USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 9 ASN :FLIP amide:sc= -3.54! C(o=-6!,f=-3.5!) USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= -0.0185 (180deg=-0.443) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0855 USER MOD Single : A 28 TYR OH : rot 123:sc= -2.58! USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.816 K(o=-0.82,f=-4.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot -170:sc= 0.0235 USER MOD Single : A 42 ASN : amide:sc= -0.054 X(o=-0.054,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= -10.3! (180deg=-10.6!) USER MOD Single : A 46 ASN :FLIP amide:sc= -1.91 F(o=-2.5,f=-1.9) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -15.2! C(o=-17!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 -0.275 9.531 4.205 1.00 0.00 N ATOM 150 CA ASN A 9 -1.057 9.370 5.464 1.00 0.00 C ATOM 151 C ASN A 9 -1.761 8.013 5.461 1.00 0.00 C ATOM 152 O ASN A 9 -1.699 7.267 6.417 1.00 0.00 O ATOM 153 CB ASN A 9 -2.109 10.488 5.567 1.00 0.00 C ATOM 154 CG ASN A 9 -2.243 11.205 4.217 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.981 10.674 3.281 1.00 0.00 O flip ATOM 156 ND2 ASN A 9 -1.669 12.256 4.014 1.00 0.00 N flip ATOM 0 HA ASN A 9 -0.380 9.428 6.316 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.071 10.068 5.863 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.821 11.200 6.340 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.092 12.672 4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.764 12.723 3.112 1.00 0.00 H new ATOM 163 N ALA A 10 -2.435 7.689 4.392 1.00 0.00 N ATOM 164 CA ALA A 10 -3.147 6.384 4.323 1.00 0.00 C ATOM 165 C ALA A 10 -2.156 5.277 3.962 1.00 0.00 C ATOM 166 O ALA A 10 -2.518 4.126 3.829 1.00 0.00 O ATOM 167 CB ALA A 10 -4.240 6.459 3.255 1.00 0.00 C ATOM 0 H ALA A 10 -2.523 8.274 3.561 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.597 6.164 5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.763 5.504 3.202 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.948 7.247 3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.789 6.679 2.288 1.00 0.00 H new ATOM 173 N LYS A 11 -0.906 5.616 3.795 1.00 0.00 N ATOM 174 CA LYS A 11 0.099 4.581 3.431 1.00 0.00 C ATOM 175 C LYS A 11 0.201 3.536 4.546 1.00 0.00 C ATOM 176 O LYS A 11 -0.467 2.522 4.523 1.00 0.00 O ATOM 177 CB LYS A 11 1.457 5.250 3.222 1.00 0.00 C ATOM 178 CG LYS A 11 1.376 6.189 2.017 1.00 0.00 C ATOM 179 CD LYS A 11 2.746 6.818 1.764 1.00 0.00 C ATOM 180 CE LYS A 11 3.699 5.758 1.208 1.00 0.00 C ATOM 181 NZ LYS A 11 4.644 5.329 2.278 1.00 0.00 N ATOM 0 H LYS A 11 -0.540 6.563 3.895 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.209 4.084 2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.742 5.808 4.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.226 4.495 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.049 5.638 1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.635 6.968 2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.654 7.645 1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.145 7.231 2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.133 4.901 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.252 6.160 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.909 4.334 2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.497 5.923 2.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.186 5.430 3.206 1.00 0.00 H new ATOM 195 N GLU A 12 1.042 3.769 5.517 1.00 0.00 N ATOM 196 CA GLU A 12 1.195 2.780 6.621 1.00 0.00 C ATOM 197 C GLU A 12 -0.154 2.544 7.306 1.00 0.00 C ATOM 198 O GLU A 12 -0.337 1.573 8.011 1.00 0.00 O ATOM 199 CB GLU A 12 2.203 3.311 7.643 1.00 0.00 C ATOM 200 CG GLU A 12 2.408 2.274 8.749 1.00 0.00 C ATOM 201 CD GLU A 12 3.896 2.173 9.088 1.00 0.00 C ATOM 202 OE1 GLU A 12 4.540 3.207 9.154 1.00 0.00 O ATOM 203 OE2 GLU A 12 4.367 1.063 9.276 1.00 0.00 O ATOM 0 H GLU A 12 1.629 4.600 5.593 1.00 0.00 H new ATOM 0 HA GLU A 12 1.553 1.837 6.209 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.152 3.528 7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.844 4.247 8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.841 2.557 9.636 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.032 1.303 8.426 1.00 0.00 H new ATOM 210 N ASP A 13 -1.099 3.419 7.107 1.00 0.00 N ATOM 211 CA ASP A 13 -2.428 3.230 7.753 1.00 0.00 C ATOM 212 C ASP A 13 -3.038 1.907 7.287 1.00 0.00 C ATOM 213 O ASP A 13 -3.089 0.942 8.023 1.00 0.00 O ATOM 214 CB ASP A 13 -3.354 4.386 7.370 1.00 0.00 C ATOM 215 CG ASP A 13 -3.097 5.578 8.295 1.00 0.00 C ATOM 216 OD1 ASP A 13 -2.429 5.392 9.299 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.574 6.657 7.984 1.00 0.00 O ATOM 0 H ASP A 13 -1.010 4.254 6.528 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.305 3.211 8.836 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.183 4.674 6.333 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.395 4.072 7.446 1.00 0.00 H new ATOM 222 N ALA A 14 -3.502 1.854 6.070 1.00 0.00 N ATOM 223 CA ALA A 14 -4.107 0.591 5.559 1.00 0.00 C ATOM 224 C ALA A 14 -3.019 -0.470 5.409 1.00 0.00 C ATOM 225 O ALA A 14 -3.206 -1.618 5.751 1.00 0.00 O ATOM 226 CB ALA A 14 -4.749 0.847 4.199 1.00 0.00 C ATOM 0 H ALA A 14 -3.489 2.629 5.407 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.864 0.243 6.262 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.191 -0.077 3.826 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.525 1.606 4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.990 1.195 3.498 1.00 0.00 H new ATOM 232 N ILE A 15 -1.882 -0.095 4.900 1.00 0.00 N ATOM 233 CA ILE A 15 -0.782 -1.082 4.733 1.00 0.00 C ATOM 234 C ILE A 15 -0.584 -1.834 6.047 1.00 0.00 C ATOM 235 O ILE A 15 -0.167 -2.971 6.070 1.00 0.00 O ATOM 236 CB ILE A 15 0.511 -0.338 4.401 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.500 0.068 2.930 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.718 -1.244 4.675 1.00 0.00 C ATOM 239 CD1 ILE A 15 1.848 0.692 2.577 1.00 0.00 C ATOM 0 H ILE A 15 -1.666 0.853 4.592 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.032 -1.779 3.933 1.00 0.00 H new ATOM 0 HB ILE A 15 0.584 0.553 5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.311 -0.802 2.301 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.305 0.779 2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.637 -0.708 4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.727 -1.530 5.727 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.649 -2.139 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.849 0.985 1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.016 1.571 3.200 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.642 -0.034 2.752 1.00 0.00 H new ATOM 251 N ALA A 16 -0.849 -1.183 7.140 1.00 0.00 N ATOM 252 CA ALA A 16 -0.649 -1.832 8.469 1.00 0.00 C ATOM 253 C ALA A 16 -1.632 -2.993 8.655 1.00 0.00 C ATOM 254 O ALA A 16 -1.298 -4.017 9.218 1.00 0.00 O ATOM 255 CB ALA A 16 -0.871 -0.797 9.572 1.00 0.00 C ATOM 0 H ALA A 16 -1.197 -0.225 7.175 1.00 0.00 H new ATOM 0 HA ALA A 16 0.367 -2.223 8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.726 -1.266 10.545 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.159 0.020 9.453 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.886 -0.406 9.505 1.00 0.00 H new ATOM 261 N GLU A 17 -2.843 -2.835 8.207 1.00 0.00 N ATOM 262 CA GLU A 17 -3.855 -3.913 8.374 1.00 0.00 C ATOM 263 C GLU A 17 -3.611 -5.049 7.370 1.00 0.00 C ATOM 264 O GLU A 17 -4.008 -6.175 7.594 1.00 0.00 O ATOM 265 CB GLU A 17 -5.239 -3.309 8.139 1.00 0.00 C ATOM 266 CG GLU A 17 -6.271 -4.424 7.964 1.00 0.00 C ATOM 267 CD GLU A 17 -6.461 -5.158 9.292 1.00 0.00 C ATOM 268 OE1 GLU A 17 -5.731 -4.859 10.222 1.00 0.00 O ATOM 269 OE2 GLU A 17 -7.335 -6.007 9.356 1.00 0.00 O ATOM 0 H GLU A 17 -3.179 -1.999 7.728 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.782 -4.328 9.379 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.516 -2.674 8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.223 -2.674 7.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.220 -4.006 7.629 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.941 -5.122 7.195 1.00 0.00 H new ATOM 276 N LEU A 18 -2.982 -4.768 6.263 1.00 0.00 N ATOM 277 CA LEU A 18 -2.746 -5.841 5.250 1.00 0.00 C ATOM 278 C LEU A 18 -1.428 -6.564 5.537 1.00 0.00 C ATOM 279 O LEU A 18 -1.272 -7.731 5.238 1.00 0.00 O ATOM 280 CB LEU A 18 -2.676 -5.215 3.859 1.00 0.00 C ATOM 281 CG LEU A 18 -4.073 -4.777 3.428 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.114 -3.254 3.317 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.404 -5.391 2.066 1.00 0.00 C ATOM 0 H LEU A 18 -2.622 -3.847 6.014 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.565 -6.558 5.300 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.001 -4.359 3.867 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.272 -5.933 3.145 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.802 -5.112 4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.111 -2.938 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.876 -2.812 4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.384 -2.923 2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.402 -5.078 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.675 -5.055 1.329 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.371 -6.478 2.139 1.00 0.00 H new ATOM 295 N LYS A 19 -0.479 -5.879 6.103 1.00 0.00 N ATOM 296 CA LYS A 19 0.831 -6.521 6.399 1.00 0.00 C ATOM 297 C LYS A 19 0.617 -7.708 7.335 1.00 0.00 C ATOM 298 O LYS A 19 1.356 -8.674 7.308 1.00 0.00 O ATOM 299 CB LYS A 19 1.756 -5.502 7.064 1.00 0.00 C ATOM 300 CG LYS A 19 3.181 -6.055 7.102 1.00 0.00 C ATOM 301 CD LYS A 19 3.689 -6.055 8.545 1.00 0.00 C ATOM 302 CE LYS A 19 4.376 -4.722 8.845 1.00 0.00 C ATOM 303 NZ LYS A 19 5.777 -4.761 8.339 1.00 0.00 N ATOM 0 H LYS A 19 -0.553 -4.899 6.375 1.00 0.00 H new ATOM 0 HA LYS A 19 1.284 -6.871 5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.734 -4.562 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.411 -5.287 8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.201 -7.067 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.835 -5.449 6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.859 -6.211 9.234 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.388 -6.878 8.696 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.830 -3.905 8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.371 -4.531 9.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.245 -3.855 8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.294 -5.531 8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.771 -4.924 7.312 1.00 0.00 H new ATOM 317 N LYS A 20 -0.388 -7.647 8.161 1.00 0.00 N ATOM 318 CA LYS A 20 -0.651 -8.774 9.096 1.00 0.00 C ATOM 319 C LYS A 20 -1.515 -9.822 8.391 1.00 0.00 C ATOM 320 O LYS A 20 -1.478 -10.992 8.717 1.00 0.00 O ATOM 321 CB LYS A 20 -1.386 -8.250 10.331 1.00 0.00 C ATOM 322 CG LYS A 20 -0.731 -8.815 11.592 1.00 0.00 C ATOM 323 CD LYS A 20 -1.187 -8.010 12.811 1.00 0.00 C ATOM 324 CE LYS A 20 -2.714 -7.921 12.825 1.00 0.00 C ATOM 325 NZ LYS A 20 -3.151 -7.069 13.968 1.00 0.00 N ATOM 0 H LYS A 20 -1.039 -6.865 8.229 1.00 0.00 H new ATOM 0 HA LYS A 20 0.293 -9.225 9.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.356 -7.161 10.350 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.436 -8.540 10.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.000 -9.864 11.715 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.354 -8.773 11.501 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.832 -8.484 13.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.755 -7.010 12.782 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.073 -7.500 11.886 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.146 -8.918 12.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.189 -7.008 13.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.820 -7.489 14.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.749 -6.115 13.864 1.00 0.00 H new ATOM 339 N ALA A 21 -2.290 -9.413 7.423 1.00 0.00 N ATOM 340 CA ALA A 21 -3.150 -10.388 6.697 1.00 0.00 C ATOM 341 C ALA A 21 -2.267 -11.448 6.037 1.00 0.00 C ATOM 342 O ALA A 21 -2.658 -12.587 5.878 1.00 0.00 O ATOM 343 CB ALA A 21 -3.964 -9.659 5.624 1.00 0.00 C ATOM 0 H ALA A 21 -2.364 -8.447 7.105 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.831 -10.866 7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.592 -10.375 5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.593 -8.903 6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.287 -9.179 4.918 1.00 0.00 H new ATOM 349 N GLY A 22 -1.071 -11.084 5.655 1.00 0.00 N ATOM 350 CA GLY A 22 -0.163 -12.075 5.010 1.00 0.00 C ATOM 351 C GLY A 22 0.231 -11.585 3.615 1.00 0.00 C ATOM 352 O GLY A 22 1.294 -11.896 3.117 1.00 0.00 O ATOM 0 H GLY A 22 -0.685 -10.146 5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.728 -12.217 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.658 -13.043 4.939 1.00 0.00 H new ATOM 356 N ILE A 23 -0.617 -10.824 2.977 1.00 0.00 N ATOM 357 CA ILE A 23 -0.283 -10.323 1.614 1.00 0.00 C ATOM 358 C ILE A 23 1.125 -9.725 1.621 1.00 0.00 C ATOM 359 O ILE A 23 1.367 -8.686 2.203 1.00 0.00 O ATOM 360 CB ILE A 23 -1.291 -9.249 1.203 1.00 0.00 C ATOM 361 CG1 ILE A 23 -2.684 -9.877 1.086 1.00 0.00 C ATOM 362 CG2 ILE A 23 -0.877 -8.656 -0.146 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.663 -8.852 0.511 1.00 0.00 C ATOM 0 H ILE A 23 -1.523 -10.529 3.340 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.323 -11.149 0.904 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.314 -8.459 1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.644 -10.757 0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.026 -10.212 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.594 -7.890 -0.442 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.114 -8.211 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.857 -9.444 -0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.653 -9.301 0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.711 -7.985 1.170 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.323 -8.539 -0.476 1.00 0.00 H new ATOM 375 N THR A 24 2.057 -10.371 0.974 1.00 0.00 N ATOM 376 CA THR A 24 3.447 -9.836 0.943 1.00 0.00 C ATOM 377 C THR A 24 3.734 -9.246 -0.440 1.00 0.00 C ATOM 378 O THR A 24 4.761 -8.638 -0.663 1.00 0.00 O ATOM 379 CB THR A 24 4.439 -10.964 1.232 1.00 0.00 C ATOM 380 OG1 THR A 24 3.805 -12.217 1.017 1.00 0.00 O ATOM 381 CG2 THR A 24 4.909 -10.871 2.685 1.00 0.00 C ATOM 0 H THR A 24 1.916 -11.244 0.467 1.00 0.00 H new ATOM 0 HA THR A 24 3.553 -9.059 1.701 1.00 0.00 H new ATOM 0 HB THR A 24 5.298 -10.873 0.567 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.440 -12.941 1.200 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.616 -11.675 2.891 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.395 -9.909 2.849 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.051 -10.963 3.351 1.00 0.00 H new ATOM 389 N SER A 25 2.835 -9.422 -1.371 1.00 0.00 N ATOM 390 CA SER A 25 3.059 -8.870 -2.735 1.00 0.00 C ATOM 391 C SER A 25 3.503 -7.411 -2.620 1.00 0.00 C ATOM 392 O SER A 25 2.787 -6.574 -2.108 1.00 0.00 O ATOM 393 CB SER A 25 1.761 -8.948 -3.541 1.00 0.00 C ATOM 394 OG SER A 25 1.031 -10.101 -3.144 1.00 0.00 O ATOM 0 H SER A 25 1.956 -9.924 -1.244 1.00 0.00 H new ATOM 0 HA SER A 25 3.831 -9.450 -3.241 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.164 -8.051 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.983 -8.993 -4.607 1.00 0.00 H new ATOM 0 HG SER A 25 0.198 -10.153 -3.657 1.00 0.00 H new ATOM 400 N ASP A 26 4.679 -7.102 -3.088 1.00 0.00 N ATOM 401 CA ASP A 26 5.170 -5.698 -3.003 1.00 0.00 C ATOM 402 C ASP A 26 4.550 -4.867 -4.129 1.00 0.00 C ATOM 403 O ASP A 26 4.898 -3.723 -4.330 1.00 0.00 O ATOM 404 CB ASP A 26 6.694 -5.687 -3.138 1.00 0.00 C ATOM 405 CG ASP A 26 7.318 -5.186 -1.835 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.735 -5.432 -0.791 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.366 -4.568 -1.902 1.00 0.00 O ATOM 0 H ASP A 26 5.322 -7.761 -3.526 1.00 0.00 H new ATOM 0 HA ASP A 26 4.885 -5.270 -2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.057 -6.689 -3.365 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.992 -5.045 -3.967 1.00 0.00 H new ATOM 412 N PHE A 27 3.638 -5.433 -4.868 1.00 0.00 N ATOM 413 CA PHE A 27 3.004 -4.672 -5.981 1.00 0.00 C ATOM 414 C PHE A 27 1.940 -3.729 -5.413 1.00 0.00 C ATOM 415 O PHE A 27 1.587 -2.738 -6.023 1.00 0.00 O ATOM 416 CB PHE A 27 2.368 -5.664 -6.966 1.00 0.00 C ATOM 417 CG PHE A 27 1.339 -4.969 -7.828 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.741 -4.017 -8.772 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.019 -5.283 -7.684 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.787 -3.379 -9.572 1.00 0.00 C ATOM 421 CE2 PHE A 27 -0.975 -4.644 -8.484 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.571 -3.692 -9.428 1.00 0.00 C ATOM 0 H PHE A 27 3.304 -6.389 -4.750 1.00 0.00 H new ATOM 0 HA PHE A 27 3.754 -4.079 -6.504 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.140 -6.105 -7.596 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.899 -6.481 -6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.788 -3.775 -8.883 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.329 -6.018 -6.956 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.097 -2.645 -10.301 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.022 -4.885 -8.373 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.307 -3.199 -10.046 1.00 0.00 H new ATOM 432 N TYR A 28 1.434 -4.020 -4.249 1.00 0.00 N ATOM 433 CA TYR A 28 0.405 -3.130 -3.646 1.00 0.00 C ATOM 434 C TYR A 28 1.095 -2.144 -2.710 1.00 0.00 C ATOM 435 O TYR A 28 0.827 -0.960 -2.732 1.00 0.00 O ATOM 436 CB TYR A 28 -0.605 -3.970 -2.870 1.00 0.00 C ATOM 437 CG TYR A 28 -1.392 -4.801 -3.850 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.888 -4.208 -5.014 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.617 -6.159 -3.602 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.613 -4.968 -5.934 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.343 -6.925 -4.524 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.839 -6.327 -5.692 1.00 0.00 C ATOM 443 OH TYR A 28 -3.551 -7.072 -6.608 1.00 0.00 O ATOM 0 H TYR A 28 1.688 -4.834 -3.689 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.121 -2.583 -4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.092 -4.613 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.273 -3.326 -2.298 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.710 -3.160 -5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.232 -6.616 -2.702 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.999 -4.507 -6.831 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.520 -7.974 -4.336 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.007 -7.831 -6.905 1.00 0.00 H new ATOM 453 N PHE A 29 1.995 -2.622 -1.900 1.00 0.00 N ATOM 454 CA PHE A 29 2.719 -1.708 -0.976 1.00 0.00 C ATOM 455 C PHE A 29 3.484 -0.680 -1.805 1.00 0.00 C ATOM 456 O PHE A 29 3.383 0.511 -1.590 1.00 0.00 O ATOM 457 CB PHE A 29 3.711 -2.510 -0.136 1.00 0.00 C ATOM 458 CG PHE A 29 2.966 -3.337 0.881 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.876 -2.790 1.567 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.367 -4.653 1.141 1.00 0.00 C ATOM 461 CE1 PHE A 29 1.186 -3.562 2.510 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.675 -5.423 2.084 1.00 0.00 C ATOM 463 CZ PHE A 29 1.585 -4.875 2.769 1.00 0.00 C ATOM 0 H PHE A 29 2.261 -3.605 -1.837 1.00 0.00 H new ATOM 0 HA PHE A 29 2.008 -1.209 -0.318 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.306 -3.158 -0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.404 -1.836 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.567 -1.774 1.370 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.210 -5.074 0.614 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.343 -3.141 3.038 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.982 -6.439 2.282 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.052 -5.467 3.498 1.00 0.00 H new ATOM 473 N ASN A 30 4.247 -1.137 -2.762 1.00 0.00 N ATOM 474 CA ASN A 30 5.014 -0.189 -3.614 1.00 0.00 C ATOM 475 C ASN A 30 4.034 0.738 -4.328 1.00 0.00 C ATOM 476 O ASN A 30 4.334 1.881 -4.612 1.00 0.00 O ATOM 477 CB ASN A 30 5.812 -0.973 -4.656 1.00 0.00 C ATOM 478 CG ASN A 30 7.132 -0.255 -4.939 1.00 0.00 C ATOM 479 OD1 ASN A 30 8.130 -0.515 -4.295 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.183 0.643 -5.884 1.00 0.00 N ATOM 0 H ASN A 30 4.371 -2.124 -2.988 1.00 0.00 H new ATOM 0 HA ASN A 30 5.696 0.394 -2.995 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.006 -1.983 -4.295 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.234 -1.068 -5.575 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.059 1.126 -6.082 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.347 0.862 -6.425 1.00 0.00 H new ATOM 487 N ALA A 31 2.862 0.248 -4.625 1.00 0.00 N ATOM 488 CA ALA A 31 1.858 1.092 -5.326 1.00 0.00 C ATOM 489 C ALA A 31 1.222 2.069 -4.333 1.00 0.00 C ATOM 490 O ALA A 31 0.692 3.094 -4.714 1.00 0.00 O ATOM 491 CB ALA A 31 0.775 0.195 -5.928 1.00 0.00 C ATOM 0 H ALA A 31 2.557 -0.702 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 31 2.348 1.656 -6.120 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.037 0.811 -6.443 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.229 -0.497 -6.638 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.286 -0.369 -5.133 1.00 0.00 H new ATOM 497 N ILE A 32 1.270 1.763 -3.064 1.00 0.00 N ATOM 498 CA ILE A 32 0.667 2.682 -2.057 1.00 0.00 C ATOM 499 C ILE A 32 1.496 3.971 -2.004 1.00 0.00 C ATOM 500 O ILE A 32 0.970 5.048 -1.805 1.00 0.00 O ATOM 501 CB ILE A 32 0.625 1.984 -0.680 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.764 1.373 -0.483 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.887 2.990 0.449 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.823 2.475 -0.555 1.00 0.00 C ATOM 0 H ILE A 32 1.699 0.920 -2.683 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.356 2.936 -2.336 1.00 0.00 H new ATOM 0 HB ILE A 32 1.396 1.214 -0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.954 0.621 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.816 0.866 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.853 2.476 1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.870 3.441 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.125 3.769 0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.812 2.039 -0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.636 3.211 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.776 2.962 -1.529 1.00 0.00 H new ATOM 516 N ASN A 33 2.782 3.872 -2.194 1.00 0.00 N ATOM 517 CA ASN A 33 3.632 5.095 -2.167 1.00 0.00 C ATOM 518 C ASN A 33 3.440 5.865 -3.476 1.00 0.00 C ATOM 519 O ASN A 33 3.972 6.942 -3.659 1.00 0.00 O ATOM 520 CB ASN A 33 5.105 4.701 -2.022 1.00 0.00 C ATOM 521 CG ASN A 33 5.216 3.380 -1.255 1.00 0.00 C ATOM 522 OD1 ASN A 33 4.486 3.146 -0.313 1.00 0.00 O ATOM 523 ND2 ASN A 33 6.109 2.501 -1.622 1.00 0.00 N ATOM 0 H ASN A 33 3.281 2.999 -2.366 1.00 0.00 H new ATOM 0 HA ASN A 33 3.344 5.720 -1.322 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.562 4.600 -3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.650 5.484 -1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.193 1.618 -1.118 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.722 2.697 -2.413 1.00 0.00 H new ATOM 530 N LYS A 34 2.686 5.318 -4.392 1.00 0.00 N ATOM 531 CA LYS A 34 2.460 6.011 -5.690 1.00 0.00 C ATOM 532 C LYS A 34 1.020 6.524 -5.752 1.00 0.00 C ATOM 533 O LYS A 34 0.689 7.375 -6.554 1.00 0.00 O ATOM 534 CB LYS A 34 2.694 5.024 -6.834 1.00 0.00 C ATOM 535 CG LYS A 34 4.131 5.160 -7.342 1.00 0.00 C ATOM 536 CD LYS A 34 4.281 6.477 -8.104 1.00 0.00 C ATOM 537 CE LYS A 34 3.217 6.553 -9.201 1.00 0.00 C ATOM 538 NZ LYS A 34 3.703 7.427 -10.305 1.00 0.00 N ATOM 0 H LYS A 34 2.216 4.418 -4.295 1.00 0.00 H new ATOM 0 HA LYS A 34 3.149 6.851 -5.780 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.513 4.005 -6.492 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.991 5.217 -7.644 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.828 5.131 -6.505 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.379 4.321 -7.992 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.175 7.319 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.277 6.545 -8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.000 5.555 -9.582 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.286 6.948 -8.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.980 7.479 -11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.889 8.381 -9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.580 7.032 -10.700 1.00 0.00 H new ATOM 552 N ALA A 35 0.165 6.001 -4.913 1.00 0.00 N ATOM 553 CA ALA A 35 -1.264 6.439 -4.909 1.00 0.00 C ATOM 554 C ALA A 35 -1.353 7.948 -5.149 1.00 0.00 C ATOM 555 O ALA A 35 -0.428 8.687 -4.873 1.00 0.00 O ATOM 556 CB ALA A 35 -1.894 6.102 -3.555 1.00 0.00 C ATOM 0 H ALA A 35 0.396 5.284 -4.225 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.798 5.920 -5.705 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.936 6.420 -3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.842 5.026 -3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.352 6.619 -2.763 1.00 0.00 H new ATOM 562 N LYS A 36 -2.459 8.410 -5.666 1.00 0.00 N ATOM 563 CA LYS A 36 -2.610 9.870 -5.930 1.00 0.00 C ATOM 564 C LYS A 36 -3.151 10.573 -4.683 1.00 0.00 C ATOM 565 O LYS A 36 -2.437 11.283 -4.002 1.00 0.00 O ATOM 566 CB LYS A 36 -3.587 10.077 -7.092 1.00 0.00 C ATOM 567 CG LYS A 36 -2.804 10.223 -8.399 1.00 0.00 C ATOM 568 CD LYS A 36 -1.866 11.428 -8.300 1.00 0.00 C ATOM 569 CE LYS A 36 -0.417 10.944 -8.219 1.00 0.00 C ATOM 570 NZ LYS A 36 0.408 11.961 -7.509 1.00 0.00 N ATOM 0 H LYS A 36 -3.266 7.839 -5.917 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.637 10.290 -6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.273 9.232 -7.159 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.193 10.966 -6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.230 9.317 -8.595 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.492 10.352 -9.235 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.996 12.075 -9.167 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.112 12.022 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.370 9.990 -7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.022 10.775 -9.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.393 11.632 -7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.372 12.861 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.036 12.101 -6.548 1.00 0.00 H new ATOM 584 N THR A 37 -4.407 10.387 -4.378 1.00 0.00 N ATOM 585 CA THR A 37 -4.990 11.051 -3.178 1.00 0.00 C ATOM 586 C THR A 37 -5.187 10.016 -2.072 1.00 0.00 C ATOM 587 O THR A 37 -4.848 8.862 -2.226 1.00 0.00 O ATOM 588 CB THR A 37 -6.342 11.666 -3.541 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.965 10.875 -4.546 1.00 0.00 O ATOM 590 CG2 THR A 37 -6.132 13.087 -4.062 1.00 0.00 C ATOM 0 H THR A 37 -5.054 9.804 -4.908 1.00 0.00 H new ATOM 0 HA THR A 37 -4.315 11.834 -2.832 1.00 0.00 H new ATOM 0 HB THR A 37 -6.979 11.697 -2.657 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.751 11.346 -4.893 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.096 13.526 -4.321 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.654 13.691 -3.290 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.496 13.060 -4.947 1.00 0.00 H new ATOM 598 N VAL A 38 -5.740 10.414 -0.959 1.00 0.00 N ATOM 599 CA VAL A 38 -5.963 9.444 0.150 1.00 0.00 C ATOM 600 C VAL A 38 -7.016 8.430 -0.281 1.00 0.00 C ATOM 601 O VAL A 38 -6.987 7.286 0.120 1.00 0.00 O ATOM 602 CB VAL A 38 -6.432 10.196 1.396 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.693 9.200 2.530 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.342 11.185 1.822 1.00 0.00 C ATOM 0 H VAL A 38 -6.047 11.368 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.035 8.922 0.382 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.353 10.736 1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.027 9.738 3.417 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.463 8.493 2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.774 8.659 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.668 11.726 2.710 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.424 10.641 2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.157 11.893 1.014 1.00 0.00 H new ATOM 614 N GLU A 39 -7.927 8.826 -1.120 1.00 0.00 N ATOM 615 CA GLU A 39 -8.950 7.859 -1.597 1.00 0.00 C ATOM 616 C GLU A 39 -8.254 6.879 -2.537 1.00 0.00 C ATOM 617 O GLU A 39 -8.668 5.749 -2.701 1.00 0.00 O ATOM 618 CB GLU A 39 -10.065 8.599 -2.340 1.00 0.00 C ATOM 619 CG GLU A 39 -9.500 9.252 -3.604 1.00 0.00 C ATOM 620 CD GLU A 39 -10.598 9.342 -4.666 1.00 0.00 C ATOM 621 OE1 GLU A 39 -10.866 8.333 -5.299 1.00 0.00 O ATOM 622 OE2 GLU A 39 -11.151 10.416 -4.828 1.00 0.00 O ATOM 0 H GLU A 39 -8.008 9.771 -1.495 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.398 7.329 -0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.862 7.904 -2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.505 9.358 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.120 10.247 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.660 8.670 -3.983 1.00 0.00 H new ATOM 629 N GLU A 40 -7.174 7.307 -3.135 1.00 0.00 N ATOM 630 CA GLU A 40 -6.414 6.409 -4.044 1.00 0.00 C ATOM 631 C GLU A 40 -5.530 5.505 -3.187 1.00 0.00 C ATOM 632 O GLU A 40 -5.255 4.373 -3.533 1.00 0.00 O ATOM 633 CB GLU A 40 -5.539 7.246 -4.981 1.00 0.00 C ATOM 634 CG GLU A 40 -6.413 7.903 -6.051 1.00 0.00 C ATOM 635 CD GLU A 40 -6.441 7.023 -7.303 1.00 0.00 C ATOM 636 OE1 GLU A 40 -5.544 7.158 -8.118 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.360 6.229 -7.425 1.00 0.00 O ATOM 0 H GLU A 40 -6.786 8.245 -3.031 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.099 5.810 -4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.007 8.009 -4.413 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.785 6.615 -5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.425 8.045 -5.671 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.023 8.891 -6.297 1.00 0.00 H new ATOM 644 N VAL A 41 -5.097 5.997 -2.057 1.00 0.00 N ATOM 645 CA VAL A 41 -4.249 5.174 -1.155 1.00 0.00 C ATOM 646 C VAL A 41 -5.103 4.035 -0.610 1.00 0.00 C ATOM 647 O VAL A 41 -4.831 2.872 -0.830 1.00 0.00 O ATOM 648 CB VAL A 41 -3.754 6.037 0.012 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.829 5.211 0.905 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.991 7.251 -0.524 1.00 0.00 C ATOM 0 H VAL A 41 -5.297 6.939 -1.721 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.390 4.781 -1.699 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.612 6.378 0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.478 5.826 1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.373 4.351 1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.975 4.865 0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.643 7.859 0.311 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.136 6.914 -1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.651 7.846 -1.156 1.00 0.00 H new ATOM 660 N ASN A 42 -6.144 4.370 0.096 1.00 0.00 N ATOM 661 CA ASN A 42 -7.037 3.319 0.655 1.00 0.00 C ATOM 662 C ASN A 42 -7.657 2.521 -0.491 1.00 0.00 C ATOM 663 O ASN A 42 -7.968 1.357 -0.352 1.00 0.00 O ATOM 664 CB ASN A 42 -8.150 3.980 1.471 1.00 0.00 C ATOM 665 CG ASN A 42 -7.593 4.435 2.820 1.00 0.00 C ATOM 666 OD1 ASN A 42 -7.321 3.624 3.684 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.412 5.707 3.040 1.00 0.00 N ATOM 0 H ASN A 42 -6.416 5.329 0.311 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.460 2.652 1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.556 4.833 0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.970 3.278 1.622 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.042 6.022 3.937 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.640 6.387 2.315 1.00 0.00 H new ATOM 674 N ALA A 43 -7.840 3.139 -1.623 1.00 0.00 N ATOM 675 CA ALA A 43 -8.438 2.412 -2.777 1.00 0.00 C ATOM 676 C ALA A 43 -7.427 1.398 -3.322 1.00 0.00 C ATOM 677 O ALA A 43 -7.792 0.377 -3.871 1.00 0.00 O ATOM 678 CB ALA A 43 -8.800 3.412 -3.878 1.00 0.00 C ATOM 0 H ALA A 43 -7.602 4.115 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.337 1.889 -2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.238 2.880 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.519 4.134 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.901 3.935 -4.205 1.00 0.00 H new ATOM 684 N LEU A 44 -6.157 1.677 -3.190 1.00 0.00 N ATOM 685 CA LEU A 44 -5.129 0.735 -3.717 1.00 0.00 C ATOM 686 C LEU A 44 -4.999 -0.496 -2.813 1.00 0.00 C ATOM 687 O LEU A 44 -4.977 -1.615 -3.284 1.00 0.00 O ATOM 688 CB LEU A 44 -3.780 1.450 -3.790 1.00 0.00 C ATOM 689 CG LEU A 44 -3.637 2.116 -5.156 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.606 3.243 -5.071 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.177 1.075 -6.180 1.00 0.00 C ATOM 0 H LEU A 44 -5.789 2.515 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.437 0.406 -4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.708 2.196 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.969 0.739 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.597 2.530 -5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.505 3.718 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.934 3.982 -4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.643 2.833 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.074 1.547 -7.157 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.216 0.662 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.913 0.274 -6.240 1.00 0.00 H new ATOM 703 N LYS A 45 -4.890 -0.309 -1.525 1.00 0.00 N ATOM 704 CA LYS A 45 -4.737 -1.486 -0.623 1.00 0.00 C ATOM 705 C LYS A 45 -6.079 -2.205 -0.465 1.00 0.00 C ATOM 706 O LYS A 45 -6.150 -3.417 -0.512 1.00 0.00 O ATOM 707 CB LYS A 45 -4.219 -1.019 0.743 1.00 0.00 C ATOM 708 CG LYS A 45 -2.846 -0.363 0.570 1.00 0.00 C ATOM 709 CD LYS A 45 -1.831 -1.412 0.106 1.00 0.00 C ATOM 710 CE LYS A 45 -1.460 -2.319 1.276 1.00 0.00 C ATOM 711 NZ LYS A 45 -2.053 -3.669 1.071 1.00 0.00 N ATOM 0 H LYS A 45 -4.900 0.600 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.020 -2.183 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.919 -0.311 1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.146 -1.866 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.907 0.446 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.522 0.080 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.251 -2.004 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.939 -0.922 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.376 -2.396 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.822 -1.890 2.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.915 -4.242 1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.070 -3.575 0.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.588 -4.134 0.265 1.00 0.00 H new ATOM 725 N ASN A 46 -7.143 -1.477 -0.285 1.00 0.00 N ATOM 726 CA ASN A 46 -8.473 -2.133 -0.131 1.00 0.00 C ATOM 727 C ASN A 46 -8.881 -2.775 -1.459 1.00 0.00 C ATOM 728 O ASN A 46 -9.708 -3.664 -1.500 1.00 0.00 O ATOM 729 CB ASN A 46 -9.516 -1.089 0.266 1.00 0.00 C ATOM 730 CG ASN A 46 -9.095 -0.411 1.570 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.340 0.859 1.736 1.00 0.00 O flip ATOM 732 ND2 ASN A 46 -8.538 -1.043 2.446 1.00 0.00 N flip ATOM 0 H ASN A 46 -7.152 -0.458 -0.238 1.00 0.00 H new ATOM 0 HA ASN A 46 -8.411 -2.898 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.620 -0.346 -0.525 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.490 -1.562 0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.347 -2.036 2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.262 -0.580 3.312 1.00 0.00 H new ATOM 739 N GLU A 47 -8.311 -2.332 -2.546 1.00 0.00 N ATOM 740 CA GLU A 47 -8.675 -2.920 -3.865 1.00 0.00 C ATOM 741 C GLU A 47 -7.938 -4.243 -4.059 1.00 0.00 C ATOM 742 O GLU A 47 -8.196 -4.967 -4.995 1.00 0.00 O ATOM 743 CB GLU A 47 -8.296 -1.948 -4.985 1.00 0.00 C ATOM 744 CG GLU A 47 -8.414 -2.654 -6.337 1.00 0.00 C ATOM 745 CD GLU A 47 -8.641 -1.613 -7.434 1.00 0.00 C ATOM 746 OE1 GLU A 47 -7.798 -0.743 -7.581 1.00 0.00 O ATOM 747 OE2 GLU A 47 -9.655 -1.701 -8.106 1.00 0.00 O ATOM 0 H GLU A 47 -7.611 -1.591 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.750 -3.100 -3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.949 -1.076 -4.960 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.278 -1.588 -4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.508 -3.224 -6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.240 -3.365 -6.318 1.00 0.00 H new ATOM 754 N ILE A 48 -7.040 -4.576 -3.172 1.00 0.00 N ATOM 755 CA ILE A 48 -6.312 -5.869 -3.298 1.00 0.00 C ATOM 756 C ILE A 48 -7.301 -6.998 -3.034 1.00 0.00 C ATOM 757 O ILE A 48 -7.309 -8.004 -3.711 1.00 0.00 O ATOM 758 CB ILE A 48 -5.185 -5.927 -2.270 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.224 -4.760 -2.506 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.429 -7.249 -2.414 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.230 -4.676 -1.349 1.00 0.00 C ATOM 0 H ILE A 48 -6.780 -4.008 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.884 -5.965 -4.296 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.603 -5.858 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.692 -4.898 -3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.782 -3.827 -2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.624 -7.290 -1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.114 -8.080 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.009 -7.320 -3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.545 -3.845 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -3.770 -4.518 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.664 -5.605 -1.287 1.00 0.00 H new ATOM 773 N LEU A 49 -8.142 -6.831 -2.054 1.00 0.00 N ATOM 774 CA LEU A 49 -9.139 -7.892 -1.750 1.00 0.00 C ATOM 775 C LEU A 49 -9.815 -8.343 -3.048 1.00 0.00 C ATOM 776 O LEU A 49 -10.187 -9.491 -3.192 1.00 0.00 O ATOM 777 CB LEU A 49 -10.189 -7.344 -0.783 1.00 0.00 C ATOM 778 CG LEU A 49 -9.732 -7.589 0.657 1.00 0.00 C ATOM 779 CD1 LEU A 49 -10.671 -6.863 1.623 1.00 0.00 C ATOM 780 CD2 LEU A 49 -9.763 -9.091 0.950 1.00 0.00 C ATOM 0 H LEU A 49 -8.182 -6.009 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.637 -8.744 -1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.335 -6.277 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.149 -7.829 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 49 -8.718 -7.212 0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.345 -7.038 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -10.652 -5.793 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.686 -7.240 1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -9.438 -9.269 1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -10.778 -9.466 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -9.095 -9.610 0.263 1.00 0.00 H new ATOM 792 N LYS A 50 -9.981 -7.457 -3.997 1.00 0.00 N ATOM 793 CA LYS A 50 -10.638 -7.862 -5.275 1.00 0.00 C ATOM 794 C LYS A 50 -9.651 -7.739 -6.438 1.00 0.00 C ATOM 795 O LYS A 50 -9.956 -8.084 -7.562 1.00 0.00 O ATOM 796 CB LYS A 50 -11.844 -6.963 -5.541 1.00 0.00 C ATOM 797 CG LYS A 50 -12.961 -7.297 -4.553 1.00 0.00 C ATOM 798 CD LYS A 50 -13.890 -6.090 -4.411 1.00 0.00 C ATOM 799 CE LYS A 50 -14.147 -5.818 -2.929 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.304 -6.637 -2.472 1.00 0.00 N ATOM 0 H LYS A 50 -9.693 -6.480 -3.943 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.964 -8.899 -5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.558 -5.916 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.195 -7.102 -6.563 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.523 -8.164 -4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.538 -7.560 -3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.441 -5.215 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.832 -6.280 -4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.260 -6.062 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.352 -4.759 -2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.482 -6.454 -1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.148 -6.384 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.091 -7.646 -2.609 1.00 0.00 H new ATOM 814 N ALA A 51 -8.472 -7.256 -6.180 1.00 0.00 N ATOM 815 CA ALA A 51 -7.468 -7.118 -7.269 1.00 0.00 C ATOM 816 C ALA A 51 -6.479 -8.279 -7.191 1.00 0.00 C ATOM 817 O ALA A 51 -5.586 -8.405 -8.007 1.00 0.00 O ATOM 818 CB ALA A 51 -6.717 -5.796 -7.104 1.00 0.00 C ATOM 0 H ALA A 51 -8.158 -6.949 -5.259 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.971 -7.130 -8.236 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.981 -5.694 -7.901 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.424 -4.967 -7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.210 -5.783 -6.139 1.00 0.00 H new ATOM 824 N HIS A 52 -6.627 -9.126 -6.212 1.00 0.00 N ATOM 825 CA HIS A 52 -5.694 -10.272 -6.074 1.00 0.00 C ATOM 826 C HIS A 52 -6.343 -11.338 -5.185 1.00 0.00 C ATOM 827 O HIS A 52 -7.534 -11.310 -4.946 1.00 0.00 O ATOM 828 CB HIS A 52 -4.368 -9.756 -5.486 1.00 0.00 C ATOM 829 CG HIS A 52 -4.264 -10.031 -4.010 1.00 0.00 C ATOM 830 ND1 HIS A 52 -5.170 -9.930 -2.987 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -3.078 -10.442 -3.427 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -4.558 -10.271 -1.784 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -3.297 -10.569 -2.109 1.00 0.00 N flip ATOM 0 H HIS A 52 -7.356 -9.072 -5.501 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.482 -10.730 -7.040 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.533 -10.229 -6.003 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.286 -8.683 -5.662 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.145 -9.648 -3.091 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.146 -10.627 -3.940 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.006 -10.290 -0.801 1.00 0.00 H new ATOM 841 N ALA A 53 -5.581 -12.278 -4.701 1.00 0.00 N ATOM 842 CA ALA A 53 -6.174 -13.337 -3.837 1.00 0.00 C ATOM 843 C ALA A 53 -7.209 -14.126 -4.643 1.00 0.00 C ATOM 844 O ALA A 53 -8.389 -13.879 -4.458 1.00 0.00 O ATOM 845 CB ALA A 53 -6.855 -12.691 -2.627 1.00 0.00 C ATOM 846 OXT ALA A 53 -6.802 -14.961 -5.434 1.00 0.00 O ATOM 0 H ALA A 53 -4.578 -12.359 -4.865 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.388 -14.009 -3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.288 -13.467 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.120 -12.126 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.643 -12.019 -2.968 1.00 0.00 H new