USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 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= -0.136 F(o=-1.8,f=-0.14) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.723 K(o=-0.72,f=-3.7!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.329 USER MOD Single : A 32 GLN : amide:sc= -2.93! C(o=-2.9!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 103 N CYS A 8 -9.657 -0.827 -4.035 1.00 0.00 N ATOM 104 CA CYS A 8 -8.325 -1.018 -3.442 1.00 0.00 C ATOM 105 C CYS A 8 -7.518 0.281 -3.457 1.00 0.00 C ATOM 106 O CYS A 8 -7.990 1.325 -3.916 1.00 0.00 O ATOM 107 CB CYS A 8 -7.558 -2.139 -4.167 1.00 0.00 C ATOM 108 SG CYS A 8 -6.520 -1.598 -5.568 1.00 0.00 S ATOM 0 HA CYS A 8 -8.466 -1.313 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.923 -2.649 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.278 -2.872 -4.532 1.00 0.00 H new ATOM 113 N ILE A 9 -6.316 0.222 -2.911 1.00 0.00 N ATOM 114 CA ILE A 9 -5.418 1.357 -2.915 1.00 0.00 C ATOM 115 C ILE A 9 -4.512 1.307 -4.137 1.00 0.00 C ATOM 116 O ILE A 9 -3.917 0.270 -4.444 1.00 0.00 O ATOM 117 CB ILE A 9 -4.572 1.390 -1.629 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.491 1.465 -0.403 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.601 2.562 -1.653 1.00 0.00 C ATOM 120 CD1 ILE A 9 -4.767 1.807 0.878 1.00 0.00 C ATOM 0 H ILE A 9 -5.939 -0.610 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.017 2.267 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.985 0.473 -1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.264 2.212 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.997 0.507 -0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.013 2.566 -0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.935 2.465 -2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.159 3.495 -1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.481 1.842 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.013 1.047 1.084 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.284 2.779 0.775 1.00 0.00 H new ATOM 132 N GLN A 10 -4.429 2.429 -4.839 1.00 0.00 N ATOM 133 CA GLN A 10 -3.671 2.515 -6.075 1.00 0.00 C ATOM 134 C GLN A 10 -2.168 2.532 -5.813 1.00 0.00 C ATOM 135 O GLN A 10 -1.716 2.805 -4.701 1.00 0.00 O ATOM 136 CB GLN A 10 -4.083 3.758 -6.878 1.00 0.00 C ATOM 137 CG GLN A 10 -5.399 3.607 -7.633 1.00 0.00 C ATOM 138 CD GLN A 10 -6.625 3.546 -6.736 1.00 0.00 C ATOM 139 OE1 GLN A 10 -6.612 4.284 -5.634 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -7.597 2.860 -7.053 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.884 3.301 -4.567 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.899 1.624 -6.660 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.163 4.606 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.293 3.994 -7.591 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.508 4.444 -8.323 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.358 2.700 -8.236 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.572 2.305 -7.908 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.427 2.847 -6.461 1.00 0.00 H new ATOM 149 N LYS A 11 -1.413 2.227 -6.860 1.00 0.00 N ATOM 150 CA LYS A 11 0.039 2.162 -6.800 1.00 0.00 C ATOM 151 C LYS A 11 0.642 3.478 -6.322 1.00 0.00 C ATOM 152 O LYS A 11 0.344 4.542 -6.864 1.00 0.00 O ATOM 153 CB LYS A 11 0.584 1.819 -8.187 1.00 0.00 C ATOM 154 CG LYS A 11 2.101 1.765 -8.265 1.00 0.00 C ATOM 155 CD LYS A 11 2.579 1.519 -9.688 1.00 0.00 C ATOM 156 CE LYS A 11 2.319 2.718 -10.587 1.00 0.00 C ATOM 157 NZ LYS A 11 2.761 2.469 -11.984 1.00 0.00 N ATOM 0 H LYS A 11 -1.795 2.016 -7.782 1.00 0.00 H new ATOM 0 HA LYS A 11 0.317 1.390 -6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.181 0.854 -8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.221 2.558 -8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.519 2.702 -7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.472 0.973 -7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.646 1.296 -9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.073 0.643 -10.095 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.255 2.954 -10.579 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.841 3.589 -10.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.567 3.310 -12.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.782 2.269 -11.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.245 1.654 -12.371 1.00 0.00 H new ATOM 171 N GLY A 12 1.484 3.398 -5.302 1.00 0.00 N ATOM 172 CA GLY A 12 2.196 4.570 -4.832 1.00 0.00 C ATOM 173 C GLY A 12 1.525 5.252 -3.656 1.00 0.00 C ATOM 174 O GLY A 12 2.040 6.242 -3.136 1.00 0.00 O ATOM 0 H GLY A 12 1.688 2.540 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.207 4.281 -4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.288 5.283 -5.651 1.00 0.00 H new ATOM 178 N LEU A 13 0.379 4.741 -3.232 1.00 0.00 N ATOM 179 CA LEU A 13 -0.330 5.324 -2.106 1.00 0.00 C ATOM 180 C LEU A 13 -0.096 4.493 -0.845 1.00 0.00 C ATOM 181 O LEU A 13 0.146 3.286 -0.928 1.00 0.00 O ATOM 182 CB LEU A 13 -1.833 5.435 -2.394 1.00 0.00 C ATOM 183 CG LEU A 13 -2.262 6.505 -3.412 1.00 0.00 C ATOM 184 CD1 LEU A 13 -1.670 7.863 -3.059 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.891 6.114 -4.835 1.00 0.00 C ATOM 0 H LEU A 13 -0.077 3.929 -3.648 1.00 0.00 H new ATOM 0 HA LEU A 13 0.060 6.329 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.184 4.466 -2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.346 5.634 -1.453 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.348 6.578 -3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.989 8.601 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.015 8.164 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.582 7.797 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.212 6.897 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.811 5.987 -4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.384 5.178 -5.095 1.00 0.00 H new ATOM 197 N PRO A 14 -0.146 5.137 0.337 1.00 0.00 N ATOM 198 CA PRO A 14 0.086 4.469 1.621 1.00 0.00 C ATOM 199 C PRO A 14 -1.005 3.465 1.979 1.00 0.00 C ATOM 200 O PRO A 14 -2.186 3.686 1.711 1.00 0.00 O ATOM 201 CB PRO A 14 0.095 5.615 2.646 1.00 0.00 C ATOM 202 CG PRO A 14 0.203 6.868 1.849 1.00 0.00 C ATOM 203 CD PRO A 14 -0.419 6.570 0.516 1.00 0.00 C ATOM 0 HA PRO A 14 1.010 3.891 1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.815 5.610 3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.933 5.516 3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.313 7.690 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.245 7.168 1.734 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.488 6.781 0.514 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.025 7.168 -0.280 1.00 0.00 H new ATOM 211 N CYS A 15 -0.593 2.369 2.598 1.00 0.00 N ATOM 212 CA CYS A 15 -1.515 1.339 3.058 1.00 0.00 C ATOM 213 C CYS A 15 -1.250 1.054 4.531 1.00 0.00 C ATOM 214 O CYS A 15 -0.323 1.616 5.118 1.00 0.00 O ATOM 215 CB CYS A 15 -1.314 0.048 2.259 1.00 0.00 C ATOM 216 SG CYS A 15 0.023 -1.012 2.914 1.00 0.00 S ATOM 0 H CYS A 15 0.387 2.168 2.796 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.537 1.691 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.246 -0.517 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.091 0.302 1.223 1.00 0.00 H new ATOM 221 N MET A 16 -2.066 0.201 5.133 1.00 0.00 N ATOM 222 CA MET A 16 -1.799 -0.278 6.484 1.00 0.00 C ATOM 223 C MET A 16 -1.902 -1.799 6.542 1.00 0.00 C ATOM 224 O MET A 16 -1.618 -2.413 7.573 1.00 0.00 O ATOM 225 CB MET A 16 -2.751 0.360 7.505 1.00 0.00 C ATOM 226 CG MET A 16 -2.583 1.870 7.646 1.00 0.00 C ATOM 227 SD MET A 16 -3.612 2.567 8.953 1.00 0.00 S ATOM 228 CE MET A 16 -3.170 4.300 8.842 1.00 0.00 C ATOM 0 H MET A 16 -2.916 -0.173 4.710 1.00 0.00 H new ATOM 0 HA MET A 16 -0.783 0.017 6.745 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.779 0.144 7.213 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.591 -0.106 8.477 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.537 2.097 7.853 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.832 2.349 6.699 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.726 4.866 9.590 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.101 4.415 9.021 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.414 4.675 7.848 1.00 0.00 H new ATOM 238 N GLU A 17 -2.304 -2.401 5.430 1.00 0.00 N ATOM 239 CA GLU A 17 -2.403 -3.845 5.326 1.00 0.00 C ATOM 240 C GLU A 17 -2.200 -4.265 3.869 1.00 0.00 C ATOM 241 O GLU A 17 -2.491 -3.499 2.954 1.00 0.00 O ATOM 242 CB GLU A 17 -3.771 -4.307 5.857 1.00 0.00 C ATOM 243 CG GLU A 17 -3.896 -5.811 6.025 1.00 0.00 C ATOM 244 CD GLU A 17 -2.708 -6.413 6.745 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.696 -6.411 7.991 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.775 -6.888 6.061 1.00 0.00 O ATOM 0 H GLU A 17 -2.569 -1.902 4.581 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.628 -4.318 5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.956 -3.828 6.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.548 -3.963 5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.806 -6.037 6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.997 -6.276 5.044 1.00 0.00 H new ATOM 253 N HIS A 18 -1.679 -5.471 3.659 1.00 0.00 N ATOM 254 CA HIS A 18 -1.399 -5.970 2.307 1.00 0.00 C ATOM 255 C HIS A 18 -2.665 -6.043 1.465 1.00 0.00 C ATOM 256 O HIS A 18 -2.639 -5.773 0.264 1.00 0.00 O ATOM 257 CB HIS A 18 -0.736 -7.349 2.355 1.00 0.00 C ATOM 258 CG HIS A 18 0.759 -7.303 2.367 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.530 -7.792 1.335 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.625 -6.822 3.284 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.806 -7.611 1.619 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.892 -7.025 2.796 1.00 0.00 N ATOM 0 H HIS A 18 -1.441 -6.124 4.405 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.713 -5.261 1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.081 -7.876 3.245 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.065 -7.930 1.493 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.369 -6.362 4.227 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.639 -7.895 0.993 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.758 -6.765 3.267 1.00 0.00 H new ATOM 271 N SER A 19 -3.767 -6.395 2.106 1.00 0.00 N ATOM 272 CA SER A 19 -5.050 -6.524 1.433 1.00 0.00 C ATOM 273 C SER A 19 -5.568 -5.186 0.894 1.00 0.00 C ATOM 274 O SER A 19 -6.488 -5.162 0.077 1.00 0.00 O ATOM 275 CB SER A 19 -6.055 -7.150 2.392 1.00 0.00 C ATOM 276 OG SER A 19 -5.910 -6.621 3.699 1.00 0.00 O ATOM 0 H SER A 19 -3.798 -6.599 3.105 1.00 0.00 H new ATOM 0 HA SER A 19 -4.915 -7.170 0.565 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.068 -6.968 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.915 -8.231 2.416 1.00 0.00 H new ATOM 0 HG SER A 19 -6.567 -7.037 4.295 1.00 0.00 H new ATOM 282 N ASP A 20 -4.989 -4.077 1.347 1.00 0.00 N ATOM 283 CA ASP A 20 -5.390 -2.756 0.858 1.00 0.00 C ATOM 284 C ASP A 20 -5.176 -2.647 -0.646 1.00 0.00 C ATOM 285 O ASP A 20 -6.031 -2.137 -1.373 1.00 0.00 O ATOM 286 CB ASP A 20 -4.598 -1.637 1.541 1.00 0.00 C ATOM 287 CG ASP A 20 -5.046 -1.342 2.959 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.271 -1.298 3.207 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.174 -1.105 3.825 1.00 0.00 O ATOM 0 H ASP A 20 -4.246 -4.063 2.046 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.448 -2.643 1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.542 -1.908 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.687 -0.728 0.946 1.00 0.00 H new ATOM 294 N CYS A 21 -4.037 -3.142 -1.103 1.00 0.00 N ATOM 295 CA CYS A 21 -3.645 -3.023 -2.499 1.00 0.00 C ATOM 296 C CYS A 21 -4.291 -4.129 -3.337 1.00 0.00 C ATOM 297 O CYS A 21 -4.487 -5.244 -2.853 1.00 0.00 O ATOM 298 CB CYS A 21 -2.119 -3.098 -2.599 1.00 0.00 C ATOM 299 SG CYS A 21 -1.256 -2.123 -1.325 1.00 0.00 S ATOM 0 H CYS A 21 -3.361 -3.635 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.988 -2.064 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.809 -4.140 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.810 -2.748 -3.584 1.00 0.00 H new ATOM 304 N CYS A 22 -4.623 -3.816 -4.588 1.00 0.00 N ATOM 305 CA CYS A 22 -5.279 -4.774 -5.485 1.00 0.00 C ATOM 306 C CYS A 22 -4.483 -6.073 -5.631 1.00 0.00 C ATOM 307 O CYS A 22 -5.058 -7.162 -5.637 1.00 0.00 O ATOM 308 CB CYS A 22 -5.499 -4.164 -6.875 1.00 0.00 C ATOM 309 SG CYS A 22 -6.892 -2.990 -6.992 1.00 0.00 S ATOM 0 H CYS A 22 -4.449 -2.903 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.241 -5.010 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.586 -3.652 -7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.664 -4.972 -7.588 1.00 0.00 H new ATOM 314 N ARG A 23 -3.161 -5.969 -5.734 1.00 0.00 N ATOM 315 CA ARG A 23 -2.333 -7.154 -5.940 1.00 0.00 C ATOM 316 C ARG A 23 -2.032 -7.865 -4.624 1.00 0.00 C ATOM 317 O ARG A 23 -1.349 -8.887 -4.606 1.00 0.00 O ATOM 318 CB ARG A 23 -1.024 -6.805 -6.658 1.00 0.00 C ATOM 319 CG ARG A 23 -1.224 -6.254 -8.060 1.00 0.00 C ATOM 320 CD ARG A 23 -0.150 -6.756 -9.019 1.00 0.00 C ATOM 321 NE ARG A 23 1.205 -6.457 -8.556 1.00 0.00 N ATOM 322 CZ ARG A 23 2.259 -7.241 -8.788 1.00 0.00 C ATOM 323 NH1 ARG A 23 2.113 -8.378 -9.460 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.462 -6.880 -8.354 1.00 0.00 N ATOM 0 H ARG A 23 -2.646 -5.090 -5.679 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.905 -7.832 -6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.478 -6.072 -6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.401 -7.698 -6.714 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.207 -6.545 -8.429 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.205 -5.165 -8.030 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.257 -7.833 -9.146 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.303 -6.303 -9.999 1.00 0.00 H new ATOM 0 HE ARG A 23 1.353 -5.599 -8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.192 -8.654 -9.801 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.922 -8.974 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.579 -6.004 -7.844 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.269 -7.479 -8.531 1.00 0.00 H new ATOM 338 N GLY A 24 -2.543 -7.321 -3.526 1.00 0.00 N ATOM 339 CA GLY A 24 -2.343 -7.932 -2.227 1.00 0.00 C ATOM 340 C GLY A 24 -0.941 -7.740 -1.690 1.00 0.00 C ATOM 341 O GLY A 24 -0.595 -8.264 -0.633 1.00 0.00 O ATOM 0 H GLY A 24 -3.095 -6.463 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.057 -7.510 -1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.556 -8.999 -2.297 1.00 0.00 H new ATOM 345 N VAL A 25 -0.132 -6.979 -2.405 1.00 0.00 N ATOM 346 CA VAL A 25 1.229 -6.724 -1.980 1.00 0.00 C ATOM 347 C VAL A 25 1.454 -5.239 -1.717 1.00 0.00 C ATOM 348 O VAL A 25 1.344 -4.401 -2.613 1.00 0.00 O ATOM 349 CB VAL A 25 2.266 -7.261 -3.001 1.00 0.00 C ATOM 350 CG1 VAL A 25 1.884 -6.890 -4.425 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.667 -6.755 -2.670 1.00 0.00 C ATOM 0 H VAL A 25 -0.395 -6.528 -3.281 1.00 0.00 H new ATOM 0 HA VAL A 25 1.377 -7.266 -1.046 1.00 0.00 H new ATOM 0 HB VAL A 25 2.268 -8.349 -2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.631 -7.281 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.910 -7.317 -4.664 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.837 -5.805 -4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.377 -7.145 -3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.677 -5.665 -2.700 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.950 -7.093 -1.673 1.00 0.00 H new ATOM 361 N CYS A 26 1.730 -4.931 -0.464 1.00 0.00 N ATOM 362 CA CYS A 26 2.086 -3.587 -0.059 1.00 0.00 C ATOM 363 C CYS A 26 3.502 -3.602 0.495 1.00 0.00 C ATOM 364 O CYS A 26 3.882 -4.549 1.185 1.00 0.00 O ATOM 365 CB CYS A 26 1.110 -3.074 0.997 1.00 0.00 C ATOM 366 SG CYS A 26 1.262 -1.297 1.342 1.00 0.00 S ATOM 0 H CYS A 26 1.713 -5.606 0.300 1.00 0.00 H new ATOM 0 HA CYS A 26 2.035 -2.920 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.092 -3.284 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.267 -3.628 1.922 1.00 0.00 H new ATOM 371 N GLU A 27 4.283 -2.581 0.191 1.00 0.00 N ATOM 372 CA GLU A 27 5.665 -2.536 0.638 1.00 0.00 C ATOM 373 C GLU A 27 5.971 -1.202 1.304 1.00 0.00 C ATOM 374 O GLU A 27 5.756 -0.144 0.710 1.00 0.00 O ATOM 375 CB GLU A 27 6.606 -2.780 -0.543 1.00 0.00 C ATOM 376 CG GLU A 27 6.392 -4.134 -1.208 1.00 0.00 C ATOM 377 CD GLU A 27 7.446 -4.456 -2.241 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.609 -4.686 -1.851 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.124 -4.492 -3.448 1.00 0.00 O ATOM 0 H GLU A 27 3.987 -1.776 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 27 5.820 -3.324 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.463 -1.992 -1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.638 -2.710 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.390 -4.912 -0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.410 -4.149 -1.681 1.00 0.00 H new ATOM 386 N ALA A 28 6.453 -1.265 2.547 1.00 0.00 N ATOM 387 CA ALA A 28 6.768 -0.073 3.335 1.00 0.00 C ATOM 388 C ALA A 28 5.537 0.805 3.512 1.00 0.00 C ATOM 389 O ALA A 28 5.623 2.033 3.476 1.00 0.00 O ATOM 390 CB ALA A 28 7.901 0.713 2.696 1.00 0.00 C ATOM 0 H ALA A 28 6.635 -2.142 3.034 1.00 0.00 H new ATOM 0 HA ALA A 28 7.094 -0.400 4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.118 1.595 3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.791 0.086 2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.608 1.023 1.693 1.00 0.00 H new ATOM 396 N LEU A 29 4.399 0.148 3.710 1.00 0.00 N ATOM 397 CA LEU A 29 3.106 0.817 3.838 1.00 0.00 C ATOM 398 C LEU A 29 2.786 1.662 2.609 1.00 0.00 C ATOM 399 O LEU A 29 2.115 2.685 2.707 1.00 0.00 O ATOM 400 CB LEU A 29 3.051 1.675 5.108 1.00 0.00 C ATOM 401 CG LEU A 29 3.212 0.908 6.423 1.00 0.00 C ATOM 402 CD1 LEU A 29 2.983 1.829 7.614 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.256 -0.274 6.477 1.00 0.00 C ATOM 0 H LEU A 29 4.346 -0.868 3.787 1.00 0.00 H new ATOM 0 HA LEU A 29 2.347 0.038 3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.833 2.432 5.050 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.098 2.203 5.129 1.00 0.00 H new ATOM 0 HG LEU A 29 4.233 0.528 6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.102 1.264 8.539 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.708 2.642 7.590 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.975 2.240 7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.387 -0.805 7.420 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.229 0.085 6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.466 -0.950 5.648 1.00 0.00 H new ATOM 415 N PHE A 30 3.287 1.236 1.459 1.00 0.00 N ATOM 416 CA PHE A 30 2.925 1.830 0.181 1.00 0.00 C ATOM 417 C PHE A 30 2.637 0.733 -0.830 1.00 0.00 C ATOM 418 O PHE A 30 3.431 -0.199 -0.985 1.00 0.00 O ATOM 419 CB PHE A 30 4.043 2.722 -0.359 1.00 0.00 C ATOM 420 CG PHE A 30 4.137 4.069 0.296 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.413 5.140 -0.202 1.00 0.00 C ATOM 422 CD2 PHE A 30 4.956 4.271 1.393 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.501 6.387 0.383 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.051 5.517 1.983 1.00 0.00 C ATOM 425 CZ PHE A 30 4.323 6.577 1.477 1.00 0.00 C ATOM 0 H PHE A 30 3.956 0.469 1.386 1.00 0.00 H new ATOM 0 HA PHE A 30 2.038 2.444 0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.995 2.205 -0.235 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.893 2.862 -1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.771 4.997 -1.059 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.527 3.446 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.929 7.212 -0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.694 5.662 2.839 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.396 7.552 1.936 1.00 0.00 H new ATOM 435 N CYS A 31 1.507 0.832 -1.510 1.00 0.00 N ATOM 436 CA CYS A 31 1.161 -0.143 -2.530 1.00 0.00 C ATOM 437 C CYS A 31 2.197 -0.119 -3.644 1.00 0.00 C ATOM 438 O CYS A 31 2.444 0.931 -4.246 1.00 0.00 O ATOM 439 CB CYS A 31 -0.240 0.121 -3.084 1.00 0.00 C ATOM 440 SG CYS A 31 -1.566 -0.195 -1.878 1.00 0.00 S ATOM 0 H CYS A 31 0.818 1.572 -1.376 1.00 0.00 H new ATOM 0 HA CYS A 31 1.157 -1.135 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.302 1.157 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.400 -0.506 -3.961 1.00 0.00 H new ATOM 445 N GLN A 32 2.821 -1.274 -3.873 1.00 0.00 N ATOM 446 CA GLN A 32 3.891 -1.417 -4.854 1.00 0.00 C ATOM 447 C GLN A 32 3.494 -0.834 -6.207 1.00 0.00 C ATOM 448 O GLN A 32 4.305 -0.075 -6.783 1.00 0.00 O ATOM 449 CB GLN A 32 4.296 -2.895 -4.982 1.00 0.00 C ATOM 450 CG GLN A 32 3.157 -3.835 -5.347 1.00 0.00 C ATOM 451 CD GLN A 32 2.955 -3.993 -6.843 1.00 0.00 C ATOM 452 OE1 GLN A 32 1.834 -4.191 -7.305 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.038 -3.952 -7.608 1.00 0.00 N ATOM 454 OXT GLN A 32 2.370 -1.106 -6.668 1.00 0.00 O ATOM 0 H GLN A 32 2.596 -2.139 -3.381 1.00 0.00 H new ATOM 0 HA GLN A 32 4.753 -0.849 -4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.076 -2.980 -5.738 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.731 -3.222 -4.037 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.351 -4.814 -4.910 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.234 -3.464 -4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.953 -3.785 -7.189 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.956 -4.087 -8.616 1.00 0.00 H new