USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 Single : A 10 GLN :FLIP amide:sc= -0.71 F(o=-3.1!,f=-0.71) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc=-0.00349 (180deg=-0.154) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.37! C(o=-1.4!,f=-4.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 103 N CYS A 8 -10.136 -0.587 -3.822 1.00 0.00 N ATOM 104 CA CYS A 8 -8.817 -0.759 -3.191 1.00 0.00 C ATOM 105 C CYS A 8 -7.972 0.523 -3.228 1.00 0.00 C ATOM 106 O CYS A 8 -8.446 1.604 -3.589 1.00 0.00 O ATOM 107 CB CYS A 8 -8.059 -1.926 -3.846 1.00 0.00 C ATOM 108 SG CYS A 8 -7.358 -1.569 -5.489 1.00 0.00 S ATOM 0 HA CYS A 8 -8.993 -0.990 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.250 -2.232 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.737 -2.775 -3.934 1.00 0.00 H new ATOM 113 N ILE A 9 -6.734 0.401 -2.776 1.00 0.00 N ATOM 114 CA ILE A 9 -5.763 1.470 -2.876 1.00 0.00 C ATOM 115 C ILE A 9 -4.847 1.213 -4.068 1.00 0.00 C ATOM 116 O ILE A 9 -4.514 0.066 -4.356 1.00 0.00 O ATOM 117 CB ILE A 9 -4.932 1.568 -1.582 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.867 1.679 -0.369 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.977 2.752 -1.643 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.161 2.015 0.926 1.00 0.00 C ATOM 0 H ILE A 9 -6.377 -0.444 -2.330 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.288 2.414 -3.018 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.333 0.663 -1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.617 2.444 -0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.399 0.736 -0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.400 2.802 -0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.299 2.630 -2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.547 3.673 -1.766 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.891 2.075 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.431 1.239 1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.652 2.974 0.825 1.00 0.00 H new ATOM 132 N GLN A 10 -4.468 2.273 -4.767 1.00 0.00 N ATOM 133 CA GLN A 10 -3.646 2.153 -5.966 1.00 0.00 C ATOM 134 C GLN A 10 -2.153 2.184 -5.636 1.00 0.00 C ATOM 135 O GLN A 10 -1.756 2.509 -4.514 1.00 0.00 O ATOM 136 CB GLN A 10 -3.982 3.268 -6.967 1.00 0.00 C ATOM 137 CG GLN A 10 -5.428 3.268 -7.447 1.00 0.00 C ATOM 138 CD GLN A 10 -6.403 3.843 -6.431 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.960 4.831 -5.660 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -7.553 3.421 -6.355 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.717 3.232 -4.524 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.872 1.186 -6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.765 4.231 -6.505 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.325 3.174 -7.832 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.496 3.843 -8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.724 2.246 -7.685 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.859 2.661 -6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.203 3.830 -5.684 1.00 0.00 H new ATOM 149 N LYS A 11 -1.341 1.834 -6.634 1.00 0.00 N ATOM 150 CA LYS A 11 0.116 1.826 -6.522 1.00 0.00 C ATOM 151 C LYS A 11 0.661 3.144 -5.977 1.00 0.00 C ATOM 152 O LYS A 11 0.160 4.217 -6.309 1.00 0.00 O ATOM 153 CB LYS A 11 0.724 1.570 -7.905 1.00 0.00 C ATOM 154 CG LYS A 11 2.242 1.701 -7.950 1.00 0.00 C ATOM 155 CD LYS A 11 2.784 1.604 -9.371 1.00 0.00 C ATOM 156 CE LYS A 11 2.288 2.746 -10.251 1.00 0.00 C ATOM 157 NZ LYS A 11 2.739 4.075 -9.757 1.00 0.00 N ATOM 0 H LYS A 11 -1.681 1.545 -7.551 1.00 0.00 H new ATOM 0 HA LYS A 11 0.390 1.037 -5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.446 0.568 -8.233 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.288 2.270 -8.617 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.536 2.656 -7.515 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.691 0.920 -7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.874 1.614 -9.345 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.484 0.652 -9.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.646 2.599 -11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.199 2.725 -10.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.541 4.799 -10.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.231 4.310 -8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.761 4.046 -9.567 1.00 0.00 H new ATOM 171 N GLY A 12 1.678 3.051 -5.129 1.00 0.00 N ATOM 172 CA GLY A 12 2.396 4.235 -4.690 1.00 0.00 C ATOM 173 C GLY A 12 1.701 4.975 -3.570 1.00 0.00 C ATOM 174 O GLY A 12 2.228 5.959 -3.051 1.00 0.00 O ATOM 0 H GLY A 12 2.020 2.174 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.394 3.945 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.524 4.909 -5.537 1.00 0.00 H new ATOM 178 N LEU A 13 0.522 4.508 -3.196 1.00 0.00 N ATOM 179 CA LEU A 13 -0.243 5.150 -2.148 1.00 0.00 C ATOM 180 C LEU A 13 -0.096 4.382 -0.840 1.00 0.00 C ATOM 181 O LEU A 13 0.160 3.173 -0.849 1.00 0.00 O ATOM 182 CB LEU A 13 -1.713 5.251 -2.551 1.00 0.00 C ATOM 183 CG LEU A 13 -1.995 6.120 -3.781 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.491 6.266 -4.002 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.341 7.487 -3.638 1.00 0.00 C ATOM 0 H LEU A 13 0.076 3.686 -3.604 1.00 0.00 H new ATOM 0 HA LEU A 13 0.143 6.159 -2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.091 4.246 -2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.278 5.649 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.565 5.625 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.670 6.887 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.934 5.282 -4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.944 6.734 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.554 8.087 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.737 7.989 -2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.263 7.365 -3.534 1.00 0.00 H new ATOM 197 N PRO A 14 -0.234 5.085 0.298 1.00 0.00 N ATOM 198 CA PRO A 14 -0.065 4.493 1.628 1.00 0.00 C ATOM 199 C PRO A 14 -1.072 3.388 1.925 1.00 0.00 C ATOM 200 O PRO A 14 -2.276 3.552 1.723 1.00 0.00 O ATOM 201 CB PRO A 14 -0.286 5.669 2.590 1.00 0.00 C ATOM 202 CG PRO A 14 -0.102 6.890 1.763 1.00 0.00 C ATOM 203 CD PRO A 14 -0.554 6.520 0.381 1.00 0.00 C ATOM 0 HA PRO A 14 0.913 4.020 1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.284 5.637 3.028 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.426 5.642 3.415 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.688 7.721 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.941 7.208 1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.619 6.704 0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.029 7.095 -0.382 1.00 0.00 H new ATOM 211 N CYS A 15 -0.559 2.272 2.409 1.00 0.00 N ATOM 212 CA CYS A 15 -1.379 1.147 2.832 1.00 0.00 C ATOM 213 C CYS A 15 -0.810 0.577 4.123 1.00 0.00 C ATOM 214 O CYS A 15 0.334 0.858 4.469 1.00 0.00 O ATOM 215 CB CYS A 15 -1.418 0.077 1.736 1.00 0.00 C ATOM 216 SG CYS A 15 0.210 -0.335 1.024 1.00 0.00 S ATOM 0 H CYS A 15 0.443 2.118 2.521 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.401 1.483 3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.861 -0.830 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.075 0.418 0.936 1.00 0.00 H new ATOM 221 N MET A 16 -1.605 -0.190 4.851 1.00 0.00 N ATOM 222 CA MET A 16 -1.133 -0.784 6.097 1.00 0.00 C ATOM 223 C MET A 16 -1.221 -2.301 6.045 1.00 0.00 C ATOM 224 O MET A 16 -0.532 -2.996 6.795 1.00 0.00 O ATOM 225 CB MET A 16 -1.921 -0.248 7.301 1.00 0.00 C ATOM 226 CG MET A 16 -1.789 1.258 7.509 1.00 0.00 C ATOM 227 SD MET A 16 -2.645 1.824 8.992 1.00 0.00 S ATOM 228 CE MET A 16 -2.302 3.582 8.920 1.00 0.00 C ATOM 0 H MET A 16 -2.569 -0.416 4.607 1.00 0.00 H new ATOM 0 HA MET A 16 -0.087 -0.502 6.219 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.975 -0.496 7.172 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.581 -0.760 8.201 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.734 1.521 7.579 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.191 1.779 6.640 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.765 4.078 9.773 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.224 3.744 8.947 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.707 3.994 7.996 1.00 0.00 H new ATOM 238 N GLU A 17 -2.061 -2.816 5.163 1.00 0.00 N ATOM 239 CA GLU A 17 -2.200 -4.250 4.991 1.00 0.00 C ATOM 240 C GLU A 17 -2.101 -4.593 3.508 1.00 0.00 C ATOM 241 O GLU A 17 -2.451 -3.772 2.663 1.00 0.00 O ATOM 242 CB GLU A 17 -3.537 -4.727 5.585 1.00 0.00 C ATOM 243 CG GLU A 17 -3.651 -6.237 5.726 1.00 0.00 C ATOM 244 CD GLU A 17 -4.894 -6.664 6.477 1.00 0.00 C ATOM 245 OE1 GLU A 17 -4.978 -6.401 7.695 1.00 0.00 O ATOM 246 OE2 GLU A 17 -5.777 -7.292 5.862 1.00 0.00 O ATOM 0 H GLU A 17 -2.659 -2.258 4.553 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.398 -4.764 5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.670 -4.270 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.351 -4.369 4.954 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.657 -6.690 4.735 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.770 -6.616 6.245 1.00 0.00 H new ATOM 253 N HIS A 18 -1.600 -5.779 3.182 1.00 0.00 N ATOM 254 CA HIS A 18 -1.432 -6.181 1.784 1.00 0.00 C ATOM 255 C HIS A 18 -2.742 -6.059 1.005 1.00 0.00 C ATOM 256 O HIS A 18 -2.759 -5.560 -0.122 1.00 0.00 O ATOM 257 CB HIS A 18 -0.889 -7.611 1.688 1.00 0.00 C ATOM 258 CG HIS A 18 0.599 -7.705 1.849 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.431 -8.236 0.884 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.408 -7.315 2.862 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.684 -8.164 1.297 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.696 -7.611 2.492 1.00 0.00 N ATOM 0 H HIS A 18 -1.303 -6.479 3.862 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.707 -5.502 1.335 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.367 -8.223 2.452 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.168 -8.032 0.722 1.00 0.00 H new ATOM 0 HD1 HIS A 18 1.126 -8.624 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.097 -6.856 3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.551 -8.501 0.748 1.00 0.00 H new ATOM 271 N SER A 19 -3.831 -6.474 1.636 1.00 0.00 N ATOM 272 CA SER A 19 -5.148 -6.481 1.009 1.00 0.00 C ATOM 273 C SER A 19 -5.668 -5.070 0.701 1.00 0.00 C ATOM 274 O SER A 19 -6.636 -4.916 -0.043 1.00 0.00 O ATOM 275 CB SER A 19 -6.132 -7.227 1.901 1.00 0.00 C ATOM 276 OG SER A 19 -5.663 -8.536 2.182 1.00 0.00 O ATOM 0 H SER A 19 -3.828 -6.816 2.597 1.00 0.00 H new ATOM 0 HA SER A 19 -5.052 -6.992 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.274 -6.679 2.832 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.105 -7.281 1.412 1.00 0.00 H new ATOM 0 HG SER A 19 -6.308 -8.998 2.757 1.00 0.00 H new ATOM 282 N ASP A 20 -5.042 -4.042 1.272 1.00 0.00 N ATOM 283 CA ASP A 20 -5.461 -2.663 1.005 1.00 0.00 C ATOM 284 C ASP A 20 -5.364 -2.361 -0.483 1.00 0.00 C ATOM 285 O ASP A 20 -6.208 -1.666 -1.048 1.00 0.00 O ATOM 286 CB ASP A 20 -4.607 -1.645 1.768 1.00 0.00 C ATOM 287 CG ASP A 20 -4.899 -1.592 3.255 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.058 -1.817 3.651 1.00 0.00 O ATOM 289 OD2 ASP A 20 -3.968 -1.294 4.035 1.00 0.00 O ATOM 0 H ASP A 20 -4.254 -4.133 1.913 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.493 -2.574 1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.554 -1.887 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.769 -0.656 1.340 1.00 0.00 H new ATOM 294 N CYS A 21 -4.342 -2.908 -1.116 1.00 0.00 N ATOM 295 CA CYS A 21 -4.118 -2.683 -2.534 1.00 0.00 C ATOM 296 C CYS A 21 -4.610 -3.884 -3.329 1.00 0.00 C ATOM 297 O CYS A 21 -4.517 -5.021 -2.867 1.00 0.00 O ATOM 298 CB CYS A 21 -2.628 -2.452 -2.801 1.00 0.00 C ATOM 299 SG CYS A 21 -2.271 -1.831 -4.476 1.00 0.00 S ATOM 0 H CYS A 21 -3.652 -3.513 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.672 -1.797 -2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.243 -1.741 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.091 -3.388 -2.648 1.00 0.00 H new ATOM 304 N CYS A 22 -5.134 -3.619 -4.526 1.00 0.00 N ATOM 305 CA CYS A 22 -5.667 -4.674 -5.395 1.00 0.00 C ATOM 306 C CYS A 22 -4.617 -5.729 -5.726 1.00 0.00 C ATOM 307 O CYS A 22 -4.955 -6.882 -5.982 1.00 0.00 O ATOM 308 CB CYS A 22 -6.211 -4.099 -6.705 1.00 0.00 C ATOM 309 SG CYS A 22 -7.805 -3.229 -6.554 1.00 0.00 S ATOM 0 H CYS A 22 -5.202 -2.680 -4.919 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.477 -5.143 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.474 -3.409 -7.116 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.323 -4.911 -7.423 1.00 0.00 H new ATOM 314 N ARG A 23 -3.346 -5.336 -5.730 1.00 0.00 N ATOM 315 CA ARG A 23 -2.275 -6.276 -6.045 1.00 0.00 C ATOM 316 C ARG A 23 -1.909 -7.134 -4.837 1.00 0.00 C ATOM 317 O ARG A 23 -1.115 -8.069 -4.947 1.00 0.00 O ATOM 318 CB ARG A 23 -1.035 -5.553 -6.590 1.00 0.00 C ATOM 319 CG ARG A 23 -1.236 -5.018 -7.998 1.00 0.00 C ATOM 320 CD ARG A 23 0.082 -4.864 -8.750 1.00 0.00 C ATOM 321 NE ARG A 23 0.760 -3.604 -8.459 1.00 0.00 N ATOM 322 CZ ARG A 23 0.699 -2.540 -9.257 1.00 0.00 C ATOM 323 NH1 ARG A 23 -0.083 -2.548 -10.330 1.00 0.00 N ATOM 324 NH2 ARG A 23 1.408 -1.461 -8.980 1.00 0.00 N ATOM 0 H ARG A 23 -3.036 -4.387 -5.522 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.650 -6.938 -6.826 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.780 -4.727 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.188 -6.239 -6.585 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.891 -5.692 -8.551 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.739 -4.052 -7.949 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.741 -5.693 -8.491 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.107 -4.930 -9.821 1.00 0.00 H new ATOM 0 HE ARG A 23 1.308 -3.536 -7.601 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.642 -3.373 -10.547 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.125 -1.729 -10.937 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.004 -1.441 -8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.359 -0.647 -9.593 1.00 0.00 H new ATOM 338 N GLY A 24 -2.499 -6.816 -3.691 1.00 0.00 N ATOM 339 CA GLY A 24 -2.295 -7.611 -2.497 1.00 0.00 C ATOM 340 C GLY A 24 -0.876 -7.538 -1.969 1.00 0.00 C ATOM 341 O GLY A 24 -0.421 -8.438 -1.266 1.00 0.00 O ATOM 0 H GLY A 24 -3.119 -6.016 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.983 -7.274 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.543 -8.650 -2.713 1.00 0.00 H new ATOM 345 N VAL A 25 -0.171 -6.467 -2.297 1.00 0.00 N ATOM 346 CA VAL A 25 1.194 -6.296 -1.835 1.00 0.00 C ATOM 347 C VAL A 25 1.431 -4.875 -1.330 1.00 0.00 C ATOM 348 O VAL A 25 1.354 -3.901 -2.080 1.00 0.00 O ATOM 349 CB VAL A 25 2.210 -6.666 -2.943 1.00 0.00 C ATOM 350 CG1 VAL A 25 1.898 -5.949 -4.246 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.638 -6.384 -2.491 1.00 0.00 C ATOM 0 H VAL A 25 -0.521 -5.706 -2.879 1.00 0.00 H new ATOM 0 HA VAL A 25 1.347 -6.978 -0.999 1.00 0.00 H new ATOM 0 HB VAL A 25 2.120 -7.736 -3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.631 -6.232 -5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.901 -6.229 -4.585 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.938 -4.871 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.332 -6.653 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.744 -5.324 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.861 -6.973 -1.602 1.00 0.00 H new ATOM 361 N CYS A 26 1.684 -4.773 -0.036 1.00 0.00 N ATOM 362 CA CYS A 26 1.993 -3.503 0.598 1.00 0.00 C ATOM 363 C CYS A 26 3.391 -3.562 1.196 1.00 0.00 C ATOM 364 O CYS A 26 3.651 -4.376 2.084 1.00 0.00 O ATOM 365 CB CYS A 26 0.965 -3.194 1.691 1.00 0.00 C ATOM 366 SG CYS A 26 1.099 -1.526 2.404 1.00 0.00 S ATOM 0 H CYS A 26 1.681 -5.567 0.604 1.00 0.00 H new ATOM 0 HA CYS A 26 1.954 -2.710 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.035 -3.319 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.073 -3.927 2.491 1.00 0.00 H new ATOM 371 N GLU A 27 4.292 -2.725 0.710 1.00 0.00 N ATOM 372 CA GLU A 27 5.648 -2.687 1.237 1.00 0.00 C ATOM 373 C GLU A 27 6.013 -1.267 1.640 1.00 0.00 C ATOM 374 O GLU A 27 5.771 -0.323 0.885 1.00 0.00 O ATOM 375 CB GLU A 27 6.652 -3.221 0.212 1.00 0.00 C ATOM 376 CG GLU A 27 6.453 -4.690 -0.134 1.00 0.00 C ATOM 377 CD GLU A 27 7.628 -5.268 -0.894 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.593 -5.718 -0.244 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.602 -5.265 -2.141 1.00 0.00 O ATOM 0 H GLU A 27 4.111 -2.064 -0.046 1.00 0.00 H new ATOM 0 HA GLU A 27 5.689 -3.329 2.117 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.576 -2.629 -0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.661 -3.082 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.301 -5.259 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.548 -4.801 -0.731 1.00 0.00 H new ATOM 386 N ALA A 28 6.578 -1.126 2.839 1.00 0.00 N ATOM 387 CA ALA A 28 6.926 0.179 3.399 1.00 0.00 C ATOM 388 C ALA A 28 5.688 1.052 3.554 1.00 0.00 C ATOM 389 O ALA A 28 5.769 2.281 3.522 1.00 0.00 O ATOM 390 CB ALA A 28 7.975 0.877 2.545 1.00 0.00 C ATOM 0 H ALA A 28 6.807 -1.912 3.448 1.00 0.00 H new ATOM 0 HA ALA A 28 7.351 0.015 4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.216 1.845 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.875 0.264 2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.586 1.022 1.537 1.00 0.00 H new ATOM 396 N LEU A 29 4.548 0.395 3.744 1.00 0.00 N ATOM 397 CA LEU A 29 3.254 1.062 3.858 1.00 0.00 C ATOM 398 C LEU A 29 2.903 1.810 2.571 1.00 0.00 C ATOM 399 O LEU A 29 2.248 2.853 2.602 1.00 0.00 O ATOM 400 CB LEU A 29 3.224 2.013 5.062 1.00 0.00 C ATOM 401 CG LEU A 29 3.534 1.365 6.416 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.325 2.358 7.548 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.679 0.129 6.635 1.00 0.00 C ATOM 0 H LEU A 29 4.495 -0.620 3.824 1.00 0.00 H new ATOM 0 HA LEU A 29 2.500 0.291 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.942 2.815 4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.238 2.474 5.116 1.00 0.00 H new ATOM 0 HG LEU A 29 4.581 1.061 6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.551 1.877 8.500 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.986 3.214 7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.289 2.696 7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.918 -0.312 7.603 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.625 0.407 6.613 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.879 -0.596 5.846 1.00 0.00 H new ATOM 415 N PHE A 30 3.366 1.277 1.448 1.00 0.00 N ATOM 416 CA PHE A 30 2.989 1.767 0.127 1.00 0.00 C ATOM 417 C PHE A 30 2.739 0.584 -0.797 1.00 0.00 C ATOM 418 O PHE A 30 3.454 -0.420 -0.734 1.00 0.00 O ATOM 419 CB PHE A 30 4.085 2.652 -0.473 1.00 0.00 C ATOM 420 CG PHE A 30 4.235 3.993 0.187 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.387 5.038 -0.142 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.234 4.216 1.121 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.529 6.278 0.447 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.380 5.455 1.716 1.00 0.00 C ATOM 425 CZ PHE A 30 4.526 6.488 1.378 1.00 0.00 C ATOM 0 H PHE A 30 4.015 0.491 1.427 1.00 0.00 H new ATOM 0 HA PHE A 30 2.084 2.365 0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.036 2.123 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.873 2.804 -1.531 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.604 4.880 -0.869 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.906 3.413 1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.861 7.083 0.180 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.161 5.616 2.445 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.639 7.457 1.841 1.00 0.00 H new ATOM 435 N CYS A 31 1.725 0.686 -1.641 1.00 0.00 N ATOM 436 CA CYS A 31 1.423 -0.397 -2.567 1.00 0.00 C ATOM 437 C CYS A 31 2.475 -0.486 -3.661 1.00 0.00 C ATOM 438 O CYS A 31 2.857 0.526 -4.257 1.00 0.00 O ATOM 439 CB CYS A 31 0.042 -0.246 -3.208 1.00 0.00 C ATOM 440 SG CYS A 31 -0.271 -1.501 -4.501 1.00 0.00 S ATOM 0 H CYS A 31 1.105 1.493 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 31 1.427 -1.314 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.724 -0.325 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.046 0.749 -3.643 1.00 0.00 H new ATOM 445 N GLN A 32 2.935 -1.700 -3.908 1.00 0.00 N ATOM 446 CA GLN A 32 3.903 -1.967 -4.957 1.00 0.00 C ATOM 447 C GLN A 32 3.206 -2.165 -6.296 1.00 0.00 C ATOM 448 O GLN A 32 2.579 -3.227 -6.495 1.00 0.00 O ATOM 449 CB GLN A 32 4.721 -3.204 -4.608 1.00 0.00 C ATOM 450 CG GLN A 32 5.603 -3.017 -3.388 1.00 0.00 C ATOM 451 CD GLN A 32 6.692 -1.978 -3.595 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.113 -1.310 -2.651 1.00 0.00 O ATOM 453 NE2 GLN A 32 7.160 -1.835 -4.825 1.00 0.00 N ATOM 454 OXT GLN A 32 3.294 -1.260 -7.152 1.00 0.00 O ATOM 0 H GLN A 32 2.648 -2.528 -3.387 1.00 0.00 H new ATOM 0 HA GLN A 32 4.569 -1.108 -5.039 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.045 -4.041 -4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.345 -3.471 -5.461 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.984 -2.722 -2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.063 -3.971 -3.130 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.786 -2.407 -5.583 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.894 -1.153 -5.015 1.00 0.00 H new