USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot 151:sc= 0.738 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -8.45! C(o=-7.5!,f=-15!) USER MOD Set 1.3: A 51 CYS SG : rot -38:sc= 1.1 USER MOD Set 1.4: A 53 THR OG1 : rot 91:sc= 1.39 USER MOD Set 1.5: A 64 HIS : no HE2:sc= -0.394 K(o=-7.5,f=-8.7) USER MOD Set 1.6: A 69 HIS : no HD1:sc= -0.927 X(o=-7.5,f=-8) USER MOD Set 1.7: A 71 TYR OH : rot 59:sc= -0.966 USER MOD Set 2.1: A 27 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 170:sc= -2.27 USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -0.805 USER MOD Set 3.3: A 34 HIS : no HD1:sc= -0.209 K(o=-12,f=-17!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -8.37! C(o=-12!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.655 X(o=-0.65,f=-0.42) USER MOD Single : A 26 THR OG1 : rot -28:sc= 0.905 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 161:sc= -0.963 (180deg=-2.36!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 140:sc= -0.0595 (180deg=-1.56) USER MOD Single : A 37 GLN : amide:sc= -3.61! C(o=-3.6!,f=-7.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -169:sc= -0.351 USER MOD Single : A 42 ASN : amide:sc=-0.00813 K(o=-0.0081,f=-1.3) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= -0.342 K(o=-0.34,f=-2.1!) USER MOD Single : A 58 LYS NZ :NH3+ -111:sc= -0.659 (180deg=-3.95!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.41) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.191 -4.835 -7.359 1.00 0.00 N ATOM 155 CA LYS A 14 -8.984 -4.256 -6.780 1.00 0.00 C ATOM 156 C LYS A 14 -8.952 -4.463 -5.269 1.00 0.00 C ATOM 157 O LYS A 14 -9.660 -3.799 -4.512 1.00 0.00 O ATOM 158 CB LYS A 14 -8.905 -2.762 -7.103 1.00 0.00 C ATOM 159 CG LYS A 14 -8.664 -2.469 -8.574 1.00 0.00 C ATOM 160 CD LYS A 14 -9.224 -1.114 -8.972 1.00 0.00 C ATOM 161 CE LYS A 14 -9.209 -0.926 -10.481 1.00 0.00 C ATOM 162 NZ LYS A 14 -10.212 0.081 -10.924 1.00 0.00 N ATOM 0 HA LYS A 14 -8.123 -4.762 -7.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.833 -2.282 -6.793 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.103 -2.314 -6.516 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.594 -2.496 -8.781 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.126 -3.247 -9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.245 -1.018 -8.603 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.639 -0.325 -8.500 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.215 -0.612 -10.798 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.412 -1.880 -10.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.171 0.180 -11.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.164 -0.231 -10.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.003 0.998 -10.479 1.00 0.00 H new ATOM 176 N PRO A 15 -8.109 -5.404 -4.818 1.00 0.00 N ATOM 177 CA PRO A 15 -7.962 -5.718 -3.394 1.00 0.00 C ATOM 178 C PRO A 15 -7.279 -4.596 -2.620 1.00 0.00 C ATOM 179 O PRO A 15 -7.012 -4.726 -1.425 1.00 0.00 O ATOM 180 CB PRO A 15 -7.089 -6.975 -3.396 1.00 0.00 C ATOM 181 CG PRO A 15 -6.323 -6.902 -4.672 1.00 0.00 C ATOM 182 CD PRO A 15 -7.234 -6.233 -5.664 1.00 0.00 C ATOM 0 HA PRO A 15 -8.927 -5.853 -2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.422 -6.995 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.696 -7.879 -3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.402 -6.333 -4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.038 -7.897 -5.013 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.675 -5.628 -6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.805 -6.961 -6.240 1.00 0.00 H new ATOM 190 N TYR A 16 -6.999 -3.495 -3.308 1.00 0.00 N ATOM 191 CA TYR A 16 -6.345 -2.350 -2.685 1.00 0.00 C ATOM 192 C TYR A 16 -7.071 -1.054 -3.029 1.00 0.00 C ATOM 193 O TYR A 16 -7.761 -0.967 -4.044 1.00 0.00 O ATOM 194 CB TYR A 16 -4.885 -2.264 -3.133 1.00 0.00 C ATOM 195 CG TYR A 16 -3.987 -3.283 -2.469 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.476 -3.063 -1.196 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.648 -4.466 -3.115 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.654 -3.990 -0.585 1.00 0.00 C ATOM 199 CE2 TYR A 16 -2.828 -5.399 -2.511 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.334 -5.157 -1.247 1.00 0.00 C ATOM 201 OH TYR A 16 -1.516 -6.084 -0.642 1.00 0.00 O ATOM 0 H TYR A 16 -7.215 -3.371 -4.297 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.379 -2.488 -1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.837 -2.399 -4.214 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.506 -1.264 -2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.726 -2.151 -0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.032 -4.659 -4.106 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.264 -3.802 0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.575 -6.314 -3.027 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.390 -6.849 -1.241 1.00 0.00 H new ATOM 211 N GLU A 17 -6.910 -0.048 -2.175 1.00 0.00 N ATOM 212 CA GLU A 17 -7.550 1.245 -2.388 1.00 0.00 C ATOM 213 C GLU A 17 -6.889 2.326 -1.539 1.00 0.00 C ATOM 214 O GLU A 17 -6.447 2.069 -0.419 1.00 0.00 O ATOM 215 CB GLU A 17 -9.041 1.161 -2.057 1.00 0.00 C ATOM 216 CG GLU A 17 -9.797 2.453 -2.319 1.00 0.00 C ATOM 217 CD GLU A 17 -11.071 2.560 -1.503 1.00 0.00 C ATOM 218 OE1 GLU A 17 -12.086 1.954 -1.908 1.00 0.00 O ATOM 219 OE2 GLU A 17 -11.054 3.249 -0.462 1.00 0.00 O ATOM 0 H GLU A 17 -6.342 -0.103 -1.330 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.433 1.511 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.491 0.361 -2.646 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.157 0.889 -1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.151 3.300 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.043 2.517 -3.379 1.00 0.00 H new ATOM 226 N CYS A 18 -6.824 3.538 -2.080 1.00 0.00 N ATOM 227 CA CYS A 18 -6.217 4.660 -1.374 1.00 0.00 C ATOM 228 C CYS A 18 -7.181 5.240 -0.343 1.00 0.00 C ATOM 229 O CYS A 18 -8.302 5.627 -0.674 1.00 0.00 O ATOM 230 CB CYS A 18 -5.799 5.747 -2.366 1.00 0.00 C ATOM 231 SG CYS A 18 -4.807 7.085 -1.628 1.00 0.00 S ATOM 0 H CYS A 18 -7.185 3.768 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.333 4.294 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.227 5.288 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.694 6.178 -2.815 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.324 7.838 -2.571 1.00 0.00 H new ATOM 236 N TYR A 19 -6.736 5.298 0.907 1.00 0.00 N ATOM 237 CA TYR A 19 -7.559 5.829 1.988 1.00 0.00 C ATOM 238 C TYR A 19 -7.509 7.353 2.012 1.00 0.00 C ATOM 239 O TYR A 19 -7.874 7.982 3.006 1.00 0.00 O ATOM 240 CB TYR A 19 -7.092 5.271 3.333 1.00 0.00 C ATOM 241 CG TYR A 19 -5.590 5.280 3.505 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.898 6.472 3.682 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.863 4.096 3.490 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.525 6.484 3.838 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.490 4.099 3.647 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.826 5.296 3.820 1.00 0.00 C ATOM 247 OH TYR A 19 -1.459 5.304 3.977 1.00 0.00 O ATOM 0 H TYR A 19 -5.810 4.984 1.197 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.589 5.520 1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.544 5.854 4.135 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.455 4.249 3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.442 7.405 3.698 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.380 3.157 3.353 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.002 7.419 3.973 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.940 3.170 3.634 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.120 4.385 3.941 1.00 0.00 H new ATOM 257 N ILE A 20 -7.055 7.941 0.910 1.00 0.00 N ATOM 258 CA ILE A 20 -6.959 9.392 0.803 1.00 0.00 C ATOM 259 C ILE A 20 -7.909 9.929 -0.262 1.00 0.00 C ATOM 260 O ILE A 20 -8.709 10.827 0.000 1.00 0.00 O ATOM 261 CB ILE A 20 -5.524 9.838 0.466 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.547 9.333 1.530 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.453 11.353 0.351 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.094 9.529 1.158 1.00 0.00 C ATOM 0 H ILE A 20 -6.748 7.435 0.079 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.239 9.799 1.775 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.241 9.407 -0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.746 9.850 2.469 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.729 8.273 1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.432 11.652 0.113 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.124 11.690 -0.439 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.752 11.804 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.459 9.148 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.879 8.989 0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.896 10.591 1.012 1.00 0.00 H new ATOM 276 N CYS A 21 -7.817 9.371 -1.465 1.00 0.00 N ATOM 277 CA CYS A 21 -8.668 9.792 -2.571 1.00 0.00 C ATOM 278 C CYS A 21 -9.684 8.707 -2.918 1.00 0.00 C ATOM 279 O CYS A 21 -10.589 8.924 -3.724 1.00 0.00 O ATOM 280 CB CYS A 21 -7.818 10.122 -3.799 1.00 0.00 C ATOM 281 SG CYS A 21 -6.858 8.712 -4.439 1.00 0.00 S ATOM 0 H CYS A 21 -7.161 8.626 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.209 10.686 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.470 10.493 -4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.132 10.930 -3.546 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.172 8.179 -3.472 1.00 0.00 H new ATOM 286 N HIS A 22 -9.528 7.539 -2.303 1.00 0.00 N ATOM 287 CA HIS A 22 -10.432 6.420 -2.546 1.00 0.00 C ATOM 288 C HIS A 22 -10.191 5.817 -3.926 1.00 0.00 C ATOM 289 O HIS A 22 -11.109 5.290 -4.553 1.00 0.00 O ATOM 290 CB HIS A 22 -11.886 6.876 -2.423 1.00 0.00 C ATOM 291 CG HIS A 22 -12.135 7.774 -1.250 1.00 0.00 C ATOM 292 ND1 HIS A 22 -12.181 7.319 0.050 1.00 0.00 N ATOM 293 CD2 HIS A 22 -12.350 9.109 -1.188 1.00 0.00 C ATOM 294 CE1 HIS A 22 -12.416 8.334 0.862 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.522 9.432 0.136 1.00 0.00 N ATOM 0 H HIS A 22 -8.784 7.343 -1.633 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.234 5.655 -1.795 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.173 7.397 -3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.528 5.999 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -12.381 9.793 -2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.506 8.276 1.937 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.702 10.368 0.499 1.00 0.00 H new ATOM 303 N ALA A 23 -8.949 5.898 -4.394 1.00 0.00 N ATOM 304 CA ALA A 23 -8.587 5.359 -5.699 1.00 0.00 C ATOM 305 C ALA A 23 -8.215 3.884 -5.599 1.00 0.00 C ATOM 306 O ALA A 23 -7.165 3.534 -5.060 1.00 0.00 O ATOM 307 CB ALA A 23 -7.439 6.156 -6.299 1.00 0.00 C ATOM 0 H ALA A 23 -8.177 6.332 -3.888 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.454 5.444 -6.354 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.179 5.742 -7.273 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.740 7.197 -6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.573 6.101 -5.639 1.00 0.00 H new ATOM 313 N ARG A 24 -9.082 3.023 -6.122 1.00 0.00 N ATOM 314 CA ARG A 24 -8.845 1.585 -6.090 1.00 0.00 C ATOM 315 C ARG A 24 -7.576 1.226 -6.858 1.00 0.00 C ATOM 316 O ARG A 24 -7.168 1.942 -7.772 1.00 0.00 O ATOM 317 CB ARG A 24 -10.041 0.836 -6.681 1.00 0.00 C ATOM 318 CG ARG A 24 -11.346 1.096 -5.947 1.00 0.00 C ATOM 319 CD ARG A 24 -11.568 0.086 -4.832 1.00 0.00 C ATOM 320 NE ARG A 24 -12.973 0.002 -4.442 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.414 -0.751 -3.441 1.00 0.00 C ATOM 322 NH1 ARG A 24 -12.565 -1.481 -2.732 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.708 -0.775 -3.147 1.00 0.00 N ATOM 0 H ARG A 24 -9.955 3.297 -6.573 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.716 1.286 -5.050 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.158 1.123 -7.726 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.832 -0.234 -6.666 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.336 2.103 -5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.176 1.050 -6.652 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.223 -0.895 -5.158 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.967 0.364 -3.966 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.653 0.552 -4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.570 -1.465 -2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.907 -2.058 -1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.365 -0.215 -3.690 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.046 -1.354 -2.378 1.00 0.00 H new ATOM 337 N PHE A 25 -6.956 0.113 -6.479 1.00 0.00 N ATOM 338 CA PHE A 25 -5.733 -0.340 -7.131 1.00 0.00 C ATOM 339 C PHE A 25 -5.647 -1.863 -7.127 1.00 0.00 C ATOM 340 O PHE A 25 -5.938 -2.511 -6.121 1.00 0.00 O ATOM 341 CB PHE A 25 -4.508 0.253 -6.431 1.00 0.00 C ATOM 342 CG PHE A 25 -4.373 1.738 -6.614 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.771 2.257 -7.748 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.849 2.613 -5.651 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.645 3.623 -7.918 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.727 3.980 -5.816 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.124 4.486 -6.951 1.00 0.00 C ATOM 0 H PHE A 25 -7.280 -0.491 -5.724 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.754 0.002 -8.166 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.565 0.030 -5.366 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.611 -0.235 -6.811 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.396 1.587 -8.508 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.321 2.223 -4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.172 4.016 -8.806 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.103 4.652 -5.058 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.027 5.554 -7.082 1.00 0.00 H new ATOM 357 N THR A 26 -5.247 -2.430 -8.261 1.00 0.00 N ATOM 358 CA THR A 26 -5.124 -3.877 -8.391 1.00 0.00 C ATOM 359 C THR A 26 -3.701 -4.336 -8.098 1.00 0.00 C ATOM 360 O THR A 26 -3.362 -5.502 -8.300 1.00 0.00 O ATOM 361 CB THR A 26 -5.525 -4.350 -9.801 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.502 -5.781 -9.862 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.585 -3.778 -10.851 1.00 0.00 C ATOM 0 H THR A 26 -5.003 -1.909 -9.103 1.00 0.00 H new ATOM 0 HA THR A 26 -5.802 -4.319 -7.661 1.00 0.00 H new ATOM 0 HB THR A 26 -6.534 -3.994 -10.007 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.852 -6.126 -9.214 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.888 -4.126 -11.839 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.626 -2.689 -10.821 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.567 -4.109 -10.646 1.00 0.00 H new ATOM 371 N GLN A 27 -2.872 -3.413 -7.622 1.00 0.00 N ATOM 372 CA GLN A 27 -1.484 -3.725 -7.301 1.00 0.00 C ATOM 373 C GLN A 27 -1.046 -3.013 -6.026 1.00 0.00 C ATOM 374 O GLN A 27 -1.104 -1.787 -5.937 1.00 0.00 O ATOM 375 CB GLN A 27 -0.569 -3.327 -8.461 1.00 0.00 C ATOM 376 CG GLN A 27 -0.649 -4.271 -9.650 1.00 0.00 C ATOM 377 CD GLN A 27 0.202 -3.812 -10.818 1.00 0.00 C ATOM 378 OE1 GLN A 27 0.015 -2.715 -11.343 1.00 0.00 O ATOM 379 NE2 GLN A 27 1.144 -4.652 -11.230 1.00 0.00 N ATOM 0 H GLN A 27 -3.137 -2.443 -7.450 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.408 -4.800 -7.139 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.829 -2.320 -8.789 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.461 -3.291 -8.105 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.329 -5.266 -9.341 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.687 -4.356 -9.973 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.264 -5.552 -10.765 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.748 -4.397 -12.012 1.00 0.00 H new ATOM 388 N SER A 28 -0.609 -3.790 -5.040 1.00 0.00 N ATOM 389 CA SER A 28 -0.165 -3.234 -3.768 1.00 0.00 C ATOM 390 C SER A 28 0.949 -2.214 -3.979 1.00 0.00 C ATOM 391 O SER A 28 1.048 -1.226 -3.253 1.00 0.00 O ATOM 392 CB SER A 28 0.319 -4.350 -2.840 1.00 0.00 C ATOM 393 OG SER A 28 1.484 -4.972 -3.355 1.00 0.00 O ATOM 0 H SER A 28 -0.553 -4.807 -5.098 1.00 0.00 H new ATOM 0 HA SER A 28 -1.013 -2.729 -3.306 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.528 -3.940 -1.852 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.469 -5.093 -2.717 1.00 0.00 H new ATOM 0 HG SER A 28 1.774 -5.680 -2.743 1.00 0.00 H new ATOM 399 N GLY A 29 1.787 -2.462 -4.982 1.00 0.00 N ATOM 400 CA GLY A 29 2.884 -1.557 -5.272 1.00 0.00 C ATOM 401 C GLY A 29 2.408 -0.225 -5.819 1.00 0.00 C ATOM 402 O GLY A 29 2.797 0.833 -5.323 1.00 0.00 O ATOM 0 H GLY A 29 1.726 -3.273 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.461 -1.388 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.555 -2.024 -5.993 1.00 0.00 H new ATOM 406 N THR A 30 1.565 -0.276 -6.845 1.00 0.00 N ATOM 407 CA THR A 30 1.037 0.935 -7.461 1.00 0.00 C ATOM 408 C THR A 30 0.400 1.849 -6.421 1.00 0.00 C ATOM 409 O THR A 30 0.694 3.042 -6.365 1.00 0.00 O ATOM 410 CB THR A 30 -0.005 0.605 -8.546 1.00 0.00 C ATOM 411 OG1 THR A 30 0.595 -0.185 -9.578 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.583 1.878 -9.146 1.00 0.00 C ATOM 0 H THR A 30 1.233 -1.143 -7.267 1.00 0.00 H new ATOM 0 HA THR A 30 1.881 1.448 -7.922 1.00 0.00 H new ATOM 0 HB THR A 30 -0.814 0.041 -8.082 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.075 -0.392 -10.263 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.316 1.620 -9.910 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.065 2.463 -8.363 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.218 2.465 -9.596 1.00 0.00 H new ATOM 420 N MET A 31 -0.474 1.280 -5.597 1.00 0.00 N ATOM 421 CA MET A 31 -1.152 2.044 -4.556 1.00 0.00 C ATOM 422 C MET A 31 -0.144 2.763 -3.666 1.00 0.00 C ATOM 423 O MET A 31 -0.146 3.991 -3.573 1.00 0.00 O ATOM 424 CB MET A 31 -2.033 1.124 -3.709 1.00 0.00 C ATOM 425 CG MET A 31 -3.014 1.871 -2.820 1.00 0.00 C ATOM 426 SD MET A 31 -3.753 0.813 -1.560 1.00 0.00 S ATOM 427 CE MET A 31 -2.292 0.049 -0.860 1.00 0.00 C ATOM 0 H MET A 31 -0.729 0.293 -5.630 1.00 0.00 H new ATOM 0 HA MET A 31 -1.781 2.791 -5.040 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.588 0.458 -4.369 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.396 0.497 -3.086 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.500 2.702 -2.336 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.803 2.301 -3.437 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.530 -0.358 0.123 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.953 -0.755 -1.514 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.503 0.794 -0.763 1.00 0.00 H new ATOM 437 N LYS A 32 0.717 1.991 -3.012 1.00 0.00 N ATOM 438 CA LYS A 32 1.733 2.554 -2.129 1.00 0.00 C ATOM 439 C LYS A 32 2.500 3.673 -2.826 1.00 0.00 C ATOM 440 O LYS A 32 2.844 4.680 -2.208 1.00 0.00 O ATOM 441 CB LYS A 32 2.704 1.462 -1.674 1.00 0.00 C ATOM 442 CG LYS A 32 2.054 0.389 -0.817 1.00 0.00 C ATOM 443 CD LYS A 32 2.855 -0.902 -0.839 1.00 0.00 C ATOM 444 CE LYS A 32 2.463 -1.821 0.308 1.00 0.00 C ATOM 445 NZ LYS A 32 3.143 -3.142 0.218 1.00 0.00 N ATOM 0 H LYS A 32 0.732 0.973 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 32 1.230 2.971 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.149 0.994 -2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.517 1.921 -1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.965 0.746 0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.043 0.197 -1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.695 -1.414 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.919 -0.673 -0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.716 -1.346 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.383 -1.968 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.849 -3.739 1.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.882 -3.607 -0.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.173 -3.005 0.249 1.00 0.00 H new ATOM 459 N MET A 33 2.763 3.490 -4.116 1.00 0.00 N ATOM 460 CA MET A 33 3.487 4.487 -4.896 1.00 0.00 C ATOM 461 C MET A 33 2.598 5.688 -5.203 1.00 0.00 C ATOM 462 O MET A 33 3.087 6.803 -5.389 1.00 0.00 O ATOM 463 CB MET A 33 3.999 3.871 -6.200 1.00 0.00 C ATOM 464 CG MET A 33 5.378 3.243 -6.075 1.00 0.00 C ATOM 465 SD MET A 33 5.902 2.412 -7.586 1.00 0.00 S ATOM 466 CE MET A 33 5.831 0.698 -7.073 1.00 0.00 C ATOM 0 H MET A 33 2.486 2.662 -4.643 1.00 0.00 H new ATOM 0 HA MET A 33 4.337 4.828 -4.304 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.292 3.112 -6.536 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.028 4.642 -6.970 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.103 4.016 -5.820 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.374 2.526 -5.254 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.427 0.092 -7.884 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.834 0.351 -6.825 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.189 0.607 -6.197 1.00 0.00 H new ATOM 476 N HIS A 34 1.291 5.454 -5.254 1.00 0.00 N ATOM 477 CA HIS A 34 0.334 6.517 -5.538 1.00 0.00 C ATOM 478 C HIS A 34 0.177 7.442 -4.335 1.00 0.00 C ATOM 479 O HIS A 34 0.073 8.660 -4.485 1.00 0.00 O ATOM 480 CB HIS A 34 -1.023 5.924 -5.920 1.00 0.00 C ATOM 481 CG HIS A 34 -2.146 6.913 -5.868 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.533 7.670 -6.954 1.00 0.00 N ATOM 483 CD2 HIS A 34 -2.968 7.267 -4.852 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.543 8.448 -6.608 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.827 8.222 -5.338 1.00 0.00 N ATOM 0 H HIS A 34 0.870 4.537 -5.102 1.00 0.00 H new ATOM 0 HA HIS A 34 0.716 7.100 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.959 5.512 -6.927 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.249 5.095 -5.250 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.951 6.872 -3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.050 9.150 -7.254 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.565 8.682 -4.805 1.00 0.00 H new ATOM 493 N ILE A 35 0.159 6.856 -3.142 1.00 0.00 N ATOM 494 CA ILE A 35 0.015 7.628 -1.914 1.00 0.00 C ATOM 495 C ILE A 35 1.273 8.439 -1.624 1.00 0.00 C ATOM 496 O ILE A 35 1.215 9.484 -0.975 1.00 0.00 O ATOM 497 CB ILE A 35 -0.285 6.717 -0.709 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.472 5.802 -1.016 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.560 7.554 0.531 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.698 4.734 0.031 1.00 0.00 C ATOM 0 H ILE A 35 0.242 5.849 -3.000 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.825 8.307 -2.064 1.00 0.00 H new ATOM 0 HB ILE A 35 0.588 6.094 -0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.374 6.408 -1.106 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.311 5.324 -1.982 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.770 6.896 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.313 8.167 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.420 8.200 0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.555 4.123 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.812 4.104 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.890 5.205 0.995 1.00 0.00 H new ATOM 512 N LEU A 36 2.410 7.952 -2.110 1.00 0.00 N ATOM 513 CA LEU A 36 3.683 8.632 -1.905 1.00 0.00 C ATOM 514 C LEU A 36 4.018 9.532 -3.091 1.00 0.00 C ATOM 515 O LEU A 36 4.975 10.304 -3.045 1.00 0.00 O ATOM 516 CB LEU A 36 4.802 7.610 -1.694 1.00 0.00 C ATOM 517 CG LEU A 36 5.475 7.081 -2.960 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.595 8.012 -3.399 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.007 5.674 -2.733 1.00 0.00 C ATOM 0 H LEU A 36 2.475 7.088 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 36 3.594 9.254 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.566 8.063 -1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.394 6.763 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 36 4.730 7.043 -3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.062 7.619 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.186 9.002 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.340 8.084 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.483 5.313 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.737 5.687 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.183 5.012 -2.468 1.00 0.00 H new ATOM 531 N GLN A 37 3.221 9.426 -4.149 1.00 0.00 N ATOM 532 CA GLN A 37 3.432 10.232 -5.346 1.00 0.00 C ATOM 533 C GLN A 37 2.484 11.426 -5.374 1.00 0.00 C ATOM 534 O GLN A 37 2.878 12.537 -5.727 1.00 0.00 O ATOM 535 CB GLN A 37 3.234 9.379 -6.601 1.00 0.00 C ATOM 536 CG GLN A 37 4.404 8.456 -6.900 1.00 0.00 C ATOM 537 CD GLN A 37 3.998 7.248 -7.723 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.812 6.957 -7.876 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.985 6.538 -8.257 1.00 0.00 N ATOM 0 H GLN A 37 2.424 8.791 -4.202 1.00 0.00 H new ATOM 0 HA GLN A 37 4.456 10.606 -5.326 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.330 8.781 -6.485 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.073 10.036 -7.455 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.174 9.013 -7.434 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.846 8.120 -5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.954 6.816 -8.104 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.774 5.714 -8.820 1.00 0.00 H new ATOM 548 N LYS A 38 1.232 11.189 -4.998 1.00 0.00 N ATOM 549 CA LYS A 38 0.226 12.245 -4.978 1.00 0.00 C ATOM 550 C LYS A 38 0.051 12.803 -3.569 1.00 0.00 C ATOM 551 O LYS A 38 -0.192 13.997 -3.389 1.00 0.00 O ATOM 552 CB LYS A 38 -1.112 11.713 -5.497 1.00 0.00 C ATOM 553 CG LYS A 38 -1.019 11.067 -6.868 1.00 0.00 C ATOM 554 CD LYS A 38 -0.909 12.108 -7.969 1.00 0.00 C ATOM 555 CE LYS A 38 -0.146 11.571 -9.170 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.353 12.413 -10.381 1.00 0.00 N ATOM 0 H LYS A 38 0.889 10.275 -4.703 1.00 0.00 H new ATOM 0 HA LYS A 38 0.567 13.050 -5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.504 10.984 -4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.828 12.534 -5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.152 10.407 -6.902 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.899 10.447 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.907 12.418 -8.279 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.406 12.995 -7.584 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.918 11.528 -8.935 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.468 10.551 -9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.184 12.014 -11.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.365 12.434 -10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.022 13.381 -10.192 1.00 0.00 H new ATOM 570 N HIS A 39 0.178 11.932 -2.572 1.00 0.00 N ATOM 571 CA HIS A 39 0.036 12.339 -1.179 1.00 0.00 C ATOM 572 C HIS A 39 1.362 12.208 -0.437 1.00 0.00 C ATOM 573 O HIS A 39 1.416 11.676 0.673 1.00 0.00 O ATOM 574 CB HIS A 39 -1.035 11.496 -0.486 1.00 0.00 C ATOM 575 CG HIS A 39 -2.306 11.380 -1.270 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.108 12.461 -1.568 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.911 10.301 -1.820 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.153 12.052 -2.266 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.057 10.746 -2.433 1.00 0.00 N ATOM 0 H HIS A 39 0.379 10.941 -2.703 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.268 13.386 -1.161 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.638 10.497 -0.303 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.257 11.934 0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.558 9.281 -1.784 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.950 12.679 -2.637 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.725 10.162 -2.936 1.00 0.00 H new ATOM 587 N THR A 40 2.432 12.696 -1.056 1.00 0.00 N ATOM 588 CA THR A 40 3.759 12.632 -0.456 1.00 0.00 C ATOM 589 C THR A 40 3.834 13.486 0.804 1.00 0.00 C ATOM 590 O THR A 40 4.523 13.136 1.762 1.00 0.00 O ATOM 591 CB THR A 40 4.845 13.098 -1.443 1.00 0.00 C ATOM 592 OG1 THR A 40 6.091 13.265 -0.758 1.00 0.00 O ATOM 593 CG2 THR A 40 4.447 14.407 -2.108 1.00 0.00 C ATOM 0 H THR A 40 2.406 13.140 -1.974 1.00 0.00 H new ATOM 0 HA THR A 40 3.938 11.589 -0.196 1.00 0.00 H new ATOM 0 HB THR A 40 4.954 12.336 -2.214 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.728 13.723 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.230 14.716 -2.801 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.514 14.269 -2.654 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.312 15.175 -1.347 1.00 0.00 H new ATOM 601 N GLU A 41 3.119 14.607 0.797 1.00 0.00 N ATOM 602 CA GLU A 41 3.106 15.511 1.942 1.00 0.00 C ATOM 603 C GLU A 41 1.882 15.262 2.818 1.00 0.00 C ATOM 604 O GLU A 41 1.887 15.562 4.011 1.00 0.00 O ATOM 605 CB GLU A 41 3.122 16.966 1.471 1.00 0.00 C ATOM 606 CG GLU A 41 1.857 17.383 0.739 1.00 0.00 C ATOM 607 CD GLU A 41 1.787 18.879 0.501 1.00 0.00 C ATOM 608 OE1 GLU A 41 2.589 19.388 -0.310 1.00 0.00 O ATOM 609 OE2 GLU A 41 0.931 19.541 1.124 1.00 0.00 O ATOM 0 H GLU A 41 2.542 14.911 0.013 1.00 0.00 H new ATOM 0 HA GLU A 41 4.000 15.319 2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.264 17.617 2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.978 17.117 0.814 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.808 16.864 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.987 17.070 1.317 1.00 0.00 H new ATOM 616 N ASN A 42 0.833 14.711 2.215 1.00 0.00 N ATOM 617 CA ASN A 42 -0.400 14.422 2.939 1.00 0.00 C ATOM 618 C ASN A 42 -0.287 13.105 3.702 1.00 0.00 C ATOM 619 O ASN A 42 -1.236 12.322 3.754 1.00 0.00 O ATOM 620 CB ASN A 42 -1.583 14.364 1.971 1.00 0.00 C ATOM 621 CG ASN A 42 -2.105 15.742 1.613 1.00 0.00 C ATOM 622 OD1 ASN A 42 -1.519 16.757 1.989 1.00 0.00 O ATOM 623 ND2 ASN A 42 -3.213 15.783 0.882 1.00 0.00 N ATOM 0 H ASN A 42 0.812 14.456 1.228 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.567 15.224 3.658 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.280 13.846 1.061 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.387 13.779 2.418 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.612 16.682 0.610 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.665 14.916 0.593 1.00 0.00 H new ATOM 630 N VAL A 43 0.880 12.867 4.292 1.00 0.00 N ATOM 631 CA VAL A 43 1.117 11.646 5.053 1.00 0.00 C ATOM 632 C VAL A 43 2.269 11.826 6.035 1.00 0.00 C ATOM 633 O VAL A 43 3.224 12.552 5.761 1.00 0.00 O ATOM 634 CB VAL A 43 1.429 10.458 4.125 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.548 10.814 3.158 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.790 9.226 4.940 1.00 0.00 C ATOM 0 H VAL A 43 1.676 13.504 4.258 1.00 0.00 H new ATOM 0 HA VAL A 43 0.202 11.435 5.606 1.00 0.00 H new ATOM 0 HB VAL A 43 0.536 10.231 3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.754 9.962 2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.246 11.667 2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.447 11.069 3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.007 8.396 4.268 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.668 9.438 5.551 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.954 8.960 5.587 1.00 0.00 H new ATOM 646 N ALA A 44 2.172 11.160 7.181 1.00 0.00 N ATOM 647 CA ALA A 44 3.207 11.244 8.203 1.00 0.00 C ATOM 648 C ALA A 44 4.187 10.081 8.089 1.00 0.00 C ATOM 649 O ALA A 44 5.391 10.283 7.933 1.00 0.00 O ATOM 650 CB ALA A 44 2.579 11.273 9.589 1.00 0.00 C ATOM 0 H ALA A 44 1.387 10.556 7.425 1.00 0.00 H new ATOM 0 HA ALA A 44 3.762 12.169 8.048 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.364 11.336 10.343 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.924 12.140 9.674 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.999 10.364 9.745 1.00 0.00 H new ATOM 656 N LYS A 45 3.664 8.862 8.169 1.00 0.00 N ATOM 657 CA LYS A 45 4.492 7.666 8.074 1.00 0.00 C ATOM 658 C LYS A 45 4.665 7.238 6.620 1.00 0.00 C ATOM 659 O LYS A 45 3.709 7.237 5.844 1.00 0.00 O ATOM 660 CB LYS A 45 3.869 6.524 8.881 1.00 0.00 C ATOM 661 CG LYS A 45 4.872 5.470 9.318 1.00 0.00 C ATOM 662 CD LYS A 45 4.385 4.709 10.539 1.00 0.00 C ATOM 663 CE LYS A 45 3.261 3.748 10.185 1.00 0.00 C ATOM 664 NZ LYS A 45 2.631 3.160 11.400 1.00 0.00 N ATOM 0 H LYS A 45 2.670 8.677 8.300 1.00 0.00 H new ATOM 0 HA LYS A 45 5.474 7.901 8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.382 6.938 9.764 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.093 6.048 8.282 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.048 4.772 8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.827 5.946 9.542 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.214 4.155 10.978 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.038 5.414 11.294 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.505 4.273 9.602 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.651 2.949 9.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.870 2.511 11.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.347 2.638 11.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.236 3.921 11.989 1.00 0.00 H new ATOM 678 N PHE A 46 5.891 6.874 6.257 1.00 0.00 N ATOM 679 CA PHE A 46 6.189 6.443 4.896 1.00 0.00 C ATOM 680 C PHE A 46 6.355 4.928 4.829 1.00 0.00 C ATOM 681 O PHE A 46 6.919 4.313 5.735 1.00 0.00 O ATOM 682 CB PHE A 46 7.459 7.129 4.388 1.00 0.00 C ATOM 683 CG PHE A 46 7.297 8.607 4.175 1.00 0.00 C ATOM 684 CD1 PHE A 46 7.400 9.489 5.239 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.042 9.115 2.912 1.00 0.00 C ATOM 686 CE1 PHE A 46 7.250 10.850 5.046 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.893 10.474 2.712 1.00 0.00 C ATOM 688 CZ PHE A 46 6.998 11.343 3.781 1.00 0.00 C ATOM 0 H PHE A 46 6.694 6.869 6.886 1.00 0.00 H new ATOM 0 HA PHE A 46 5.351 6.727 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.265 6.959 5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.762 6.666 3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.600 9.109 6.230 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.959 8.440 2.073 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.330 11.527 5.884 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.695 10.856 1.722 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.883 12.406 3.628 1.00 0.00 H new ATOM 698 N HIS A 47 5.858 4.331 3.750 1.00 0.00 N ATOM 699 CA HIS A 47 5.951 2.887 3.564 1.00 0.00 C ATOM 700 C HIS A 47 6.651 2.553 2.250 1.00 0.00 C ATOM 701 O HIS A 47 6.384 3.169 1.218 1.00 0.00 O ATOM 702 CB HIS A 47 4.558 2.258 3.587 1.00 0.00 C ATOM 703 CG HIS A 47 3.991 2.109 4.965 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.411 0.943 5.418 1.00 0.00 N ATOM 705 CD2 HIS A 47 3.919 2.987 5.993 1.00 0.00 C ATOM 706 CE1 HIS A 47 3.005 1.111 6.664 1.00 0.00 C ATOM 707 NE2 HIS A 47 3.302 2.342 7.037 1.00 0.00 N ATOM 0 H HIS A 47 5.387 4.825 2.992 1.00 0.00 H new ATOM 0 HA HIS A 47 6.540 2.477 4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.882 2.870 2.989 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.603 1.277 3.114 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.311 0.085 4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.280 4.005 5.992 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.514 0.367 7.274 1.00 0.00 H new ATOM 715 N CYS A 48 7.549 1.575 2.296 1.00 0.00 N ATOM 716 CA CYS A 48 8.289 1.159 1.111 1.00 0.00 C ATOM 717 C CYS A 48 7.355 0.541 0.075 1.00 0.00 C ATOM 718 O CYS A 48 6.562 -0.353 0.373 1.00 0.00 O ATOM 719 CB CYS A 48 9.381 0.157 1.491 1.00 0.00 C ATOM 720 SG CYS A 48 10.405 -0.395 0.089 1.00 0.00 S ATOM 0 H CYS A 48 7.782 1.055 3.142 1.00 0.00 H new ATOM 0 HA CYS A 48 8.753 2.044 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.027 0.609 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.915 -0.714 1.952 1.00 0.00 H new ATOM 0 HG CYS A 48 11.597 -0.694 0.513 1.00 0.00 H new ATOM 725 N PRO A 49 7.449 1.027 -1.171 1.00 0.00 N ATOM 726 CA PRO A 49 6.620 0.536 -2.277 1.00 0.00 C ATOM 727 C PRO A 49 6.994 -0.881 -2.696 1.00 0.00 C ATOM 728 O PRO A 49 6.427 -1.429 -3.642 1.00 0.00 O ATOM 729 CB PRO A 49 6.916 1.525 -3.407 1.00 0.00 C ATOM 730 CG PRO A 49 8.272 2.059 -3.098 1.00 0.00 C ATOM 731 CD PRO A 49 8.371 2.092 -1.598 1.00 0.00 C ATOM 0 HA PRO A 49 5.566 0.482 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.897 1.033 -4.379 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.174 2.323 -3.439 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.048 1.425 -3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.405 3.055 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.389 1.902 -1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.077 3.062 -1.197 1.00 0.00 H new ATOM 739 N HIS A 50 7.951 -1.471 -1.987 1.00 0.00 N ATOM 740 CA HIS A 50 8.399 -2.826 -2.286 1.00 0.00 C ATOM 741 C HIS A 50 8.104 -3.766 -1.121 1.00 0.00 C ATOM 742 O HIS A 50 7.214 -4.612 -1.203 1.00 0.00 O ATOM 743 CB HIS A 50 9.897 -2.834 -2.596 1.00 0.00 C ATOM 744 CG HIS A 50 10.317 -1.756 -3.547 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.746 -1.584 -4.790 1.00 0.00 N ATOM 746 CD2 HIS A 50 11.259 -0.790 -3.430 1.00 0.00 C ATOM 747 CE1 HIS A 50 10.318 -0.560 -5.397 1.00 0.00 C ATOM 748 NE2 HIS A 50 11.240 -0.061 -4.593 1.00 0.00 N ATOM 0 H HIS A 50 8.431 -1.032 -1.201 1.00 0.00 H new ATOM 0 HA HIS A 50 7.852 -3.178 -3.161 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.453 -2.723 -1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.168 -3.803 -3.015 1.00 0.00 H new ATOM 0 HD1 HIS A 50 8.998 -2.158 -5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.905 -0.624 -2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.074 -0.193 -6.383 1.00 0.00 H new ATOM 756 N CYS A 51 8.857 -3.611 -0.037 1.00 0.00 N ATOM 757 CA CYS A 51 8.677 -4.445 1.145 1.00 0.00 C ATOM 758 C CYS A 51 7.931 -3.687 2.238 1.00 0.00 C ATOM 759 O CYS A 51 7.610 -2.508 2.082 1.00 0.00 O ATOM 760 CB CYS A 51 10.034 -4.918 1.672 1.00 0.00 C ATOM 761 SG CYS A 51 11.055 -3.593 2.391 1.00 0.00 S ATOM 0 H CYS A 51 9.598 -2.915 0.047 1.00 0.00 H new ATOM 0 HA CYS A 51 8.082 -5.313 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.871 -5.687 2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.586 -5.385 0.856 1.00 0.00 H new ATOM 0 HG CYS A 51 10.905 -2.504 1.697 1.00 0.00 H new ATOM 766 N ASP A 52 7.659 -4.370 3.345 1.00 0.00 N ATOM 767 CA ASP A 52 6.952 -3.761 4.465 1.00 0.00 C ATOM 768 C ASP A 52 7.933 -3.133 5.450 1.00 0.00 C ATOM 769 O ASP A 52 8.205 -3.691 6.514 1.00 0.00 O ATOM 770 CB ASP A 52 6.090 -4.803 5.179 1.00 0.00 C ATOM 771 CG ASP A 52 6.788 -6.143 5.306 1.00 0.00 C ATOM 772 OD1 ASP A 52 8.011 -6.153 5.558 1.00 0.00 O ATOM 773 OD2 ASP A 52 6.111 -7.181 5.156 1.00 0.00 O ATOM 0 H ASP A 52 7.918 -5.346 3.490 1.00 0.00 H new ATOM 0 HA ASP A 52 6.307 -2.975 4.072 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.830 -4.436 6.172 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.156 -4.934 4.633 1.00 0.00 H new ATOM 778 N THR A 53 8.463 -1.969 5.089 1.00 0.00 N ATOM 779 CA THR A 53 9.416 -1.266 5.939 1.00 0.00 C ATOM 780 C THR A 53 8.997 0.184 6.152 1.00 0.00 C ATOM 781 O THR A 53 8.788 0.928 5.194 1.00 0.00 O ATOM 782 CB THR A 53 10.834 -1.296 5.338 1.00 0.00 C ATOM 783 OG1 THR A 53 11.291 -2.648 5.227 1.00 0.00 O ATOM 784 CG2 THR A 53 11.803 -0.497 6.196 1.00 0.00 C ATOM 0 H THR A 53 8.248 -1.493 4.213 1.00 0.00 H new ATOM 0 HA THR A 53 9.425 -1.783 6.898 1.00 0.00 H new ATOM 0 HB THR A 53 10.794 -0.844 4.347 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.048 -3.004 4.347 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.798 -0.533 5.751 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.469 0.539 6.254 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.838 -0.923 7.198 1.00 0.00 H new ATOM 792 N VAL A 54 8.877 0.581 7.415 1.00 0.00 N ATOM 793 CA VAL A 54 8.485 1.944 7.754 1.00 0.00 C ATOM 794 C VAL A 54 9.652 2.910 7.584 1.00 0.00 C ATOM 795 O VAL A 54 10.779 2.614 7.982 1.00 0.00 O ATOM 796 CB VAL A 54 7.964 2.034 9.201 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.622 3.473 9.557 1.00 0.00 C ATOM 798 CG2 VAL A 54 6.757 1.128 9.390 1.00 0.00 C ATOM 0 H VAL A 54 9.046 -0.022 8.220 1.00 0.00 H new ATOM 0 HA VAL A 54 7.684 2.223 7.069 1.00 0.00 H new ATOM 0 HB VAL A 54 8.752 1.696 9.874 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.256 3.517 10.583 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.514 4.093 9.463 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.851 3.842 8.880 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.402 1.204 10.418 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.963 1.433 8.708 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.040 0.097 9.179 1.00 0.00 H new ATOM 808 N ILE A 55 9.374 4.066 6.991 1.00 0.00 N ATOM 809 CA ILE A 55 10.400 5.077 6.770 1.00 0.00 C ATOM 810 C ILE A 55 10.015 6.402 7.417 1.00 0.00 C ATOM 811 O ILE A 55 8.942 6.945 7.153 1.00 0.00 O ATOM 812 CB ILE A 55 10.651 5.305 5.267 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.957 3.978 4.571 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.791 6.291 5.065 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.293 3.385 4.961 1.00 0.00 C ATOM 0 H ILE A 55 8.447 4.326 6.655 1.00 0.00 H new ATOM 0 HA ILE A 55 11.315 4.704 7.230 1.00 0.00 H new ATOM 0 HB ILE A 55 9.749 5.726 4.823 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.169 3.263 4.807 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.937 4.130 3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.957 6.442 3.998 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.536 7.243 5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.699 5.896 5.521 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.443 2.445 4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.090 4.081 4.700 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.310 3.201 6.035 1.00 0.00 H new ATOM 827 N ALA A 56 10.898 6.920 8.265 1.00 0.00 N ATOM 828 CA ALA A 56 10.652 8.184 8.947 1.00 0.00 C ATOM 829 C ALA A 56 10.100 9.229 7.984 1.00 0.00 C ATOM 830 O ALA A 56 8.909 9.539 8.006 1.00 0.00 O ATOM 831 CB ALA A 56 11.931 8.689 9.600 1.00 0.00 C ATOM 0 H ALA A 56 11.790 6.483 8.496 1.00 0.00 H new ATOM 0 HA ALA A 56 9.905 8.011 9.722 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.733 9.634 10.106 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.283 7.956 10.326 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.694 8.839 8.837 1.00 0.00 H new ATOM 837 N ARG A 57 10.973 9.769 7.140 1.00 0.00 N ATOM 838 CA ARG A 57 10.572 10.781 6.170 1.00 0.00 C ATOM 839 C ARG A 57 10.829 10.301 4.745 1.00 0.00 C ATOM 840 O ARG A 57 11.465 9.268 4.531 1.00 0.00 O ATOM 841 CB ARG A 57 11.326 12.088 6.423 1.00 0.00 C ATOM 842 CG ARG A 57 12.838 11.933 6.402 1.00 0.00 C ATOM 843 CD ARG A 57 13.385 11.618 7.786 1.00 0.00 C ATOM 844 NE ARG A 57 13.703 12.829 8.537 1.00 0.00 N ATOM 845 CZ ARG A 57 14.100 12.825 9.805 1.00 0.00 C ATOM 846 NH1 ARG A 57 14.226 11.679 10.459 1.00 0.00 N ATOM 847 NH2 ARG A 57 14.371 13.969 10.420 1.00 0.00 N ATOM 0 H ARG A 57 11.962 9.523 7.108 1.00 0.00 H new ATOM 0 HA ARG A 57 9.503 10.957 6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 57 11.034 12.818 5.668 1.00 0.00 H new ATOM 0 HB3 ARG A 57 11.024 12.491 7.390 1.00 0.00 H new ATOM 0 HG2 ARG A 57 13.114 11.137 5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 57 13.294 12.850 6.030 1.00 0.00 H new ATOM 0 HD2 ARG A 57 12.653 11.030 8.340 1.00 0.00 H new ATOM 0 HD3 ARG A 57 14.281 11.005 7.691 1.00 0.00 H new ATOM 0 HE ARG A 57 13.616 13.727 8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 57 14.018 10.798 9.989 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.531 11.678 11.432 1.00 0.00 H new ATOM 0 HH21 ARG A 57 14.275 14.852 9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 57 14.676 13.965 11.393 1.00 0.00 H new ATOM 861 N LYS A 58 10.331 11.056 3.772 1.00 0.00 N ATOM 862 CA LYS A 58 10.506 10.710 2.367 1.00 0.00 C ATOM 863 C LYS A 58 11.981 10.737 1.980 1.00 0.00 C ATOM 864 O LYS A 58 12.523 9.745 1.491 1.00 0.00 O ATOM 865 CB LYS A 58 9.718 11.676 1.479 1.00 0.00 C ATOM 866 CG LYS A 58 10.189 11.697 0.036 1.00 0.00 C ATOM 867 CD LYS A 58 9.048 12.006 -0.919 1.00 0.00 C ATOM 868 CE LYS A 58 8.249 10.756 -1.255 1.00 0.00 C ATOM 869 NZ LYS A 58 9.035 9.802 -2.085 1.00 0.00 N ATOM 0 H LYS A 58 9.802 11.913 3.931 1.00 0.00 H new ATOM 0 HA LYS A 58 10.127 9.699 2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.663 11.401 1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.795 12.682 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 58 10.974 12.444 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.627 10.732 -0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.390 12.751 -0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.447 12.442 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.938 10.265 -0.333 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.341 11.038 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.633 9.763 -3.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.024 10.120 -2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.998 8.856 -1.655 1.00 0.00 H new ATOM 883 N SER A 59 12.627 11.877 2.204 1.00 0.00 N ATOM 884 CA SER A 59 14.039 12.033 1.877 1.00 0.00 C ATOM 885 C SER A 59 14.829 10.790 2.274 1.00 0.00 C ATOM 886 O SER A 59 15.763 10.387 1.580 1.00 0.00 O ATOM 887 CB SER A 59 14.614 13.263 2.581 1.00 0.00 C ATOM 888 OG SER A 59 16.030 13.270 2.520 1.00 0.00 O ATOM 0 H SER A 59 12.194 12.706 2.611 1.00 0.00 H new ATOM 0 HA SER A 59 14.124 12.167 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.222 14.168 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.292 13.274 3.622 1.00 0.00 H new ATOM 0 HG SER A 59 16.373 14.067 2.976 1.00 0.00 H new ATOM 894 N ASP A 60 14.448 10.187 3.394 1.00 0.00 N ATOM 895 CA ASP A 60 15.119 8.989 3.884 1.00 0.00 C ATOM 896 C ASP A 60 14.741 7.772 3.045 1.00 0.00 C ATOM 897 O ASP A 60 15.568 6.894 2.797 1.00 0.00 O ATOM 898 CB ASP A 60 14.763 8.743 5.351 1.00 0.00 C ATOM 899 CG ASP A 60 15.717 9.437 6.303 1.00 0.00 C ATOM 900 OD1 ASP A 60 15.967 10.646 6.116 1.00 0.00 O ATOM 901 OD2 ASP A 60 16.213 8.771 7.236 1.00 0.00 O ATOM 0 H ASP A 60 13.678 10.508 3.980 1.00 0.00 H new ATOM 0 HA ASP A 60 16.194 9.145 3.800 1.00 0.00 H new ATOM 0 HB2 ASP A 60 13.748 9.093 5.539 1.00 0.00 H new ATOM 0 HB3 ASP A 60 14.772 7.671 5.549 1.00 0.00 H new ATOM 906 N LEU A 61 13.486 7.726 2.611 1.00 0.00 N ATOM 907 CA LEU A 61 12.997 6.616 1.800 1.00 0.00 C ATOM 908 C LEU A 61 14.017 6.231 0.733 1.00 0.00 C ATOM 909 O LEU A 61 14.502 5.101 0.702 1.00 0.00 O ATOM 910 CB LEU A 61 11.668 6.988 1.141 1.00 0.00 C ATOM 911 CG LEU A 61 11.054 5.929 0.225 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.330 4.870 1.043 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.106 6.573 -0.775 1.00 0.00 C ATOM 0 H LEU A 61 12.789 8.444 2.807 1.00 0.00 H new ATOM 0 HA LEU A 61 12.843 5.759 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.949 7.222 1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 61 11.815 7.900 0.562 1.00 0.00 H new ATOM 0 HG LEU A 61 11.859 5.444 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.899 4.125 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.036 4.387 1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.535 5.339 1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.679 5.804 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.306 7.085 -0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.653 7.293 -1.384 1.00 0.00 H new ATOM 925 N GLY A 62 14.339 7.181 -0.141 1.00 0.00 N ATOM 926 CA GLY A 62 15.301 6.922 -1.196 1.00 0.00 C ATOM 927 C GLY A 62 16.464 6.072 -0.725 1.00 0.00 C ATOM 928 O GLY A 62 16.716 4.996 -1.267 1.00 0.00 O ATOM 0 H GLY A 62 13.951 8.124 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 62 14.801 6.420 -2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 62 15.679 7.870 -1.579 1.00 0.00 H new ATOM 932 N VAL A 63 17.177 6.556 0.287 1.00 0.00 N ATOM 933 CA VAL A 63 18.321 5.834 0.831 1.00 0.00 C ATOM 934 C VAL A 63 18.020 4.346 0.962 1.00 0.00 C ATOM 935 O VAL A 63 18.848 3.501 0.620 1.00 0.00 O ATOM 936 CB VAL A 63 18.731 6.387 2.209 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.888 5.585 2.783 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.092 7.861 2.105 1.00 0.00 C ATOM 0 H VAL A 63 16.982 7.445 0.747 1.00 0.00 H new ATOM 0 HA VAL A 63 19.145 5.975 0.132 1.00 0.00 H new ATOM 0 HB VAL A 63 17.883 6.291 2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.164 5.990 3.757 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.588 4.543 2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.743 5.646 2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.379 8.235 3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 63 19.925 7.984 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.231 8.422 1.740 1.00 0.00 H new ATOM 948 N HIS A 64 16.828 4.031 1.458 1.00 0.00 N ATOM 949 CA HIS A 64 16.415 2.643 1.634 1.00 0.00 C ATOM 950 C HIS A 64 16.150 1.980 0.285 1.00 0.00 C ATOM 951 O HIS A 64 16.484 0.813 0.079 1.00 0.00 O ATOM 952 CB HIS A 64 15.163 2.567 2.508 1.00 0.00 C ATOM 953 CG HIS A 64 14.473 1.239 2.453 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.912 0.134 3.152 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.370 0.841 1.778 1.00 0.00 C ATOM 956 CE1 HIS A 64 14.109 -0.886 2.909 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.164 -0.483 2.078 1.00 0.00 N ATOM 0 H HIS A 64 16.131 4.718 1.745 1.00 0.00 H new ATOM 0 HA HIS A 64 17.226 2.109 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.437 2.782 3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.464 3.343 2.196 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.729 0.109 3.762 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.764 1.451 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 64 14.208 -1.880 3.320 1.00 0.00 H new ATOM 965 N LEU A 65 15.547 2.732 -0.629 1.00 0.00 N ATOM 966 CA LEU A 65 15.236 2.217 -1.958 1.00 0.00 C ATOM 967 C LEU A 65 16.511 1.937 -2.746 1.00 0.00 C ATOM 968 O LEU A 65 16.536 1.069 -3.619 1.00 0.00 O ATOM 969 CB LEU A 65 14.360 3.213 -2.720 1.00 0.00 C ATOM 970 CG LEU A 65 12.868 3.186 -2.389 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.158 4.372 -3.023 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.243 1.878 -2.851 1.00 0.00 C ATOM 0 H LEU A 65 15.264 3.700 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 65 14.692 1.280 -1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 65 14.736 4.218 -2.528 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.478 3.027 -3.788 1.00 0.00 H new ATOM 0 HG LEU A 65 12.754 3.258 -1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.097 4.335 -2.776 1.00 0.00 H new ATOM 0 HD12 LEU A 65 12.587 5.299 -2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 65 12.280 4.333 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.181 1.876 -2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.368 1.776 -3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.732 1.044 -2.348 1.00 0.00 H new ATOM 984 N ARG A 66 17.570 2.677 -2.431 1.00 0.00 N ATOM 985 CA ARG A 66 18.849 2.507 -3.108 1.00 0.00 C ATOM 986 C ARG A 66 19.713 1.475 -2.389 1.00 0.00 C ATOM 987 O ARG A 66 20.436 0.705 -3.022 1.00 0.00 O ATOM 988 CB ARG A 66 19.591 3.843 -3.185 1.00 0.00 C ATOM 989 CG ARG A 66 18.839 4.913 -3.960 1.00 0.00 C ATOM 990 CD ARG A 66 19.413 6.297 -3.699 1.00 0.00 C ATOM 991 NE ARG A 66 18.602 7.349 -4.306 1.00 0.00 N ATOM 992 CZ ARG A 66 18.890 8.643 -4.217 1.00 0.00 C ATOM 993 NH1 ARG A 66 19.964 9.041 -3.549 1.00 0.00 N ATOM 994 NH2 ARG A 66 18.103 9.540 -4.796 1.00 0.00 N ATOM 0 H ARG A 66 17.567 3.400 -1.711 1.00 0.00 H new ATOM 0 HA ARG A 66 18.651 2.149 -4.118 1.00 0.00 H new ATOM 0 HB2 ARG A 66 19.779 4.203 -2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 66 20.563 3.683 -3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.887 4.693 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.786 4.896 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 66 19.479 6.465 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.428 6.349 -4.093 1.00 0.00 H new ATOM 0 HE ARG A 66 17.769 7.075 -4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.571 8.353 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 66 20.184 10.035 -3.482 1.00 0.00 H new ATOM 0 HH21 ARG A 66 17.276 9.237 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 66 18.325 10.533 -4.727 1.00 0.00 H new ATOM 1008 N LYS A 67 19.633 1.465 -1.063 1.00 0.00 N ATOM 1009 CA LYS A 67 20.406 0.528 -0.256 1.00 0.00 C ATOM 1010 C LYS A 67 19.837 -0.883 -0.368 1.00 0.00 C ATOM 1011 O LYS A 67 20.438 -1.756 -0.994 1.00 0.00 O ATOM 1012 CB LYS A 67 20.416 0.971 1.208 1.00 0.00 C ATOM 1013 CG LYS A 67 21.439 2.053 1.510 1.00 0.00 C ATOM 1014 CD LYS A 67 21.774 2.106 2.991 1.00 0.00 C ATOM 1015 CE LYS A 67 23.167 2.669 3.227 1.00 0.00 C ATOM 1016 NZ LYS A 67 23.150 4.151 3.369 1.00 0.00 N ATOM 0 H LYS A 67 19.040 2.096 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 67 21.429 0.520 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.424 1.336 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.618 0.106 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 67 22.347 1.866 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 67 21.053 3.020 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.039 2.721 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 67 21.708 1.104 3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 67 23.591 2.223 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.816 2.391 2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.118 4.496 3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 22.769 4.579 2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 22.551 4.415 4.177 1.00 0.00 H new ATOM 1030 N GLN A 68 18.676 -1.098 0.242 1.00 0.00 N ATOM 1031 CA GLN A 68 18.028 -2.404 0.210 1.00 0.00 C ATOM 1032 C GLN A 68 17.691 -2.809 -1.221 1.00 0.00 C ATOM 1033 O GLN A 68 17.960 -3.937 -1.637 1.00 0.00 O ATOM 1034 CB GLN A 68 16.756 -2.386 1.060 1.00 0.00 C ATOM 1035 CG GLN A 68 17.022 -2.453 2.555 1.00 0.00 C ATOM 1036 CD GLN A 68 17.975 -3.571 2.929 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.641 -4.751 2.814 1.00 0.00 O ATOM 1038 NE2 GLN A 68 19.170 -3.206 3.379 1.00 0.00 N ATOM 0 H GLN A 68 18.165 -0.386 0.764 1.00 0.00 H new ATOM 0 HA GLN A 68 18.722 -3.137 0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.195 -1.478 0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.126 -3.228 0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.435 -1.501 2.890 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.078 -2.594 3.082 1.00 0.00 H new ATOM 0 HE21 GLN A 68 19.405 -2.217 3.458 1.00 0.00 H new ATOM 0 HE22 GLN A 68 19.853 -3.915 3.645 1.00 0.00 H new ATOM 1047 N HIS A 69 17.101 -1.883 -1.970 1.00 0.00 N ATOM 1048 CA HIS A 69 16.727 -2.145 -3.356 1.00 0.00 C ATOM 1049 C HIS A 69 17.649 -1.399 -4.316 1.00 0.00 C ATOM 1050 O HIS A 69 18.609 -0.753 -3.896 1.00 0.00 O ATOM 1051 CB HIS A 69 15.275 -1.734 -3.601 1.00 0.00 C ATOM 1052 CG HIS A 69 14.303 -2.379 -2.662 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.833 -3.664 -2.832 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.714 -1.910 -1.538 1.00 0.00 C ATOM 1055 CE1 HIS A 69 12.995 -3.957 -1.853 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.906 -2.909 -1.054 1.00 0.00 N ATOM 0 H HIS A 69 16.872 -0.945 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 69 16.829 -3.215 -3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.192 -0.651 -3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.002 -1.989 -4.625 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.853 -0.932 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.472 -4.894 -1.728 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.330 -2.851 -0.214 1.00 0.00 H new ATOM 1064 N SER A 70 17.351 -1.494 -5.608 1.00 0.00 N ATOM 1065 CA SER A 70 18.155 -0.832 -6.629 1.00 0.00 C ATOM 1066 C SER A 70 17.392 0.333 -7.251 1.00 0.00 C ATOM 1067 O SER A 70 16.238 0.189 -7.656 1.00 0.00 O ATOM 1068 CB SER A 70 18.559 -1.830 -7.716 1.00 0.00 C ATOM 1069 OG SER A 70 19.273 -1.188 -8.758 1.00 0.00 O ATOM 0 H SER A 70 16.559 -2.023 -5.973 1.00 0.00 H new ATOM 0 HA SER A 70 19.054 -0.441 -6.152 1.00 0.00 H new ATOM 0 HB2 SER A 70 19.174 -2.617 -7.281 1.00 0.00 H new ATOM 0 HB3 SER A 70 17.669 -2.310 -8.123 1.00 0.00 H new ATOM 0 HG SER A 70 19.521 -1.847 -9.439 1.00 0.00 H new ATOM 1075 N TYR A 71 18.045 1.488 -7.322 1.00 0.00 N ATOM 1076 CA TYR A 71 17.428 2.680 -7.892 1.00 0.00 C ATOM 1077 C TYR A 71 18.483 3.606 -8.489 1.00 0.00 C ATOM 1078 O TYR A 71 19.407 4.040 -7.800 1.00 0.00 O ATOM 1079 CB TYR A 71 16.626 3.425 -6.824 1.00 0.00 C ATOM 1080 CG TYR A 71 15.184 2.980 -6.730 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.846 1.770 -6.137 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.158 3.771 -7.235 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.530 1.359 -6.050 1.00 0.00 C ATOM 1084 CE2 TYR A 71 12.839 3.369 -7.151 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.530 2.162 -6.558 1.00 0.00 C ATOM 1086 OH TYR A 71 11.218 1.758 -6.473 1.00 0.00 O ATOM 0 H TYR A 71 19.001 1.624 -6.992 1.00 0.00 H new ATOM 0 HA TYR A 71 16.754 2.364 -8.688 1.00 0.00 H new ATOM 0 HB2 TYR A 71 17.106 3.282 -5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.655 4.493 -7.039 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.626 1.139 -5.737 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.396 4.716 -7.701 1.00 0.00 H new ATOM 0 HE1 TYR A 71 13.285 0.414 -5.587 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.054 3.996 -7.547 1.00 0.00 H new ATOM 0 HH TYR A 71 10.977 1.625 -5.532 1.00 0.00 H new