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 : amide:sc= -2.11! C(o=-2.1!,f=-4.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -137:sc= -0.697 (180deg=-1.27) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0455 (180deg=-0.332) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00294 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 106:sc= -3.99! USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.18 K(o=-1.2,f=-4.7!) 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 180:sc= -0.0599 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.179 F(o=-0.81,f=-0.18) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= -0.0854 (180deg=-0.156) USER MOD Single : A 46 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.14) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -4.71! C(o=-9.5!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 1.405 9.148 3.435 1.00 0.00 N ATOM 150 CA ASN A 9 0.805 9.294 4.794 1.00 0.00 C ATOM 151 C ASN A 9 -0.098 8.092 5.097 1.00 0.00 C ATOM 152 O ASN A 9 0.001 7.483 6.143 1.00 0.00 O ATOM 153 CB ASN A 9 -0.021 10.584 4.854 1.00 0.00 C ATOM 154 CG ASN A 9 -1.196 10.492 3.877 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.334 10.380 4.287 1.00 0.00 O ATOM 156 ND2 ASN A 9 -0.966 10.533 2.592 1.00 0.00 N ATOM 0 HA ASN A 9 1.603 9.338 5.535 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.390 10.744 5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.606 11.440 4.604 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.742 10.471 1.933 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.010 10.627 2.248 1.00 0.00 H new ATOM 163 N ALA A 10 -0.978 7.745 4.194 1.00 0.00 N ATOM 164 CA ALA A 10 -1.882 6.585 4.440 1.00 0.00 C ATOM 165 C ALA A 10 -1.136 5.285 4.143 1.00 0.00 C ATOM 166 O ALA A 10 -1.565 4.212 4.518 1.00 0.00 O ATOM 167 CB ALA A 10 -3.104 6.686 3.525 1.00 0.00 C ATOM 0 H ALA A 10 -1.109 8.215 3.298 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.204 6.592 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.765 5.838 3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.639 7.613 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.781 6.679 2.484 1.00 0.00 H new ATOM 173 N LYS A 11 -0.029 5.370 3.464 1.00 0.00 N ATOM 174 CA LYS A 11 0.736 4.135 3.133 1.00 0.00 C ATOM 175 C LYS A 11 1.226 3.465 4.419 1.00 0.00 C ATOM 176 O LYS A 11 1.329 2.260 4.494 1.00 0.00 O ATOM 177 CB LYS A 11 1.937 4.482 2.248 1.00 0.00 C ATOM 178 CG LYS A 11 2.490 5.854 2.632 1.00 0.00 C ATOM 179 CD LYS A 11 4.019 5.795 2.679 1.00 0.00 C ATOM 180 CE LYS A 11 4.461 4.876 3.819 1.00 0.00 C ATOM 181 NZ LYS A 11 5.891 5.140 4.148 1.00 0.00 N ATOM 0 H LYS A 11 0.380 6.240 3.123 1.00 0.00 H new ATOM 0 HA LYS A 11 0.081 3.450 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.712 3.724 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.639 4.481 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.167 6.603 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.097 6.157 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.408 5.427 1.730 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.428 6.795 2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.838 5.044 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.330 3.833 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.190 4.514 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.479 4.958 3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.003 6.132 4.441 1.00 0.00 H new ATOM 195 N GLU A 12 1.529 4.226 5.432 1.00 0.00 N ATOM 196 CA GLU A 12 2.010 3.605 6.702 1.00 0.00 C ATOM 197 C GLU A 12 0.823 3.358 7.635 1.00 0.00 C ATOM 198 O GLU A 12 0.710 2.313 8.244 1.00 0.00 O ATOM 199 CB GLU A 12 3.008 4.540 7.387 1.00 0.00 C ATOM 200 CG GLU A 12 4.432 4.181 6.952 1.00 0.00 C ATOM 201 CD GLU A 12 5.026 3.163 7.929 1.00 0.00 C ATOM 202 OE1 GLU A 12 4.562 3.113 9.056 1.00 0.00 O ATOM 203 OE2 GLU A 12 5.935 2.452 7.532 1.00 0.00 O ATOM 0 H GLU A 12 1.466 5.244 5.439 1.00 0.00 H new ATOM 0 HA GLU A 12 2.498 2.657 6.475 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.788 5.576 7.128 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.916 4.456 8.470 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.422 3.769 5.943 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.051 5.077 6.924 1.00 0.00 H new ATOM 210 N ASP A 13 -0.062 4.309 7.757 1.00 0.00 N ATOM 211 CA ASP A 13 -1.238 4.122 8.657 1.00 0.00 C ATOM 212 C ASP A 13 -2.136 3.012 8.108 1.00 0.00 C ATOM 213 O ASP A 13 -2.955 2.456 8.812 1.00 0.00 O ATOM 214 CB ASP A 13 -2.037 5.425 8.729 1.00 0.00 C ATOM 215 CG ASP A 13 -1.228 6.481 9.484 1.00 0.00 C ATOM 216 OD1 ASP A 13 -0.759 6.174 10.569 1.00 0.00 O ATOM 217 OD2 ASP A 13 -1.090 7.576 8.966 1.00 0.00 O ATOM 0 H ASP A 13 -0.023 5.206 7.274 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.888 3.849 9.653 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.267 5.778 7.724 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.989 5.253 9.232 1.00 0.00 H new ATOM 222 N ALA A 14 -1.991 2.690 6.855 1.00 0.00 N ATOM 223 CA ALA A 14 -2.836 1.618 6.257 1.00 0.00 C ATOM 224 C ALA A 14 -2.043 0.314 6.219 1.00 0.00 C ATOM 225 O ALA A 14 -2.544 -0.741 6.541 1.00 0.00 O ATOM 226 CB ALA A 14 -3.219 2.012 4.834 1.00 0.00 C ATOM 0 H ALA A 14 -1.323 3.123 6.217 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.736 1.485 6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.837 1.230 4.394 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.777 2.948 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.316 2.140 4.237 1.00 0.00 H new ATOM 232 N ILE A 15 -0.806 0.386 5.823 1.00 0.00 N ATOM 233 CA ILE A 15 0.037 -0.840 5.759 1.00 0.00 C ATOM 234 C ILE A 15 0.193 -1.422 7.164 1.00 0.00 C ATOM 235 O ILE A 15 0.377 -2.608 7.346 1.00 0.00 O ATOM 236 CB ILE A 15 1.415 -0.456 5.227 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.322 -0.171 3.730 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.406 -1.594 5.465 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.655 0.394 3.244 1.00 0.00 C ATOM 0 H ILE A 15 -0.338 1.247 5.539 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.430 -1.578 5.107 1.00 0.00 H new ATOM 0 HB ILE A 15 1.762 0.435 5.751 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.081 -1.085 3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.518 0.538 3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.386 -1.309 5.082 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.479 -1.795 6.534 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.061 -2.490 4.950 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.595 0.600 2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.876 1.317 3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.447 -0.331 3.430 1.00 0.00 H new ATOM 251 N ALA A 16 0.142 -0.582 8.156 1.00 0.00 N ATOM 252 CA ALA A 16 0.310 -1.068 9.556 1.00 0.00 C ATOM 253 C ALA A 16 -0.884 -1.931 9.966 1.00 0.00 C ATOM 254 O ALA A 16 -0.836 -2.646 10.947 1.00 0.00 O ATOM 255 CB ALA A 16 0.417 0.130 10.502 1.00 0.00 C ATOM 0 H ALA A 16 -0.009 0.422 8.061 1.00 0.00 H new ATOM 0 HA ALA A 16 1.218 -1.668 9.614 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.540 -0.224 11.525 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.277 0.738 10.223 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.490 0.731 10.432 1.00 0.00 H new ATOM 261 N GLU A 17 -1.958 -1.868 9.232 1.00 0.00 N ATOM 262 CA GLU A 17 -3.149 -2.680 9.589 1.00 0.00 C ATOM 263 C GLU A 17 -3.447 -3.686 8.472 1.00 0.00 C ATOM 264 O GLU A 17 -4.204 -4.619 8.655 1.00 0.00 O ATOM 265 CB GLU A 17 -4.346 -1.749 9.770 1.00 0.00 C ATOM 266 CG GLU A 17 -5.623 -2.580 9.854 1.00 0.00 C ATOM 267 CD GLU A 17 -6.832 -1.653 9.997 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.262 -1.113 8.991 1.00 0.00 O ATOM 269 OE2 GLU A 17 -7.308 -1.499 11.110 1.00 0.00 O ATOM 0 H GLU A 17 -2.061 -1.288 8.399 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.957 -3.224 10.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.225 -1.154 10.676 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.407 -1.050 8.936 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.728 -3.195 8.960 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.571 -3.260 10.704 1.00 0.00 H new ATOM 276 N LEU A 18 -2.861 -3.509 7.319 1.00 0.00 N ATOM 277 CA LEU A 18 -3.120 -4.460 6.202 1.00 0.00 C ATOM 278 C LEU A 18 -2.101 -5.595 6.254 1.00 0.00 C ATOM 279 O LEU A 18 -2.394 -6.721 5.906 1.00 0.00 O ATOM 280 CB LEU A 18 -2.997 -3.732 4.863 1.00 0.00 C ATOM 281 CG LEU A 18 -3.883 -2.488 4.876 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.268 -1.415 3.977 1.00 0.00 C ATOM 283 CD2 LEU A 18 -5.276 -2.851 4.356 1.00 0.00 C ATOM 0 H LEU A 18 -2.216 -2.749 7.103 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.127 -4.865 6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.959 -3.450 4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.293 -4.394 4.049 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.962 -2.107 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.900 -0.527 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.275 -1.157 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.190 -1.795 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.910 -1.964 4.365 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.197 -3.231 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.715 -3.617 4.995 1.00 0.00 H new ATOM 295 N LYS A 19 -0.904 -5.313 6.686 1.00 0.00 N ATOM 296 CA LYS A 19 0.120 -6.388 6.756 1.00 0.00 C ATOM 297 C LYS A 19 -0.418 -7.522 7.632 1.00 0.00 C ATOM 298 O LYS A 19 0.042 -8.644 7.566 1.00 0.00 O ATOM 299 CB LYS A 19 1.423 -5.821 7.339 1.00 0.00 C ATOM 300 CG LYS A 19 1.371 -5.830 8.871 1.00 0.00 C ATOM 301 CD LYS A 19 2.450 -4.897 9.426 1.00 0.00 C ATOM 302 CE LYS A 19 3.775 -5.153 8.702 1.00 0.00 C ATOM 303 NZ LYS A 19 4.099 -6.607 8.748 1.00 0.00 N ATOM 0 H LYS A 19 -0.593 -4.391 6.991 1.00 0.00 H new ATOM 0 HA LYS A 19 0.332 -6.775 5.759 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.271 -6.413 6.994 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.577 -4.803 6.980 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.387 -5.509 9.214 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.524 -6.843 9.244 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.148 -3.858 9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.572 -5.062 10.497 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.706 -4.818 7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.574 -4.577 9.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.109 -6.731 8.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.528 -7.067 9.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.887 -7.039 7.826 1.00 0.00 H new ATOM 317 N LYS A 20 -1.399 -7.234 8.445 1.00 0.00 N ATOM 318 CA LYS A 20 -1.977 -8.293 9.317 1.00 0.00 C ATOM 319 C LYS A 20 -3.075 -9.029 8.545 1.00 0.00 C ATOM 320 O LYS A 20 -3.305 -10.205 8.742 1.00 0.00 O ATOM 321 CB LYS A 20 -2.570 -7.655 10.577 1.00 0.00 C ATOM 322 CG LYS A 20 -2.215 -8.508 11.796 1.00 0.00 C ATOM 323 CD LYS A 20 -2.635 -7.779 13.075 1.00 0.00 C ATOM 324 CE LYS A 20 -3.920 -8.403 13.622 1.00 0.00 C ATOM 325 NZ LYS A 20 -5.035 -8.165 12.663 1.00 0.00 N ATOM 0 H LYS A 20 -1.824 -6.312 8.542 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.198 -8.997 9.608 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.183 -6.644 10.702 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.653 -7.572 10.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.717 -9.474 11.735 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.143 -8.706 11.814 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.842 -7.843 13.820 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.792 -6.721 12.868 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.780 -9.473 13.776 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.162 -7.970 14.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.938 -8.420 13.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.053 -7.161 12.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.893 -8.748 11.814 1.00 0.00 H new ATOM 339 N ALA A 21 -3.750 -8.342 7.661 1.00 0.00 N ATOM 340 CA ALA A 21 -4.830 -8.999 6.869 1.00 0.00 C ATOM 341 C ALA A 21 -4.265 -10.236 6.168 1.00 0.00 C ATOM 342 O ALA A 21 -4.994 -11.124 5.772 1.00 0.00 O ATOM 343 CB ALA A 21 -5.361 -8.018 5.820 1.00 0.00 C ATOM 0 H ALA A 21 -3.600 -7.355 7.454 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.641 -9.295 7.534 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.150 -8.497 5.241 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.761 -7.135 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.550 -7.723 5.154 1.00 0.00 H new ATOM 349 N GLY A 22 -2.972 -10.300 6.011 1.00 0.00 N ATOM 350 CA GLY A 22 -2.362 -11.481 5.335 1.00 0.00 C ATOM 351 C GLY A 22 -1.686 -11.032 4.039 1.00 0.00 C ATOM 352 O GLY A 22 -0.624 -11.505 3.685 1.00 0.00 O ATOM 0 H GLY A 22 -2.311 -9.587 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.633 -11.954 5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.128 -12.226 5.119 1.00 0.00 H new ATOM 356 N ILE A 23 -2.292 -10.122 3.327 1.00 0.00 N ATOM 357 CA ILE A 23 -1.684 -9.644 2.054 1.00 0.00 C ATOM 358 C ILE A 23 -0.254 -9.171 2.322 1.00 0.00 C ATOM 359 O ILE A 23 -0.034 -8.139 2.925 1.00 0.00 O ATOM 360 CB ILE A 23 -2.511 -8.487 1.495 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.972 -8.926 1.365 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.971 -8.093 0.119 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.754 -7.882 0.568 1.00 0.00 C ATOM 0 H ILE A 23 -3.182 -9.689 3.572 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.668 -10.458 1.329 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.446 -7.632 2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.028 -9.894 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.414 -9.049 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.560 -7.268 -0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.930 -7.784 0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.037 -8.946 -0.556 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.793 -8.197 0.477 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.709 -6.923 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.317 -7.781 -0.426 1.00 0.00 H new ATOM 375 N THR A 24 0.720 -9.918 1.881 1.00 0.00 N ATOM 376 CA THR A 24 2.135 -9.512 2.113 1.00 0.00 C ATOM 377 C THR A 24 2.811 -9.216 0.773 1.00 0.00 C ATOM 378 O THR A 24 4.003 -8.997 0.704 1.00 0.00 O ATOM 379 CB THR A 24 2.882 -10.647 2.819 1.00 0.00 C ATOM 380 OG1 THR A 24 2.320 -11.893 2.432 1.00 0.00 O ATOM 381 CG2 THR A 24 2.758 -10.478 4.334 1.00 0.00 C ATOM 0 H THR A 24 0.597 -10.792 1.370 1.00 0.00 H new ATOM 0 HA THR A 24 2.157 -8.617 2.735 1.00 0.00 H new ATOM 0 HB THR A 24 3.935 -10.619 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.798 -12.621 2.882 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.290 -11.287 4.835 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.189 -9.522 4.630 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.706 -10.505 4.618 1.00 0.00 H new ATOM 389 N SER A 25 2.061 -9.207 -0.293 1.00 0.00 N ATOM 390 CA SER A 25 2.668 -8.923 -1.623 1.00 0.00 C ATOM 391 C SER A 25 3.306 -7.534 -1.600 1.00 0.00 C ATOM 392 O SER A 25 2.900 -6.666 -0.854 1.00 0.00 O ATOM 393 CB SER A 25 1.586 -8.972 -2.703 1.00 0.00 C ATOM 394 OG SER A 25 2.194 -9.228 -3.962 1.00 0.00 O ATOM 0 H SER A 25 1.056 -9.384 -0.301 1.00 0.00 H new ATOM 0 HA SER A 25 3.429 -9.671 -1.843 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.859 -9.751 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.043 -8.028 -2.733 1.00 0.00 H new ATOM 0 HG SER A 25 1.504 -9.262 -4.657 1.00 0.00 H new ATOM 400 N ASP A 26 4.306 -7.317 -2.410 1.00 0.00 N ATOM 401 CA ASP A 26 4.969 -5.984 -2.430 1.00 0.00 C ATOM 402 C ASP A 26 4.457 -5.175 -3.622 1.00 0.00 C ATOM 403 O ASP A 26 4.736 -4.003 -3.753 1.00 0.00 O ATOM 404 CB ASP A 26 6.483 -6.171 -2.555 1.00 0.00 C ATOM 405 CG ASP A 26 6.824 -6.648 -3.969 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.185 -7.582 -4.427 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.715 -6.072 -4.569 1.00 0.00 O ATOM 0 H ASP A 26 4.691 -8.004 -3.058 1.00 0.00 H new ATOM 0 HA ASP A 26 4.741 -5.452 -1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.995 -5.232 -2.343 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.832 -6.897 -1.821 1.00 0.00 H new ATOM 412 N PHE A 27 3.714 -5.792 -4.498 1.00 0.00 N ATOM 413 CA PHE A 27 3.192 -5.055 -5.683 1.00 0.00 C ATOM 414 C PHE A 27 2.045 -4.137 -5.252 1.00 0.00 C ATOM 415 O PHE A 27 1.756 -3.146 -5.893 1.00 0.00 O ATOM 416 CB PHE A 27 2.696 -6.070 -6.724 1.00 0.00 C ATOM 417 CG PHE A 27 1.729 -5.414 -7.684 1.00 0.00 C ATOM 418 CD1 PHE A 27 2.176 -4.420 -8.560 1.00 0.00 C ATOM 419 CD2 PHE A 27 0.383 -5.806 -7.697 1.00 0.00 C ATOM 420 CE1 PHE A 27 1.281 -3.819 -9.453 1.00 0.00 C ATOM 421 CE2 PHE A 27 -0.513 -5.204 -8.589 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.064 -4.210 -9.467 1.00 0.00 C ATOM 0 H PHE A 27 3.446 -6.775 -4.445 1.00 0.00 H new ATOM 0 HA PHE A 27 3.983 -4.446 -6.121 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.543 -6.479 -7.275 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.209 -6.906 -6.222 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.212 -4.116 -8.548 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.037 -6.572 -7.019 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.628 -3.054 -10.131 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.550 -5.506 -8.600 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.755 -3.745 -10.155 1.00 0.00 H new ATOM 432 N TYR A 28 1.392 -4.456 -4.171 1.00 0.00 N ATOM 433 CA TYR A 28 0.269 -3.599 -3.702 1.00 0.00 C ATOM 434 C TYR A 28 0.792 -2.612 -2.664 1.00 0.00 C ATOM 435 O TYR A 28 0.447 -1.446 -2.665 1.00 0.00 O ATOM 436 CB TYR A 28 -0.809 -4.481 -3.074 1.00 0.00 C ATOM 437 CG TYR A 28 -1.446 -5.311 -4.154 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.849 -4.703 -5.347 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.628 -6.684 -3.969 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.438 -5.466 -6.357 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.217 -7.455 -4.980 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.623 -6.841 -6.177 1.00 0.00 C ATOM 443 OH TYR A 28 -3.199 -7.587 -7.183 1.00 0.00 O ATOM 0 H TYR A 28 1.587 -5.273 -3.592 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.156 -3.051 -4.543 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.372 -5.125 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.560 -3.865 -2.579 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.704 -3.642 -5.487 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.315 -7.151 -3.047 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.751 -4.995 -7.277 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.358 -8.517 -4.840 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.511 -8.126 -7.626 1.00 0.00 H new ATOM 453 N PHE A 29 1.624 -3.074 -1.779 1.00 0.00 N ATOM 454 CA PHE A 29 2.181 -2.174 -0.735 1.00 0.00 C ATOM 455 C PHE A 29 3.012 -1.070 -1.394 1.00 0.00 C ATOM 456 O PHE A 29 2.892 0.090 -1.056 1.00 0.00 O ATOM 457 CB PHE A 29 3.067 -2.984 0.209 1.00 0.00 C ATOM 458 CG PHE A 29 2.207 -3.670 1.248 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.145 -2.983 1.856 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.471 -5.000 1.601 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.352 -3.626 2.813 1.00 0.00 C ATOM 462 CE2 PHE A 29 1.676 -5.640 2.562 1.00 0.00 C ATOM 463 CZ PHE A 29 0.617 -4.954 3.166 1.00 0.00 C ATOM 0 H PHE A 29 1.945 -4.041 -1.733 1.00 0.00 H new ATOM 0 HA PHE A 29 1.364 -1.721 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.635 -3.725 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.791 -2.330 0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.940 -1.958 1.585 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.286 -5.532 1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.466 -3.097 3.280 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.881 -6.664 2.836 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.004 -5.449 3.905 1.00 0.00 H new ATOM 473 N ASN A 30 3.855 -1.417 -2.329 1.00 0.00 N ATOM 474 CA ASN A 30 4.687 -0.374 -2.995 1.00 0.00 C ATOM 475 C ASN A 30 3.785 0.570 -3.795 1.00 0.00 C ATOM 476 O ASN A 30 3.993 1.767 -3.822 1.00 0.00 O ATOM 477 CB ASN A 30 5.693 -1.036 -3.938 1.00 0.00 C ATOM 478 CG ASN A 30 7.115 -0.719 -3.470 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.702 0.258 -3.892 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.698 -1.508 -2.610 1.00 0.00 N ATOM 0 H ASN A 30 4.003 -2.371 -2.659 1.00 0.00 H new ATOM 0 HA ASN A 30 5.224 0.193 -2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.536 -2.115 -3.955 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.545 -0.676 -4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.646 -1.305 -2.292 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.206 -2.328 -2.255 1.00 0.00 H new ATOM 487 N ALA A 31 2.784 0.043 -4.445 1.00 0.00 N ATOM 488 CA ALA A 31 1.871 0.911 -5.241 1.00 0.00 C ATOM 489 C ALA A 31 1.000 1.740 -4.295 1.00 0.00 C ATOM 490 O ALA A 31 0.315 2.655 -4.707 1.00 0.00 O ATOM 491 CB ALA A 31 0.977 0.037 -6.120 1.00 0.00 C ATOM 0 H ALA A 31 2.559 -0.952 -4.459 1.00 0.00 H new ATOM 0 HA ALA A 31 2.461 1.578 -5.870 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.309 0.671 -6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.596 -0.554 -6.794 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.388 -0.630 -5.490 1.00 0.00 H new ATOM 497 N ILE A 32 1.021 1.423 -3.030 1.00 0.00 N ATOM 498 CA ILE A 32 0.194 2.188 -2.056 1.00 0.00 C ATOM 499 C ILE A 32 0.721 3.630 -1.973 1.00 0.00 C ATOM 500 O ILE A 32 0.004 4.544 -1.615 1.00 0.00 O ATOM 501 CB ILE A 32 0.258 1.479 -0.684 1.00 0.00 C ATOM 502 CG1 ILE A 32 -1.163 1.138 -0.225 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.933 2.359 0.376 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.501 -0.300 -0.628 1.00 0.00 C ATOM 0 H ILE A 32 1.576 0.667 -2.629 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.848 2.226 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 32 0.851 0.572 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.244 1.252 0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.877 1.829 -0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.960 1.827 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.950 2.592 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.369 3.284 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.512 -0.541 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.437 -0.399 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.795 -0.985 -0.159 1.00 0.00 H new ATOM 516 N ASN A 33 1.969 3.834 -2.299 1.00 0.00 N ATOM 517 CA ASN A 33 2.542 5.210 -2.239 1.00 0.00 C ATOM 518 C ASN A 33 2.143 5.992 -3.493 1.00 0.00 C ATOM 519 O ASN A 33 1.874 7.175 -3.437 1.00 0.00 O ATOM 520 CB ASN A 33 4.067 5.122 -2.157 1.00 0.00 C ATOM 521 CG ASN A 33 4.458 4.057 -1.131 1.00 0.00 C ATOM 522 OD1 ASN A 33 3.762 3.852 -0.157 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.548 3.364 -1.311 1.00 0.00 N ATOM 0 H ASN A 33 2.617 3.107 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 33 2.157 5.723 -1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.481 4.872 -3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.484 6.088 -1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.816 2.650 -0.634 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.133 3.536 -2.129 1.00 0.00 H new ATOM 530 N LYS A 34 2.108 5.342 -4.625 1.00 0.00 N ATOM 531 CA LYS A 34 1.730 6.053 -5.880 1.00 0.00 C ATOM 532 C LYS A 34 0.339 6.669 -5.717 1.00 0.00 C ATOM 533 O LYS A 34 -0.033 7.582 -6.428 1.00 0.00 O ATOM 534 CB LYS A 34 1.719 5.063 -7.047 1.00 0.00 C ATOM 535 CG LYS A 34 3.024 5.188 -7.838 1.00 0.00 C ATOM 536 CD LYS A 34 4.138 4.433 -7.111 1.00 0.00 C ATOM 537 CE LYS A 34 5.132 3.880 -8.133 1.00 0.00 C ATOM 538 NZ LYS A 34 6.402 4.657 -8.061 1.00 0.00 N ATOM 0 H LYS A 34 2.324 4.351 -4.735 1.00 0.00 H new ATOM 0 HA LYS A 34 2.455 6.841 -6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.605 4.046 -6.673 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.867 5.261 -7.697 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.893 4.785 -8.842 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.295 6.238 -7.949 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.649 5.099 -6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.715 3.619 -6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.326 2.826 -7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.711 3.943 -9.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.079 4.281 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.209 5.657 -8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.805 4.575 -7.106 1.00 0.00 H new ATOM 552 N ALA A 35 -0.433 6.178 -4.786 1.00 0.00 N ATOM 553 CA ALA A 35 -1.796 6.740 -4.583 1.00 0.00 C ATOM 554 C ALA A 35 -1.715 8.265 -4.552 1.00 0.00 C ATOM 555 O ALA A 35 -0.686 8.838 -4.252 1.00 0.00 O ATOM 556 CB ALA A 35 -2.369 6.233 -3.257 1.00 0.00 C ATOM 0 H ALA A 35 -0.179 5.414 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.444 6.424 -5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.367 6.646 -3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.426 5.145 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.723 6.547 -2.438 1.00 0.00 H new ATOM 562 N LYS A 36 -2.793 8.927 -4.862 1.00 0.00 N ATOM 563 CA LYS A 36 -2.781 10.417 -4.852 1.00 0.00 C ATOM 564 C LYS A 36 -3.202 10.919 -3.469 1.00 0.00 C ATOM 565 O LYS A 36 -2.498 11.677 -2.830 1.00 0.00 O ATOM 566 CB LYS A 36 -3.755 10.957 -5.908 1.00 0.00 C ATOM 567 CG LYS A 36 -4.004 9.899 -6.990 1.00 0.00 C ATOM 568 CD LYS A 36 -2.668 9.382 -7.526 1.00 0.00 C ATOM 569 CE LYS A 36 -2.685 9.415 -9.055 1.00 0.00 C ATOM 570 NZ LYS A 36 -2.521 8.031 -9.584 1.00 0.00 N ATOM 0 H LYS A 36 -3.683 8.502 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.775 10.768 -5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.698 11.234 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.348 11.861 -6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.585 9.074 -6.578 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.591 10.327 -7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.850 9.995 -7.147 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.492 8.365 -7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.623 9.843 -9.410 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.883 10.054 -9.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.533 8.053 -10.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.615 7.639 -9.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.301 7.434 -9.242 1.00 0.00 H new ATOM 584 N THR A 37 -4.348 10.502 -3.001 1.00 0.00 N ATOM 585 CA THR A 37 -4.821 10.954 -1.660 1.00 0.00 C ATOM 586 C THR A 37 -5.130 9.732 -0.789 1.00 0.00 C ATOM 587 O THR A 37 -4.907 8.605 -1.187 1.00 0.00 O ATOM 588 CB THR A 37 -6.085 11.803 -1.833 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.457 12.363 -0.582 1.00 0.00 O ATOM 590 CG2 THR A 37 -7.223 10.928 -2.363 1.00 0.00 C ATOM 0 H THR A 37 -4.978 9.867 -3.490 1.00 0.00 H new ATOM 0 HA THR A 37 -4.047 11.550 -1.177 1.00 0.00 H new ATOM 0 HB THR A 37 -5.887 12.606 -2.543 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.264 12.907 -0.694 1.00 0.00 H new ATOM 0 HG21 THR A 37 -8.121 11.534 -2.485 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.938 10.504 -3.326 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.422 10.123 -1.656 1.00 0.00 H new ATOM 598 N VAL A 38 -5.639 9.940 0.398 1.00 0.00 N ATOM 599 CA VAL A 38 -5.957 8.784 1.285 1.00 0.00 C ATOM 600 C VAL A 38 -7.037 7.928 0.629 1.00 0.00 C ATOM 601 O VAL A 38 -7.088 6.729 0.811 1.00 0.00 O ATOM 602 CB VAL A 38 -6.460 9.288 2.640 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.858 8.092 3.507 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.348 10.073 3.339 1.00 0.00 C ATOM 0 H VAL A 38 -5.847 10.858 0.790 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.056 8.189 1.437 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.323 9.937 2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.217 8.446 4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.649 7.530 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.992 7.447 3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.707 10.432 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.485 9.425 3.491 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.059 10.923 2.721 1.00 0.00 H new ATOM 614 N GLU A 39 -7.895 8.531 -0.142 1.00 0.00 N ATOM 615 CA GLU A 39 -8.961 7.742 -0.816 1.00 0.00 C ATOM 616 C GLU A 39 -8.322 6.914 -1.929 1.00 0.00 C ATOM 617 O GLU A 39 -8.860 5.914 -2.359 1.00 0.00 O ATOM 618 CB GLU A 39 -10.010 8.689 -1.409 1.00 0.00 C ATOM 619 CG GLU A 39 -11.383 8.357 -0.825 1.00 0.00 C ATOM 620 CD GLU A 39 -12.467 9.096 -1.611 1.00 0.00 C ATOM 621 OE1 GLU A 39 -12.921 8.555 -2.607 1.00 0.00 O ATOM 622 OE2 GLU A 39 -12.825 10.190 -1.206 1.00 0.00 O ATOM 0 H GLU A 39 -7.905 9.533 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.450 7.084 -0.097 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.749 9.724 -1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.031 8.592 -2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.557 7.282 -0.868 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.422 8.644 0.226 1.00 0.00 H new ATOM 629 N GLU A 40 -7.170 7.320 -2.388 1.00 0.00 N ATOM 630 CA GLU A 40 -6.480 6.557 -3.463 1.00 0.00 C ATOM 631 C GLU A 40 -5.640 5.451 -2.823 1.00 0.00 C ATOM 632 O GLU A 40 -5.454 4.393 -3.390 1.00 0.00 O ATOM 633 CB GLU A 40 -5.577 7.498 -4.260 1.00 0.00 C ATOM 634 CG GLU A 40 -6.424 8.615 -4.874 1.00 0.00 C ATOM 635 CD GLU A 40 -7.141 8.085 -6.119 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.054 6.893 -6.365 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.765 8.881 -6.802 1.00 0.00 O ATOM 0 H GLU A 40 -6.676 8.151 -2.062 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.215 6.117 -4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.811 7.922 -3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.059 6.946 -5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.152 8.975 -4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.791 9.462 -5.138 1.00 0.00 H new ATOM 644 N VAL A 41 -5.142 5.680 -1.637 1.00 0.00 N ATOM 645 CA VAL A 41 -4.332 4.631 -0.956 1.00 0.00 C ATOM 646 C VAL A 41 -5.276 3.522 -0.494 1.00 0.00 C ATOM 647 O VAL A 41 -5.127 2.373 -0.857 1.00 0.00 O ATOM 648 CB VAL A 41 -3.612 5.237 0.255 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.649 4.207 0.850 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.822 6.474 -0.180 1.00 0.00 C ATOM 0 H VAL A 41 -5.261 6.546 -1.112 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.586 4.228 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.351 5.521 1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.139 4.640 1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.208 3.326 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.913 3.920 0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.312 6.902 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.086 6.190 -0.932 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.505 7.212 -0.601 1.00 0.00 H new ATOM 660 N ASN A 42 -6.260 3.867 0.290 1.00 0.00 N ATOM 661 CA ASN A 42 -7.235 2.846 0.760 1.00 0.00 C ATOM 662 C ASN A 42 -7.968 2.279 -0.455 1.00 0.00 C ATOM 663 O ASN A 42 -8.418 1.151 -0.456 1.00 0.00 O ATOM 664 CB ASN A 42 -8.246 3.508 1.697 1.00 0.00 C ATOM 665 CG ASN A 42 -7.599 3.755 3.061 1.00 0.00 C ATOM 666 OD1 ASN A 42 -7.606 4.960 3.562 1.00 0.00 O flip ATOM 667 ND2 ASN A 42 -7.081 2.844 3.676 1.00 0.00 N flip ATOM 0 H ASN A 42 -6.430 4.815 0.626 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.717 2.048 1.292 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.589 4.451 1.270 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.123 2.871 1.810 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.076 1.902 3.284 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.652 3.021 4.584 1.00 0.00 H new ATOM 674 N ALA A 43 -8.088 3.062 -1.493 1.00 0.00 N ATOM 675 CA ALA A 43 -8.787 2.584 -2.717 1.00 0.00 C ATOM 676 C ALA A 43 -7.972 1.464 -3.364 1.00 0.00 C ATOM 677 O ALA A 43 -8.500 0.433 -3.728 1.00 0.00 O ATOM 678 CB ALA A 43 -8.931 3.741 -3.707 1.00 0.00 C ATOM 0 H ALA A 43 -7.730 4.016 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.774 2.209 -2.447 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.443 3.391 -4.604 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.510 4.543 -3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.943 4.115 -3.976 1.00 0.00 H new ATOM 684 N LEU A 44 -6.686 1.655 -3.508 1.00 0.00 N ATOM 685 CA LEU A 44 -5.847 0.593 -4.127 1.00 0.00 C ATOM 686 C LEU A 44 -5.969 -0.681 -3.294 1.00 0.00 C ATOM 687 O LEU A 44 -5.964 -1.779 -3.815 1.00 0.00 O ATOM 688 CB LEU A 44 -4.386 1.049 -4.169 1.00 0.00 C ATOM 689 CG LEU A 44 -4.099 1.701 -5.523 1.00 0.00 C ATOM 690 CD1 LEU A 44 -3.003 2.756 -5.365 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.640 0.628 -6.516 1.00 0.00 C ATOM 0 H LEU A 44 -6.185 2.497 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.186 0.400 -5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.190 1.756 -3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.723 0.198 -4.014 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.005 2.179 -5.895 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.801 3.218 -6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.331 3.519 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.094 2.284 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.435 1.090 -7.482 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.734 0.150 -6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.424 -0.120 -6.631 1.00 0.00 H new ATOM 703 N LYS A 45 -6.088 -0.544 -2.003 1.00 0.00 N ATOM 704 CA LYS A 45 -6.222 -1.748 -1.140 1.00 0.00 C ATOM 705 C LYS A 45 -7.499 -2.494 -1.523 1.00 0.00 C ATOM 706 O LYS A 45 -7.527 -3.708 -1.584 1.00 0.00 O ATOM 707 CB LYS A 45 -6.297 -1.323 0.327 1.00 0.00 C ATOM 708 CG LYS A 45 -5.398 -2.232 1.167 1.00 0.00 C ATOM 709 CD LYS A 45 -3.937 -2.044 0.747 1.00 0.00 C ATOM 710 CE LYS A 45 -3.133 -3.293 1.115 1.00 0.00 C ATOM 711 NZ LYS A 45 -2.557 -3.894 -0.122 1.00 0.00 N ATOM 0 H LYS A 45 -6.098 0.349 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.359 -2.399 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.983 -0.285 0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.326 -1.382 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.515 -1.998 2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.693 -3.273 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.877 -1.863 -0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.515 -1.169 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.336 -3.033 1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.774 -4.016 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.877 -4.637 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.320 -4.308 -0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.072 -3.157 -0.673 1.00 0.00 H new ATOM 725 N ASN A 46 -8.557 -1.777 -1.787 1.00 0.00 N ATOM 726 CA ASN A 46 -9.830 -2.445 -2.173 1.00 0.00 C ATOM 727 C ASN A 46 -9.640 -3.139 -3.522 1.00 0.00 C ATOM 728 O ASN A 46 -10.374 -4.039 -3.876 1.00 0.00 O ATOM 729 CB ASN A 46 -10.946 -1.402 -2.283 1.00 0.00 C ATOM 730 CG ASN A 46 -11.321 -0.900 -0.889 1.00 0.00 C ATOM 731 OD1 ASN A 46 -11.622 -1.681 -0.009 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.317 0.382 -0.650 1.00 0.00 N ATOM 0 H ASN A 46 -8.594 -0.758 -1.752 1.00 0.00 H new ATOM 0 HA ASN A 46 -10.103 -3.181 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.618 -0.569 -2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.818 -1.838 -2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.567 0.729 0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.064 1.038 -1.389 1.00 0.00 H new ATOM 739 N GLU A 47 -8.659 -2.727 -4.278 1.00 0.00 N ATOM 740 CA GLU A 47 -8.421 -3.363 -5.604 1.00 0.00 C ATOM 741 C GLU A 47 -7.778 -4.735 -5.408 1.00 0.00 C ATOM 742 O GLU A 47 -8.058 -5.668 -6.128 1.00 0.00 O ATOM 743 CB GLU A 47 -7.496 -2.477 -6.439 1.00 0.00 C ATOM 744 CG GLU A 47 -8.283 -1.873 -7.604 1.00 0.00 C ATOM 745 CD GLU A 47 -7.776 -2.456 -8.924 1.00 0.00 C ATOM 746 OE1 GLU A 47 -6.643 -2.175 -9.276 1.00 0.00 O ATOM 747 OE2 GLU A 47 -8.531 -3.173 -9.560 1.00 0.00 O ATOM 0 H GLU A 47 -8.012 -1.977 -4.034 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.372 -3.482 -6.123 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.077 -1.684 -5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.658 -3.062 -6.817 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.346 -2.084 -7.486 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.172 -0.789 -7.607 1.00 0.00 H new ATOM 754 N ILE A 48 -6.921 -4.872 -4.436 1.00 0.00 N ATOM 755 CA ILE A 48 -6.283 -6.197 -4.205 1.00 0.00 C ATOM 756 C ILE A 48 -7.383 -7.222 -3.947 1.00 0.00 C ATOM 757 O ILE A 48 -7.235 -8.396 -4.224 1.00 0.00 O ATOM 758 CB ILE A 48 -5.347 -6.114 -2.997 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.127 -5.262 -3.352 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.885 -7.517 -2.613 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.464 -3.780 -3.180 1.00 0.00 C ATOM 0 H ILE A 48 -6.636 -4.130 -3.796 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.699 -6.493 -5.077 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.878 -5.661 -2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.286 -5.530 -2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.821 -5.458 -4.380 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.218 -7.458 -1.753 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.751 -8.129 -2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.355 -7.968 -3.452 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.592 -3.177 -3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.292 -3.516 -3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -4.748 -3.589 -2.145 1.00 0.00 H new ATOM 773 N LEU A 49 -8.496 -6.780 -3.434 1.00 0.00 N ATOM 774 CA LEU A 49 -9.621 -7.717 -3.171 1.00 0.00 C ATOM 775 C LEU A 49 -9.983 -8.439 -4.468 1.00 0.00 C ATOM 776 O LEU A 49 -10.295 -9.614 -4.471 1.00 0.00 O ATOM 777 CB LEU A 49 -10.835 -6.926 -2.680 1.00 0.00 C ATOM 778 CG LEU A 49 -10.941 -7.033 -1.158 1.00 0.00 C ATOM 779 CD1 LEU A 49 -11.350 -8.455 -0.774 1.00 0.00 C ATOM 780 CD2 LEU A 49 -9.585 -6.705 -0.531 1.00 0.00 C ATOM 0 H LEU A 49 -8.675 -5.807 -3.185 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.326 -8.442 -2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.743 -5.881 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.743 -7.310 -3.145 1.00 0.00 H new ATOM 0 HG LEU A 49 -11.690 -6.330 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.426 -8.531 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.315 -8.690 -1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -10.601 -9.159 -1.136 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -9.658 -6.781 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -8.836 -7.409 -0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -9.293 -5.691 -0.805 1.00 0.00 H new ATOM 792 N LYS A 50 -9.956 -7.743 -5.573 1.00 0.00 N ATOM 793 CA LYS A 50 -10.313 -8.392 -6.867 1.00 0.00 C ATOM 794 C LYS A 50 -9.059 -8.545 -7.735 1.00 0.00 C ATOM 795 O LYS A 50 -8.660 -9.642 -8.074 1.00 0.00 O ATOM 796 CB LYS A 50 -11.339 -7.532 -7.618 1.00 0.00 C ATOM 797 CG LYS A 50 -12.264 -6.802 -6.631 1.00 0.00 C ATOM 798 CD LYS A 50 -13.652 -7.440 -6.662 1.00 0.00 C ATOM 799 CE LYS A 50 -13.903 -8.183 -5.347 1.00 0.00 C ATOM 800 NZ LYS A 50 -14.559 -7.262 -4.375 1.00 0.00 N ATOM 0 H LYS A 50 -9.703 -6.757 -5.635 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.740 -9.374 -6.661 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.822 -6.805 -8.245 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.932 -8.161 -8.282 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.851 -6.854 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.332 -5.746 -6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.413 -6.674 -6.810 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.728 -8.130 -7.502 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.535 -9.053 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.961 -8.550 -4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.730 -7.765 -3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.940 -6.445 -4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.465 -6.933 -4.766 1.00 0.00 H new ATOM 814 N ALA A 51 -8.442 -7.455 -8.104 1.00 0.00 N ATOM 815 CA ALA A 51 -7.218 -7.529 -8.956 1.00 0.00 C ATOM 816 C ALA A 51 -6.323 -8.674 -8.485 1.00 0.00 C ATOM 817 O ALA A 51 -5.708 -9.361 -9.276 1.00 0.00 O ATOM 818 CB ALA A 51 -6.444 -6.214 -8.846 1.00 0.00 C ATOM 0 H ALA A 51 -8.734 -6.511 -7.851 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.514 -7.703 -9.991 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.550 -6.265 -9.467 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.074 -5.391 -9.184 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.156 -6.047 -7.808 1.00 0.00 H new ATOM 824 N HIS A 52 -6.241 -8.880 -7.202 1.00 0.00 N ATOM 825 CA HIS A 52 -5.380 -9.971 -6.679 1.00 0.00 C ATOM 826 C HIS A 52 -6.261 -11.016 -5.986 1.00 0.00 C ATOM 827 O HIS A 52 -7.086 -10.694 -5.154 1.00 0.00 O ATOM 828 CB HIS A 52 -4.346 -9.353 -5.716 1.00 0.00 C ATOM 829 CG HIS A 52 -4.240 -10.119 -4.429 1.00 0.00 C ATOM 830 ND1 HIS A 52 -5.135 -10.336 -3.416 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -3.067 -10.738 -4.043 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -4.527 -11.080 -2.410 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -3.280 -11.293 -2.842 1.00 0.00 N flip ATOM 0 H HIS A 52 -6.735 -8.338 -6.493 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.843 -10.474 -7.483 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.371 -9.326 -6.202 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.624 -8.321 -5.501 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.099 -10.003 -3.401 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.146 -10.769 -4.606 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.967 -11.413 -1.482 1.00 0.00 H new ATOM 841 N ALA A 53 -6.093 -12.261 -6.342 1.00 0.00 N ATOM 842 CA ALA A 53 -6.917 -13.343 -5.729 1.00 0.00 C ATOM 843 C ALA A 53 -8.284 -13.385 -6.411 1.00 0.00 C ATOM 844 O ALA A 53 -8.331 -13.723 -7.583 1.00 0.00 O ATOM 845 CB ALA A 53 -7.098 -13.076 -4.234 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.264 -13.078 -5.751 1.00 0.00 O ATOM 0 H ALA A 53 -5.416 -12.577 -7.036 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.412 -14.300 -5.861 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.701 -13.870 -3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.122 -13.049 -3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.600 -12.119 -4.094 1.00 0.00 H new