451 -4.115 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.383 -2.633 -5.665 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.244 -4.956 -5.557 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.658 -3.660 -4.452 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.576 -0.751 -6.249 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.516 -1.364 -4.957 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.812 -0.771 -6.480 1.00 0.00 H new ATOM 246 N PHE A 20 1.482 -4.084 -5.075 1.00 0.00 N ATOM 247 CA PHE A 20 2.832 -3.575 -5.253 1.00 0.00 C ATOM 248 C PHE A 20 3.864 -4.554 -4.690 1.00 0.00 C ATOM 249 O PHE A 20 4.431 -4.320 -3.624 1.00 0.00 O ATOM 250 CB PHE A 20 2.919 -2.259 -4.478 1.00 0.00 C ATOM 251 CG PHE A 20 1.820 -1.255 -4.830 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.668 -0.836 -6.115 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.994 -0.783 -3.859 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.648 0.096 -6.442 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.027 0.149 -4.185 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.178 0.569 -5.470 1.00 0.00 C ATOM 0 H PHE A 20 1.261 -4.386 -4.126 1.00 0.00 H new ATOM 0 HA PHE A 20 3.042 -3.437 -6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.872 -2.474 -3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.890 -1.801 -4.668 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.323 -1.212 -6.887 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.114 -1.117 -2.839 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.528 0.429 -7.462 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.683 0.524 -3.413 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.954 1.278 -5.719 1.00 0.00 H new ATOM 266 N PRO A 21 4.083 -5.660 -5.452 1.00 0.00 N ATOM 267 CA PRO A 21 5.037 -6.675 -5.040 1.00 0.00 C ATOM 268 C PRO A 21 6.474 -6.198 -5.259 1.00 0.00 C ATOM 269 O PRO A 21 7.376 -6.567 -4.509 1.00 0.00 O ATOM 270 CB PRO A 21 4.687 -7.902 -5.866 1.00 0.00 C ATOM 271 CG PRO A 21 3.858 -7.395 -7.035 1.00 0.00 C ATOM 272 CD PRO A 21 3.430 -5.971 -6.720 1.00 0.00 C ATOM 0 HA PRO A 21 4.980 -6.898 -3.975 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.587 -8.407 -6.216 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.126 -8.625 -5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.440 -7.424 -7.956 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.986 -8.031 -7.189 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.740 -5.281 -7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.346 -5.892 -6.637 1.00 0.00 H new ATOM 280 N ASN A 22 6.643 -5.384 -6.291 1.00 0.00 N ATOM 281 CA ASN A 22 7.955 -4.852 -6.618 1.00 0.00 C ATOM 282 C ASN A 22 8.448 -3.978 -5.463 1.00 0.00 C ATOM 283 O ASN A 22 9.584 -4.120 -5.014 1.00 0.00 O ATOM 284 CB ASN A 22 7.899 -3.985 -7.877 1.00 0.00 C ATOM 285 CG ASN A 22 6.652 -3.098 -7.878 1.00 0.00 C ATOM 286 OD1 ASN A 22 5.528 -3.564 -7.791 1.00 0.00 O ATOM 287 ND2 ASN A 22 6.913 -1.798 -7.982 1.00 0.00 N ATOM 0 H ASN A 22 5.893 -5.080 -6.912 1.00 0.00 H new ATOM 0 HA ASN A 22 8.627 -5.693 -6.789 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.792 -3.363 -7.934 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.897 -4.622 -8.762 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.148 -1.123 -7.992 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.878 -1.476 -8.051 1.00 0.00 H new ATOM 294 N MET A 23 7.570 -3.092 -5.017 1.00 0.00 N ATOM 295 CA MET A 23 7.902 -2.195 -3.923 1.00 0.00 C ATOM 296 C MET A 23 8.455 -2.971 -2.726 1.00 0.00 C ATOM 297 O MET A 23 8.529 -4.198 -2.757 1.00 0.00 O ATOM 298 CB MET A 23 6.652 -1.423 -3.498 1.00 0.00 C ATOM 299 CG MET A 23 6.324 -0.315 -4.501 1.00 0.00 C ATOM 300 SD MET A 23 7.336 1.120 -4.178 1.00 0.00 S ATOM 301 CE MET A 23 6.427 1.841 -2.822 1.00 0.00 C ATOM 0 H MET A 23 6.629 -2.976 -5.393 1.00 0.00 H new ATOM 0 HA MET A 23 8.669 -1.501 -4.267 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.807 -2.107 -3.418 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.806 -0.990 -2.510 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.496 -0.670 -5.517 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.269 -0.050 -4.430 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.852 2.814 -2.576 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.382 1.963 -3.108 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.491 1.187 -1.952 1.00 0.00 H new ATOM 311 N ASP A 24 8.830 -2.223 -1.698 1.00 0.00 N ATOM 312 CA ASP A 24 9.373 -2.825 -0.493 1.00 0.00 C ATOM 313 C ASP A 24 8.254 -2.996 0.536 1.00 0.00 C ATOM 314 O ASP A 24 7.451 -2.087 0.742 1.00 0.00 O ATOM 315 CB ASP A 24 10.454 -1.937 0.127 1.00 0.00 C ATOM 316 CG ASP A 24 11.578 -2.690 0.841 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.550 -3.053 0.144 1.00 0.00 O ATOM 318 OD2 ASP A 24 11.441 -2.886 2.068 1.00 0.00 O ATOM 0 H ASP A 24 8.768 -1.205 -1.675 1.00 0.00 H new ATOM 0 HA ASP A 24 9.808 -3.787 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.892 -1.321 -0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.982 -1.259 0.838 1.00 0.00 H new ATOM 323 N GLN A 25 8.237 -4.168 1.155 1.00 0.00 N ATOM 324 CA GLN A 25 7.229 -4.469 2.157 1.00 0.00 C ATOM 325 C GLN A 25 7.326 -3.482 3.322 1.00 0.00 C ATOM 326 O GLN A 25 6.365 -2.776 3.624 1.00 0.00 O ATOM 327 CB GLN A 25 7.361 -5.912 2.650 1.00 0.00 C ATOM 328 CG GLN A 25 6.700 -6.887 1.673 1.00 0.00 C ATOM 329 CD GLN A 25 5.841 -7.911 2.418 1.00 0.00 C ATOM 330 OE1 GLN A 25 4.875 -7.581 3.086 1.00 0.00 O ATOM 331 NE2 GLN A 25 6.245 -9.169 2.266 1.00 0.00 N ATOM 0 H GLN A 25 8.905 -4.919 0.982 1.00 0.00 H new ATOM 0 HA GLN A 25 6.246 -4.364 1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.415 -6.166 2.766 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.900 -6.008 3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.082 -6.335 0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.466 -7.402 1.094 1.00 0.00 H new ATOM 0 HE21 GLN A 25 7.063 -9.376 1.692 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.737 -9.926 2.723 1.00 0.00 H new ATOM 340 N GLU A 26 8.496 -3.463 3.944 1.00 0.00 N ATOM 341 CA GLU A 26 8.731 -2.573 5.069 1.00 0.00 C ATOM 342 C GLU A 26 8.206 -1.171 4.755 1.00 0.00 C ATOM 343 O GLU A 26 7.830 -0.428 5.661 1.00 0.00 O ATOM 344 CB GLU A 26 10.216 -2.533 5.435 1.00 0.00 C ATOM 345 CG GLU A 26 10.405 -2.460 6.951 1.00 0.00 C ATOM 346 CD GLU A 26 11.657 -1.655 7.309 1.00 0.00 C ATOM 347 OE1 GLU A 26 12.726 -1.995 6.759 1.00 0.00 O ATOM 348 OE2 GLU A 26 11.515 -0.719 8.125 1.00 0.00 O ATOM 0 H GLU A 26 9.291 -4.049 3.690 1.00 0.00 H new ATOM 0 HA GLU A 26 8.188 -2.958 5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.714 -3.421 5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.687 -1.670 4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.529 -2.000 7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.486 -3.467 7.360 1.00 0.00 H new ATOM 355 N VAL A 27 8.196 -0.851 3.470 1.00 0.00 N ATOM 356 CA VAL A 27 7.722 0.449 3.025 1.00 0.00 C ATOM 357 C VAL A 27 6.193 0.441 2.979 1.00 0.00 C ATOM 358 O VAL A 27 5.547 1.324 3.542 1.00 0.00 O ATOM 359 CB VAL A 27 8.359 0.806 1.681 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.740 2.080 1.102 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.877 0.945 1.813 1.00 0.00 C ATOM 0 H VAL A 27 8.509 -1.470 2.722 1.00 0.00 H new ATOM 0 HA VAL A 27 8.022 1.226 3.728 1.00 0.00 H new ATOM 0 HB VAL A 27 8.157 -0.010 0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.211 2.311 0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.671 1.930 0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.897 2.908 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.305 1.199 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.109 1.733 2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.300 0.002 2.160 1.00 0.00 H new ATOM 371 N ILE A 28 5.658 -0.565 2.304 1.00 0.00 N ATOM 372 CA ILE A 28 4.217 -0.699 2.177 1.00 0.00 C ATOM 373 C ILE A 28 3.584 -0.698 3.570 1.00 0.00 C ATOM 374 O ILE A 28 2.455 -0.242 3.742 1.00 0.00 O ATOM 375 CB ILE A 28 3.865 -1.932 1.342 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.267 -1.737 -0.121 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.384 -2.288 1.488 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.539 -3.082 -0.799 1.00 0.00 C ATOM 0 H ILE A 28 6.197 -1.296 1.839 1.00 0.00 H new ATOM 0 HA ILE A 28 3.801 0.152 1.637 1.00 0.00 H new ATOM 0 HB ILE A 28 4.438 -2.777 1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.474 -1.211 -0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.157 -1.111 -0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.160 -3.168 0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.162 -2.499 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.773 -1.451 1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.823 -2.915 -1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.349 -3.594 -0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.639 -3.696 -0.763 1.00 0.00 H new ATOM 390 N ARG A 29 4.340 -1.213 4.528 1.00 0.00 N ATOM 391 CA ARG A 29 3.868 -1.277 5.901 1.00 0.00 C ATOM 392 C ARG A 29 4.135 0.049 6.617 1.00 0.00 C ATOM 393 O ARG A 29 3.450 0.387 7.581 1.00 0.00 O ATOM 394 CB ARG A 29 4.553 -2.410 6.667 1.00 0.00 C ATOM 395 CG ARG A 29 4.682 -2.067 8.153 1.00 0.00 C ATOM 396 CD ARG A 29 4.976 -3.320 8.981 1.00 0.00 C ATOM 397 NE ARG A 29 5.396 -2.936 10.347 1.00 0.00 N ATOM 398 CZ ARG A 29 4.554 -2.514 11.301 1.00 0.00 C ATOM 399 NH1 ARG A 29 3.243 -2.419 11.042 1.00 0.00 N ATOM 400 NH2 ARG A 29 5.024 -2.188 12.512 1.00 0.00 N ATOM 0 H ARG A 29 5.276 -1.590 4.381 1.00 0.00 H new ATOM 0 HA ARG A 29 2.795 -1.469 5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.981 -3.330 6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.541 -2.594 6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.480 -1.338 8.294 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.761 -1.603 8.504 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.089 -3.951 9.028 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.760 -3.907 8.502 1.00 0.00 H new ATOM 0 HE ARG A 29 6.388 -2.996 10.577 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.886 -2.668 10.119 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.602 -2.098 11.767 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.022 -2.261 12.708 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.384 -1.867 13.238 1.00 0.00 H new ATOM 414 N SER A 30 5.132 0.764 6.117 1.00 0.00 N ATOM 415 CA SER A 30 5.498 2.045 6.697 1.00 0.00 C ATOM 416 C SER A 30 4.466 3.107 6.312 1.00 0.00 C ATOM 417 O SER A 30 4.413 4.175 6.921 1.00 0.00 O ATOM 418 CB SER A 30 6.896 2.474 6.246 1.00 0.00 C ATOM 419 OG SER A 30 7.238 3.770 6.730 1.00 0.00 O ATOM 0 H SER A 30 5.698 0.481 5.317 1.00 0.00 H new ATOM 0 HA SER A 30 5.513 1.939 7.782 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.629 1.749 6.600 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.943 2.469 5.157 1.00 0.00 H new ATOM 0 HG SER A 30 6.422 4.254 6.974 1.00 0.00 H new ATOM 425 N VAL A 31 3.673 2.778 5.304 1.00 0.00 N ATOM 426 CA VAL A 31 2.646 3.691 4.831 1.00 0.00 C ATOM 427 C VAL A 31 1.326 3.376 5.537 1.00 0.00 C ATOM 428 O VAL A 31 0.689 4.268 6.096 1.00 0.00 O ATOM 429 CB VAL A 31 2.541 3.616 3.306 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.375 4.464 2.794 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.855 4.035 2.645 1.00 0.00 C ATOM 0 H VAL A 31 3.720 1.892 4.801 1.00 0.00 H new ATOM 0 HA VAL A 31 2.908 4.720 5.075 1.00 0.00 H new ATOM 0 HB VAL A 31 2.345 2.579 3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.323 4.393 1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.443 4.100 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.527 5.504 3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.753 3.973 1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.094 5.060 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.655 3.371 2.973 1.00 0.00 H new ATOM 441 N LEU A 32 0.953 2.106 5.488 1.00 0.00 N ATOM 442 CA LEU A 32 -0.280 1.663 6.117 1.00 0.00 C ATOM 443 C LEU A 32 -0.295 2.118 7.577 1.00 0.00 C ATOM 444 O LEU A 32 -1.333 2.532 8.091 1.00 0.00 O ATOM 445 CB LEU A 32 -0.458 0.153 5.941 1.00 0.00 C ATOM 446 CG LEU A 32 -1.532 -0.501 6.813 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.905 -0.423 6.141 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.149 -1.939 7.168 1.00 0.00 C ATOM 0 H LEU A 32 1.483 1.369 5.022 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.142 2.121 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.696 -0.046 4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.496 -0.332 6.149 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.598 0.055 7.748 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.651 -0.895 6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.173 0.621 5.981 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.871 -0.940 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.929 -2.381 7.788 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.038 -2.522 6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.206 -1.940 7.715 1.00 0.00 H new ATOM 460 N GLU A 33 0.868 2.027 8.204 1.00 0.00 N ATOM 461 CA GLU A 33 1.002 2.424 9.596 1.00 0.00 C ATOM 462 C GLU A 33 0.944 3.948 9.720 1.00 0.00 C ATOM 463 O GLU A 33 0.403 4.475 10.691 1.00 0.00 O ATOM 464 CB GLU A 33 2.293 1.873 10.202 1.00 0.00 C ATOM 465 CG GLU A 33 1.996 0.755 11.204 1.00 0.00 C ATOM 466 CD GLU A 33 2.147 1.254 12.643 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.310 1.449 13.057 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.095 1.430 13.295 1.00 0.00 O ATOM 0 H GLU A 33 1.727 1.684 7.774 1.00 0.00 H new ATOM 0 HA GLU A 33 0.168 2.001 10.156 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.938 1.494 9.409 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.837 2.676 10.699 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.984 0.382 11.049 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.673 -0.082 11.032 1.00 0.00 H new ATOM 475 N ALA A 34 1.509 4.613 8.723 1.00 0.00 N ATOM 476 CA ALA A 34 1.529 6.066 8.709 1.00 0.00 C ATOM 477 C ALA A 34 0.194 6.585 8.172 1.00 0.00 C ATOM 478 O ALA A 34 -0.061 7.788 8.189 1.00 0.00 O ATOM 479 CB ALA A 34 2.720 6.552 7.879 1.00 0.00 C ATOM 0 H ALA A 34 1.956 4.172 7.919 1.00 0.00 H new ATOM 0 HA ALA A 34 1.653 6.458 9.718 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.735 7.642 7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.646 6.180 8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.628 6.180 6.858 1.00 0.00 H new ATOM 485 N GLN A 35 -0.624 5.651 7.708 1.00 0.00 N ATOM 486 CA GLN A 35 -1.927 5.999 7.167 1.00 0.00 C ATOM 487 C GLN A 35 -3.036 5.526 8.109 1.00 0.00 C ATOM 488 O GLN A 35 -4.060 5.013 7.660 1.00 0.00 O ATOM 489 CB GLN A 35 -2.112 5.415 5.765 1.00 0.00 C ATOM 490 CG GLN A 35 -1.164 6.079 4.765 1.00 0.00 C ATOM 491 CD GLN A 35 -1.618 7.504 4.442 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.777 7.765 4.161 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.644 8.408 4.496 1.00 0.00 N ATOM 0 H GLN A 35 -0.409 4.654 7.696 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.986 7.084 7.083 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.928 4.341 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.144 5.555 5.442 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.154 6.099 5.174 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.125 5.490 3.849 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.305 8.122 4.738 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.846 9.388 4.296 1.00 0.00 H new ATOM 502 N ARG A 36 -2.794 5.715 9.398 1.00 0.00 N ATOM 503 CA ARG A 36 -3.760 5.314 10.407 1.00 0.00 C ATOM 504 C ARG A 36 -4.313 3.924 10.090 1.00 0.00 C ATOM 505 O ARG A 36 -5.433 3.593 10.479 1.00 0.00 O ATOM 506 CB ARG A 36 -4.919 6.311 10.487 1.00 0.00 C ATOM 507 CG ARG A 36 -4.460 7.636 11.099 1.00 0.00 C ATOM 508 CD ARG A 36 -5.338 8.023 12.291 1.00 0.00 C ATOM 509 NE ARG A 36 -6.588 8.656 11.814 1.00 0.00 N ATOM 510 CZ ARG A 36 -7.533 9.155 12.623 1.00 0.00 C ATOM 511 NH1 ARG A 36 -7.377 9.097 13.952 1.00 0.00 N ATOM 512 NH2 ARG A 36 -8.635 9.712 12.101 1.00 0.00 N ATOM 0 H ARG A 36 -1.943 6.140 9.767 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.246 5.293 11.368 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.322 6.487 9.490 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.726 5.889 11.087 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.422 7.552 11.420 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.498 8.422 10.344 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.572 7.138 12.884 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.798 8.710 12.943 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.740 8.716 10.807 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.539 8.673 14.349 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.097 9.477 14.567 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.754 9.756 11.089 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.355 10.092 12.716 1.00 0.00 H new ATOM 526 N GLY A 37 -3.504 3.146 9.386 1.00 0.00 N ATOM 527 CA GLY A 37 -3.898 1.799 9.012 1.00 0.00 C ATOM 528 C GLY A 37 -4.923 1.823 7.876 1.00 0.00 C ATOM 529 O GLY A 37 -5.929 1.117 7.928 1.00 0.00 O ATOM 0 H GLY A 37 -2.577 3.423 9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.020 1.232 8.702 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.320 1.286 9.876 1.00 0.00 H new ATOM 533 N ASN A 38 -4.633 2.644 6.877 1.00 0.00 N ATOM 534 CA ASN A 38 -5.517 2.769 5.731 1.00 0.00 C ATOM 535 C ASN A 38 -4.897 2.048 4.533 1.00 0.00 C ATOM 536 O ASN A 38 -3.681 2.075 4.348 1.00 0.00 O ATOM 537 CB ASN A 38 -5.717 4.237 5.348 1.00 0.00 C ATOM 538 CG ASN A 38 -7.012 4.425 4.556 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.315 3.693 3.628 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.757 5.445 4.972 1.00 0.00 N ATOM 0 H ASN A 38 -3.798 3.229 6.838 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.479 2.331 5.998 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.745 4.851 6.248 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.870 4.580 4.754 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.641 5.654 4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.445 6.019 5.755 1.00 0.00 H new ATOM 547 N LYS A 39 -5.761 1.420 3.749 1.00 0.00 N ATOM 548 CA LYS A 39 -5.313 0.693 2.573 1.00 0.00 C ATOM 549 C LYS A 39 -5.335 1.627 1.362 1.00 0.00 C ATOM 550 O LYS A 39 -4.310 1.831 0.713 1.00 0.00 O ATOM 551 CB LYS A 39 -6.141 -0.580 2.383 1.00 0.00 C ATOM 552 CG LYS A 39 -5.416 -1.575 1.474 1.00 0.00 C ATOM 553 CD LYS A 39 -6.319 -2.761 1.130 1.00 0.00 C ATOM 554 CE LYS A 39 -7.209 -2.442 -0.073 1.00 0.00 C ATOM 555 NZ LYS A 39 -7.925 -3.656 -0.524 1.00 0.00 N ATOM 0 H LYS A 39 -6.769 1.399 3.905 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.283 0.360 2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.334 -1.041 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.110 -0.327 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.102 -1.074 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.512 -1.932 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.708 -3.637 0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.940 -3.011 1.990 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.927 -1.667 0.194 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.602 -2.047 -0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.524 -3.422 -1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.235 -4.384 -0.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.519 -4.016 0.250 1.00 0.00 H new ATOM 569 N ASP A 40 -6.514 2.169 1.094 1.00 0.00 N ATOM 570 CA ASP A 40 -6.682 3.077 -0.028 1.00 0.00 C ATOM 571 C ASP A 40 -5.678 4.225 0.095 1.00 0.00 C ATOM 572 O ASP A 40 -4.928 4.501 -0.840 1.00 0.00 O ATOM 573 CB ASP A 40 -8.089 3.679 -0.043 1.00 0.00 C ATOM 574 CG ASP A 40 -9.162 2.800 -0.689 1.00 0.00 C ATOM 575 OD1 ASP A 40 -9.252 1.622 -0.280 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.867 3.326 -1.577 1.00 0.00 O ATOM 0 H ASP A 40 -7.362 1.997 1.634 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.521 2.512 -0.946 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.387 3.894 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.055 4.632 -0.571 1.00 0.00 H new ATOM 581 N ALA A 41 -5.696 4.862 1.256 1.00 0.00 N ATOM 582 CA ALA A 41 -4.796 5.974 1.513 1.00 0.00 C ATOM 583 C ALA A 41 -3.352 5.513 1.309 1.00 0.00 C ATOM 584 O ALA A 41 -2.552 6.217 0.695 1.00 0.00 O ATOM 585 CB ALA A 41 -5.042 6.514 2.923 1.00 0.00 C ATOM 0 H ALA A 41 -6.319 4.630 2.029 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.984 6.789 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.367 7.348 3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.074 6.855 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.860 5.724 3.652 1.00 0.00 H new ATOM 591 N ALA A 42 -3.061 4.333 1.837 1.00 0.00 N ATOM 592 CA ALA A 42 -1.726 3.769 1.721 1.00 0.00 C ATOM 593 C ALA A 42 -1.404 3.533 0.244 1.00 0.00 C ATOM 594 O ALA A 42 -0.336 3.915 -0.231 1.00 0.00 O ATOM 595 CB ALA A 42 -1.640 2.486 2.549 1.00 0.00 C ATOM 0 H ALA A 42 -3.727 3.752 2.346 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.981 4.461 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.639 2.063 2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.848 2.713 3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.371 1.766 2.181 1.00 0.00 H new ATOM 601 N ILE A 43 -2.348 2.903 -0.441 1.00 0.00 N ATOM 602 CA ILE A 43 -2.178 2.611 -1.854 1.00 0.00 C ATOM 603 C ILE A 43 -1.871 3.908 -2.605 1.00 0.00 C ATOM 604 O ILE A 43 -0.973 3.945 -3.446 1.00 0.00 O ATOM 605 CB ILE A 43 -3.396 1.860 -2.396 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.458 0.438 -1.836 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.413 1.874 -3.926 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.755 -0.259 -2.251 1.00 0.00 C ATOM 0 H ILE A 43 -3.233 2.587 -0.043 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.328 1.945 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.294 2.378 -2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.603 -0.135 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.389 0.468 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.289 1.333 -4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.452 2.904 -4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.510 1.394 -4.304 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.773 -1.268 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.608 0.303 -1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.809 -0.309 -3.338 1.00 0.00 H new ATOM 620 N ASN A 44 -2.633 4.940 -2.275 1.00 0.00 N ATOM 621 CA ASN A 44 -2.453 6.236 -2.908 1.00 0.00 C ATOM 622 C ASN A 44 -1.023 6.724 -2.665 1.00 0.00 C ATOM 623 O ASN A 44 -0.297 7.026 -3.611 1.00 0.00 O ATOM 624 CB ASN A 44 -3.413 7.273 -2.322 1.00 0.00 C ATOM 625 CG ASN A 44 -3.076 8.678 -2.825 1.00 0.00 C ATOM 626 OD1 ASN A 44 -3.567 9.135 -3.844 1.00 0.00 O ATOM 627 ND2 ASN A 44 -2.212 9.336 -2.056 1.00 0.00 N ATOM 0 H ASN A 44 -3.377 4.905 -1.578 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.653 6.121 -3.973 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.438 7.021 -2.596 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.359 7.250 -1.234 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.923 10.281 -2.307 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.839 8.895 -1.216 1.00 0.00 H new ATOM 634 N SER A 45 -0.662 6.785 -1.392 1.00 0.00 N ATOM 635 CA SER A 45 0.668 7.230 -1.012 1.00 0.00 C ATOM 636 C SER A 45 1.724 6.471 -1.818 1.00 0.00 C ATOM 637 O SER A 45 2.595 7.082 -2.437 1.00 0.00 O ATOM 638 CB SER A 45 0.906 7.040 0.487 1.00 0.00 C ATOM 639 OG SER A 45 -0.308 7.096 1.232 1.00 0.00 O ATOM 0 H SER A 45 -1.267 6.534 -0.610 1.00 0.00 H new ATOM 0 HA SER A 45 0.748 8.295 -1.232 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.392 6.080 0.658 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.588 7.811 0.846 1.00 0.00 H new ATOM 0 HG SER A 45 -0.819 6.273 1.086 1.00 0.00 H new ATOM 645 N LEU A 46 1.614 5.152 -1.783 1.00 0.00 N ATOM 646 CA LEU A 46 2.548 4.303 -2.503 1.00 0.00 C ATOM 647 C LEU A 46 2.527 4.672 -3.987 1.00 0.00 C ATOM 648 O LEU A 46 3.562 5.003 -4.563 1.00 0.00 O ATOM 649 CB LEU A 46 2.250 2.827 -2.232 1.00 0.00 C ATOM 650 CG LEU A 46 2.513 2.340 -0.805 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.560 1.205 -0.429 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.979 1.942 -0.624 1.00 0.00 C ATOM 0 H LEU A 46 0.892 4.649 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 46 3.565 4.469 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.204 2.638 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.848 2.225 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 46 2.316 3.165 -0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.768 0.877 0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.531 1.558 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.701 0.369 -1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.140 1.600 0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.226 1.139 -1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.617 2.803 -0.823 1.00 0.00 H new ATOM 664 N LEU A 47 1.336 4.603 -4.564 1.00 0.00 N ATOM 665 CA LEU A 47 1.167 4.926 -5.971 1.00 0.00 C ATOM 666 C LEU A 47 1.966 6.189 -6.300 1.00 0.00 C ATOM 667 O LEU A 47 2.861 6.159 -7.142 1.00 0.00 O ATOM 668 CB LEU A 47 -0.319 5.030 -6.321 1.00 0.00 C ATOM 669 CG LEU A 47 -0.850 3.990 -7.310 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.279 4.323 -7.742 1.00 0.00 C ATOM 671 CD2 LEU A 47 0.092 3.842 -8.507 1.00 0.00 C ATOM 0 H LEU A 47 0.479 4.328 -4.083 1.00 0.00 H new ATOM 0 HA LEU A 47 1.564 4.126 -6.596 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.895 4.953 -5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.506 6.022 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.884 3.024 -6.806 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.632 3.568 -8.445 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.930 4.337 -6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.295 5.301 -8.222 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.308 3.097 -9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.181 4.799 -9.020 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.075 3.524 -8.159 1.00 0.00 H new ATOM 683 N GLN A 48 1.613 7.269 -5.618 1.00 0.00 N ATOM 684 CA GLN A 48 2.286 8.539 -5.827 1.00 0.00 C ATOM 685 C GLN A 48 3.785 8.397 -5.554 1.00 0.00 C ATOM 686 O GLN A 48 4.605 8.624 -6.442 1.00 0.00 O ATOM 687 CB GLN A 48 1.671 9.635 -4.955 1.00 0.00 C ATOM 688 CG GLN A 48 0.627 10.437 -5.736 1.00 0.00 C ATOM 689 CD GLN A 48 -0.525 9.539 -6.191 1.00 0.00 C ATOM 690 OE1 GLN A 48 -0.523 8.986 -7.278 1.00 0.00 O ATOM 691 NE2 GLN A 48 -1.507 9.426 -5.301 1.00 0.00 N ATOM 0 H GLN A 48 0.869 7.290 -4.920 1.00 0.00 H new ATOM 0 HA GLN A 48 2.153 8.832 -6.869 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.208 9.188 -4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.455 10.303 -4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.240 11.243 -5.112 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.095 10.902 -6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.446 9.916 -4.409 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.322 8.849 -5.511 1.00 0.00 H new