USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 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 23 TYR OH : rot 15:sc= -1.31 USER MOD Set 1.2: A 25 HIS : no HD1:sc= -1.81 K(o=-3.1,f=-7.1!) USER MOD Single : A 10 GLN : amide:sc= -1.6 K(o=-1.6,f=-2.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 160:sc= -0.505 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.03! K(o=-3!,f=-1.7) USER MOD Single : A 33 ASN : amide:sc= -0.79 K(o=-0.79,f=-1.8!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.785 X(o=-0.78,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.239 -2.922 6.795 1.00 0.00 N ATOM 130 CA GLN A 10 4.841 -3.460 5.505 1.00 0.00 C ATOM 131 C GLN A 10 4.724 -2.335 4.474 1.00 0.00 C ATOM 132 O GLN A 10 5.022 -2.534 3.298 1.00 0.00 O ATOM 133 CB GLN A 10 3.530 -4.240 5.617 1.00 0.00 C ATOM 134 CG GLN A 10 3.530 -5.450 4.681 1.00 0.00 C ATOM 135 CD GLN A 10 2.110 -5.979 4.468 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.297 -5.390 3.775 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.858 -7.121 5.103 1.00 0.00 N ATOM 0 HA GLN A 10 5.611 -4.155 5.170 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.387 -4.571 6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.692 -3.587 5.373 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.966 -5.172 3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.156 -6.238 5.099 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.584 -7.562 5.667 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.938 -7.556 5.025 1.00 0.00 H new ATOM 146 N CYS A 11 4.289 -1.179 4.954 1.00 0.00 N ATOM 147 CA CYS A 11 4.129 -0.023 4.089 1.00 0.00 C ATOM 148 C CYS A 11 5.129 1.048 4.529 1.00 0.00 C ATOM 149 O CYS A 11 4.770 2.215 4.675 1.00 0.00 O ATOM 150 CB CYS A 11 2.691 0.499 4.102 1.00 0.00 C ATOM 151 SG CYS A 11 1.412 -0.784 4.358 1.00 0.00 S ATOM 0 H CYS A 11 4.043 -1.018 5.931 1.00 0.00 H new ATOM 0 HA CYS A 11 4.333 -0.307 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.598 1.247 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.494 1.005 3.157 1.00 0.00 H new ATOM 156 N ALA A 12 6.365 0.613 4.727 1.00 0.00 N ATOM 157 CA ALA A 12 7.419 1.520 5.147 1.00 0.00 C ATOM 158 C ALA A 12 8.475 1.614 4.044 1.00 0.00 C ATOM 159 O ALA A 12 9.655 1.366 4.286 1.00 0.00 O ATOM 160 CB ALA A 12 8.006 1.041 6.476 1.00 0.00 C ATOM 0 H ALA A 12 6.660 -0.356 4.604 1.00 0.00 H new ATOM 0 HA ALA A 12 7.021 2.522 5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.797 1.722 6.791 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.222 1.020 7.233 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.418 0.039 6.352 1.00 0.00 H new ATOM 166 N VAL A 13 8.013 1.973 2.855 1.00 0.00 N ATOM 167 CA VAL A 13 8.903 2.103 1.714 1.00 0.00 C ATOM 168 C VAL A 13 9.371 3.555 1.600 1.00 0.00 C ATOM 169 O VAL A 13 8.662 4.473 2.009 1.00 0.00 O ATOM 170 CB VAL A 13 8.207 1.598 0.448 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.178 0.810 -0.434 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.977 0.758 0.796 1.00 0.00 C ATOM 0 H VAL A 13 7.034 2.178 2.657 1.00 0.00 H new ATOM 0 HA VAL A 13 9.791 1.485 1.850 1.00 0.00 H new ATOM 0 HB VAL A 13 7.870 2.466 -0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.658 0.462 -1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.009 1.453 -0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.559 -0.047 0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.501 0.412 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.281 -0.101 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.271 1.364 1.364 1.00 0.00 H new ATOM 182 N PRO A 14 10.594 3.721 1.029 1.00 0.00 N ATOM 183 CA PRO A 14 11.166 5.046 0.857 1.00 0.00 C ATOM 184 C PRO A 14 10.488 5.790 -0.296 1.00 0.00 C ATOM 185 O PRO A 14 10.861 6.917 -0.616 1.00 0.00 O ATOM 186 CB PRO A 14 12.648 4.807 0.619 1.00 0.00 C ATOM 187 CG PRO A 14 12.774 3.349 0.205 1.00 0.00 C ATOM 188 CD PRO A 14 11.462 2.656 0.534 1.00 0.00 C ATOM 0 HA PRO A 14 11.014 5.686 1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.030 5.468 -0.159 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.226 5.008 1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.990 3.272 -0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.600 2.872 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.036 2.175 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.602 1.878 1.285 1.00 0.00 H new ATOM 196 N ALA A 15 9.503 5.129 -0.887 1.00 0.00 N ATOM 197 CA ALA A 15 8.770 5.713 -1.997 1.00 0.00 C ATOM 198 C ALA A 15 9.503 5.408 -3.304 1.00 0.00 C ATOM 199 O ALA A 15 8.886 5.345 -4.366 1.00 0.00 O ATOM 200 CB ALA A 15 8.599 7.215 -1.761 1.00 0.00 C ATOM 0 H ALA A 15 9.196 4.194 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 15 7.773 5.278 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.049 7.654 -2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.047 7.377 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.579 7.685 -1.686 1.00 0.00 H new ATOM 206 N LYS A 16 10.811 5.227 -3.184 1.00 0.00 N ATOM 207 CA LYS A 16 11.635 4.931 -4.343 1.00 0.00 C ATOM 208 C LYS A 16 11.661 3.418 -4.571 1.00 0.00 C ATOM 209 O LYS A 16 12.359 2.933 -5.460 1.00 0.00 O ATOM 210 CB LYS A 16 13.024 5.553 -4.187 1.00 0.00 C ATOM 211 CG LYS A 16 13.769 4.940 -2.999 1.00 0.00 C ATOM 212 CD LYS A 16 14.601 3.734 -3.438 1.00 0.00 C ATOM 213 CE LYS A 16 15.776 4.169 -4.316 1.00 0.00 C ATOM 214 NZ LYS A 16 16.028 3.169 -5.378 1.00 0.00 N ATOM 0 H LYS A 16 11.320 5.280 -2.301 1.00 0.00 H new ATOM 0 HA LYS A 16 11.208 5.382 -5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.600 5.400 -5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.930 6.630 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.419 5.689 -2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.054 4.635 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.974 3.206 -2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.972 3.034 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.562 5.139 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.670 4.291 -3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.829 3.480 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.253 2.251 -4.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.180 3.073 -5.972 1.00 0.00 H new ATOM 228 N ASP A 17 10.892 2.715 -3.753 1.00 0.00 N ATOM 229 CA ASP A 17 10.818 1.267 -3.854 1.00 0.00 C ATOM 230 C ASP A 17 9.351 0.841 -3.941 1.00 0.00 C ATOM 231 O ASP A 17 9.015 -0.304 -3.641 1.00 0.00 O ATOM 232 CB ASP A 17 11.433 0.597 -2.625 1.00 0.00 C ATOM 233 CG ASP A 17 12.591 -0.358 -2.920 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.548 -0.985 -4.001 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.493 -0.441 -2.059 1.00 0.00 O ATOM 0 H ASP A 17 10.314 3.121 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 17 11.369 0.962 -4.744 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.786 1.373 -1.946 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.652 0.046 -2.101 1.00 0.00 H new ATOM 240 N ARG A 18 8.517 1.784 -4.353 1.00 0.00 N ATOM 241 CA ARG A 18 7.094 1.520 -4.482 1.00 0.00 C ATOM 242 C ARG A 18 6.817 0.716 -5.754 1.00 0.00 C ATOM 243 O ARG A 18 7.356 1.022 -6.817 1.00 0.00 O ATOM 244 CB ARG A 18 6.294 2.823 -4.527 1.00 0.00 C ATOM 245 CG ARG A 18 6.804 3.816 -3.480 1.00 0.00 C ATOM 246 CD ARG A 18 6.134 3.576 -2.125 1.00 0.00 C ATOM 247 NE ARG A 18 5.713 4.865 -1.533 1.00 0.00 N ATOM 248 CZ ARG A 18 5.629 5.095 -0.216 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.935 4.124 0.655 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.238 6.296 0.231 1.00 0.00 N ATOM 0 H ARG A 18 8.799 2.732 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 18 6.783 0.946 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.369 3.266 -5.520 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.239 2.613 -4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.885 3.719 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.605 4.835 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.270 2.923 -2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.825 3.067 -1.454 1.00 0.00 H new ATOM 0 HE ARG A 18 5.472 5.626 -2.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.232 3.209 0.315 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.871 4.300 1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.004 7.035 -0.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.174 6.471 1.234 1.00 0.00 H new ATOM 264 N VAL A 19 5.977 -0.298 -5.605 1.00 0.00 N ATOM 265 CA VAL A 19 5.623 -1.148 -6.728 1.00 0.00 C ATOM 266 C VAL A 19 4.332 -0.630 -7.367 1.00 0.00 C ATOM 267 O VAL A 19 3.925 -1.106 -8.425 1.00 0.00 O ATOM 268 CB VAL A 19 5.520 -2.605 -6.270 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.817 -3.564 -7.424 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.447 -2.872 -5.082 1.00 0.00 C ATOM 0 H VAL A 19 5.531 -0.550 -4.723 1.00 0.00 H new ATOM 0 HA VAL A 19 6.400 -1.115 -7.491 1.00 0.00 H new ATOM 0 HB VAL A 19 4.496 -2.783 -5.942 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.737 -4.593 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.100 -3.399 -8.228 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.826 -3.385 -7.795 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.355 -3.914 -4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.478 -2.669 -5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.169 -2.224 -4.251 1.00 0.00 H new ATOM 280 N ASP A 20 3.725 0.338 -6.696 1.00 0.00 N ATOM 281 CA ASP A 20 2.489 0.925 -7.185 1.00 0.00 C ATOM 282 C ASP A 20 1.460 -0.182 -7.418 1.00 0.00 C ATOM 283 O ASP A 20 1.562 -0.937 -8.383 1.00 0.00 O ATOM 284 CB ASP A 20 2.712 1.650 -8.514 1.00 0.00 C ATOM 285 CG ASP A 20 1.437 1.974 -9.295 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.430 2.296 -8.629 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.499 1.893 -10.541 1.00 0.00 O ATOM 0 H ASP A 20 4.066 0.730 -5.818 1.00 0.00 H new ATOM 0 HA ASP A 20 2.137 1.638 -6.439 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.247 2.580 -8.318 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.359 1.036 -9.141 1.00 0.00 H new ATOM 292 N CYS A 21 0.491 -0.245 -6.516 1.00 0.00 N ATOM 293 CA CYS A 21 -0.556 -1.248 -6.611 1.00 0.00 C ATOM 294 C CYS A 21 -1.465 -0.883 -7.786 1.00 0.00 C ATOM 295 O CYS A 21 -2.274 -1.699 -8.226 1.00 0.00 O ATOM 296 CB CYS A 21 -1.338 -1.374 -5.302 1.00 0.00 C ATOM 297 SG CYS A 21 -1.777 -3.088 -4.832 1.00 0.00 S ATOM 0 H CYS A 21 0.409 0.382 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.111 -2.227 -6.788 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.748 -0.932 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.254 -0.789 -5.385 1.00 0.00 H new ATOM 302 N GLY A 22 -1.302 0.343 -8.261 1.00 0.00 N ATOM 303 CA GLY A 22 -2.098 0.826 -9.376 1.00 0.00 C ATOM 304 C GLY A 22 -3.594 0.702 -9.077 1.00 0.00 C ATOM 305 O GLY A 22 -4.252 -0.221 -9.555 1.00 0.00 O ATOM 0 H GLY A 22 -0.630 1.017 -7.894 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.850 1.867 -9.580 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.855 0.258 -10.274 1.00 0.00 H new ATOM 309 N TYR A 23 -4.087 1.645 -8.288 1.00 0.00 N ATOM 310 CA TYR A 23 -5.492 1.653 -7.919 1.00 0.00 C ATOM 311 C TYR A 23 -6.016 3.085 -7.789 1.00 0.00 C ATOM 312 O TYR A 23 -5.281 3.985 -7.388 1.00 0.00 O ATOM 313 CB TYR A 23 -5.574 0.967 -6.554 1.00 0.00 C ATOM 314 CG TYR A 23 -6.789 0.053 -6.388 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.178 -0.771 -7.425 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.496 0.051 -5.203 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.322 -1.632 -7.270 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.639 -0.810 -5.047 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.996 -1.609 -6.089 1.00 0.00 C ATOM 320 OH TYR A 23 -10.077 -2.422 -5.942 1.00 0.00 O ATOM 0 H TYR A 23 -3.538 2.409 -7.894 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.091 1.148 -8.677 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.668 0.381 -6.398 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.598 1.730 -5.776 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.625 -0.770 -8.352 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.192 0.696 -4.392 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.637 -2.281 -8.073 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.200 -0.822 -4.124 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.078 -3.097 -6.652 1.00 0.00 H new ATOM 330 N PRO A 24 -7.318 3.254 -8.147 1.00 0.00 N ATOM 331 CA PRO A 24 -7.949 4.561 -8.075 1.00 0.00 C ATOM 332 C PRO A 24 -8.262 4.940 -6.625 1.00 0.00 C ATOM 333 O PRO A 24 -7.462 5.602 -5.967 1.00 0.00 O ATOM 334 CB PRO A 24 -9.193 4.445 -8.940 1.00 0.00 C ATOM 335 CG PRO A 24 -9.461 2.956 -9.087 1.00 0.00 C ATOM 336 CD PRO A 24 -8.219 2.211 -8.627 1.00 0.00 C ATOM 0 HA PRO A 24 -7.302 5.361 -8.436 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.040 4.950 -8.476 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.037 4.912 -9.913 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.325 2.663 -8.490 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.692 2.710 -10.124 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.455 1.497 -7.838 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.771 1.646 -9.444 1.00 0.00 H new ATOM 344 N HIS A 25 -9.427 4.503 -6.171 1.00 0.00 N ATOM 345 CA HIS A 25 -9.855 4.787 -4.812 1.00 0.00 C ATOM 346 C HIS A 25 -8.822 4.242 -3.824 1.00 0.00 C ATOM 347 O HIS A 25 -8.965 3.128 -3.323 1.00 0.00 O ATOM 348 CB HIS A 25 -11.262 4.242 -4.561 1.00 0.00 C ATOM 349 CG HIS A 25 -11.439 2.794 -4.950 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.676 2.235 -5.218 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.522 1.797 -5.113 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.500 0.958 -5.527 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.164 0.689 -5.461 1.00 0.00 N ATOM 0 H HIS A 25 -10.088 3.954 -6.720 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.914 5.865 -4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.501 4.355 -3.504 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.979 4.847 -5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.454 1.893 -4.981 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.277 0.254 -5.786 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.730 -0.215 -5.648 1.00 0.00 H new ATOM 362 N VAL A 26 -7.805 5.053 -3.573 1.00 0.00 N ATOM 363 CA VAL A 26 -6.749 4.666 -2.654 1.00 0.00 C ATOM 364 C VAL A 26 -6.788 5.578 -1.426 1.00 0.00 C ATOM 365 O VAL A 26 -6.622 6.791 -1.544 1.00 0.00 O ATOM 366 CB VAL A 26 -5.397 4.686 -3.371 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.353 3.639 -4.486 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.087 6.082 -3.916 1.00 0.00 C ATOM 0 H VAL A 26 -7.690 5.977 -3.990 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.902 3.645 -2.306 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.627 4.432 -2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.382 3.674 -4.980 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.508 2.648 -4.060 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.137 3.849 -5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.121 6.069 -4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.862 6.377 -4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.057 6.796 -3.093 1.00 0.00 H new ATOM 378 N THR A 27 -7.008 4.959 -0.275 1.00 0.00 N ATOM 379 CA THR A 27 -7.070 5.700 0.973 1.00 0.00 C ATOM 380 C THR A 27 -6.318 4.952 2.075 1.00 0.00 C ATOM 381 O THR A 27 -5.876 3.822 1.874 1.00 0.00 O ATOM 382 CB THR A 27 -8.544 5.946 1.303 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.938 4.781 2.024 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.433 5.932 0.058 1.00 0.00 C ATOM 0 H THR A 27 -7.145 3.953 -0.181 1.00 0.00 H new ATOM 0 HA THR A 27 -6.575 6.667 0.884 1.00 0.00 H new ATOM 0 HB THR A 27 -8.647 6.905 1.812 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.745 4.976 2.544 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.468 6.111 0.348 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.108 6.713 -0.630 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.357 4.962 -0.433 1.00 0.00 H new ATOM 392 N PRO A 28 -6.190 5.631 3.247 1.00 0.00 N ATOM 393 CA PRO A 28 -5.498 5.044 4.381 1.00 0.00 C ATOM 394 C PRO A 28 -6.360 3.974 5.055 1.00 0.00 C ATOM 395 O PRO A 28 -6.349 3.842 6.278 1.00 0.00 O ATOM 396 CB PRO A 28 -5.181 6.214 5.297 1.00 0.00 C ATOM 397 CG PRO A 28 -6.108 7.341 4.872 1.00 0.00 C ATOM 398 CD PRO A 28 -6.700 6.972 3.521 1.00 0.00 C ATOM 0 HA PRO A 28 -4.585 4.522 4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.344 5.947 6.341 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.137 6.511 5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.898 7.484 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.561 8.281 4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.790 6.983 3.550 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.394 7.678 2.749 1.00 0.00 H new ATOM 406 N LYS A 29 -7.087 3.238 4.227 1.00 0.00 N ATOM 407 CA LYS A 29 -7.953 2.184 4.728 1.00 0.00 C ATOM 408 C LYS A 29 -8.556 1.421 3.546 1.00 0.00 C ATOM 409 O LYS A 29 -8.672 0.197 3.587 1.00 0.00 O ATOM 410 CB LYS A 29 -8.998 2.759 5.686 1.00 0.00 C ATOM 411 CG LYS A 29 -9.481 1.694 6.674 1.00 0.00 C ATOM 412 CD LYS A 29 -10.941 1.321 6.408 1.00 0.00 C ATOM 413 CE LYS A 29 -11.404 0.211 7.354 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.342 -1.104 6.678 1.00 0.00 N ATOM 0 H LYS A 29 -7.094 3.351 3.213 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.379 1.465 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.572 3.600 6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.845 3.144 5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.854 0.806 6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.377 2.065 7.694 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.574 2.200 6.535 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.054 0.994 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.776 0.199 8.245 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.423 0.409 7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.659 -1.847 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.960 -1.094 5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.363 -1.297 6.384 1.00 0.00 H new ATOM 428 N GLU A 30 -8.924 2.176 2.522 1.00 0.00 N ATOM 429 CA GLU A 30 -9.513 1.587 1.331 1.00 0.00 C ATOM 430 C GLU A 30 -8.427 0.943 0.466 1.00 0.00 C ATOM 431 O GLU A 30 -8.647 -0.109 -0.132 1.00 0.00 O ATOM 432 CB GLU A 30 -10.302 2.629 0.536 1.00 0.00 C ATOM 433 CG GLU A 30 -11.654 2.069 0.090 1.00 0.00 C ATOM 434 CD GLU A 30 -12.672 3.193 -0.114 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.670 3.766 -1.224 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.430 3.453 0.846 1.00 0.00 O ATOM 0 H GLU A 30 -8.826 3.191 2.492 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.212 0.810 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.456 3.518 1.148 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.727 2.938 -0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.532 1.511 -0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.026 1.368 0.837 1.00 0.00 H new ATOM 443 N CYS A 31 -7.279 1.603 0.426 1.00 0.00 N ATOM 444 CA CYS A 31 -6.159 1.109 -0.357 1.00 0.00 C ATOM 445 C CYS A 31 -5.540 -0.077 0.386 1.00 0.00 C ATOM 446 O CYS A 31 -4.955 -0.965 -0.233 1.00 0.00 O ATOM 447 CB CYS A 31 -5.131 2.209 -0.632 1.00 0.00 C ATOM 448 SG CYS A 31 -3.432 1.610 -0.951 1.00 0.00 S ATOM 0 H CYS A 31 -7.100 2.476 0.923 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.512 0.781 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.463 2.791 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.108 2.887 0.221 1.00 0.00 H new ATOM 453 N ASN A 32 -5.689 -0.053 1.702 1.00 0.00 N ATOM 454 CA ASN A 32 -5.152 -1.115 2.536 1.00 0.00 C ATOM 455 C ASN A 32 -6.240 -2.162 2.783 1.00 0.00 C ATOM 456 O ASN A 32 -5.997 -3.169 3.447 1.00 0.00 O ATOM 457 CB ASN A 32 -4.700 -0.574 3.894 1.00 0.00 C ATOM 458 CG ASN A 32 -5.490 -1.220 5.033 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.973 -1.995 5.821 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.770 -0.859 5.076 1.00 0.00 N ATOM 0 H ASN A 32 -6.174 0.685 2.212 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.297 -1.551 2.019 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.636 -0.767 4.030 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.834 0.507 3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.382 -1.236 5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.139 -0.206 4.385 1.00 0.00 H new ATOM 467 N ASN A 33 -7.416 -1.889 2.237 1.00 0.00 N ATOM 468 CA ASN A 33 -8.541 -2.795 2.390 1.00 0.00 C ATOM 469 C ASN A 33 -8.609 -3.725 1.177 1.00 0.00 C ATOM 470 O ASN A 33 -8.799 -4.932 1.326 1.00 0.00 O ATOM 471 CB ASN A 33 -9.861 -2.025 2.470 1.00 0.00 C ATOM 472 CG ASN A 33 -11.054 -2.961 2.269 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.985 -4.157 2.502 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.150 -2.352 1.824 1.00 0.00 N ATOM 0 H ASN A 33 -7.614 -1.053 1.688 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.397 -3.360 3.311 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.940 -1.532 3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.876 -1.242 1.711 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.000 -2.890 1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.140 -1.347 1.649 1.00 0.00 H new ATOM 481 N ARG A 34 -8.452 -3.130 0.005 1.00 0.00 N ATOM 482 CA ARG A 34 -8.493 -3.890 -1.233 1.00 0.00 C ATOM 483 C ARG A 34 -7.484 -5.039 -1.184 1.00 0.00 C ATOM 484 O ARG A 34 -7.734 -6.114 -1.727 1.00 0.00 O ATOM 485 CB ARG A 34 -8.184 -2.999 -2.438 1.00 0.00 C ATOM 486 CG ARG A 34 -8.922 -3.489 -3.685 1.00 0.00 C ATOM 487 CD ARG A 34 -8.968 -5.018 -3.731 1.00 0.00 C ATOM 488 NE ARG A 34 -9.705 -5.467 -4.933 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.725 -6.732 -5.372 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.049 -7.682 -4.711 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.422 -7.048 -6.473 1.00 0.00 N ATOM 0 H ARG A 34 -8.296 -2.129 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.501 -4.291 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.475 -1.972 -2.219 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.110 -2.994 -2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.937 -3.091 -3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.425 -3.110 -4.578 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.955 -5.420 -3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.452 -5.403 -2.833 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.231 -4.770 -5.460 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.519 -7.442 -3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.064 -8.645 -5.046 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.937 -6.325 -6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.438 -8.011 -6.808 1.00 0.00 H new ATOM 505 N GLY A 35 -6.363 -4.772 -0.529 1.00 0.00 N ATOM 506 CA GLY A 35 -5.315 -5.769 -0.403 1.00 0.00 C ATOM 507 C GLY A 35 -3.976 -5.225 -0.906 1.00 0.00 C ATOM 508 O GLY A 35 -3.480 -5.654 -1.947 1.00 0.00 O ATOM 0 H GLY A 35 -6.159 -3.879 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.220 -6.072 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.586 -6.660 -0.970 1.00 0.00 H new ATOM 512 N CYS A 36 -3.430 -4.289 -0.144 1.00 0.00 N ATOM 513 CA CYS A 36 -2.159 -3.682 -0.500 1.00 0.00 C ATOM 514 C CYS A 36 -1.767 -2.704 0.609 1.00 0.00 C ATOM 515 O CYS A 36 -2.224 -2.830 1.744 1.00 0.00 O ATOM 516 CB CYS A 36 -2.222 -2.999 -1.868 1.00 0.00 C ATOM 517 SG CYS A 36 -0.962 -3.566 -3.068 1.00 0.00 S ATOM 0 H CYS A 36 -3.845 -3.936 0.719 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.395 -4.455 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.211 -3.164 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.111 -1.924 -1.727 1.00 0.00 H new ATOM 522 N CYS A 37 -0.924 -1.750 0.242 1.00 0.00 N ATOM 523 CA CYS A 37 -0.464 -0.751 1.192 1.00 0.00 C ATOM 524 C CYS A 37 -0.828 0.632 0.647 1.00 0.00 C ATOM 525 O CYS A 37 -0.851 0.840 -0.565 1.00 0.00 O ATOM 526 CB CYS A 37 1.035 -0.879 1.468 1.00 0.00 C ATOM 527 SG CYS A 37 1.474 -2.085 2.773 1.00 0.00 S ATOM 0 H CYS A 37 -0.547 -1.648 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.957 -0.904 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.537 -1.166 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.423 0.099 1.751 1.00 0.00 H new ATOM 532 N PHE A 38 -1.103 1.543 1.570 1.00 0.00 N ATOM 533 CA PHE A 38 -1.464 2.900 1.198 1.00 0.00 C ATOM 534 C PHE A 38 -0.429 3.903 1.711 1.00 0.00 C ATOM 535 O PHE A 38 0.485 3.536 2.447 1.00 0.00 O ATOM 536 CB PHE A 38 -2.815 3.199 1.852 1.00 0.00 C ATOM 537 CG PHE A 38 -3.260 4.657 1.722 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.861 5.086 0.580 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.055 5.524 2.749 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.274 6.439 0.459 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.468 6.878 2.629 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.068 7.306 1.487 1.00 0.00 C ATOM 0 H PHE A 38 -1.083 1.367 2.575 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.509 2.989 0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.574 2.557 1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.761 2.939 2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.024 4.397 -0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.578 5.183 3.656 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.751 6.780 -0.448 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.305 7.567 3.445 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.382 8.335 1.396 1.00 0.00 H new ATOM 552 N ASP A 39 -0.608 5.151 1.302 1.00 0.00 N ATOM 553 CA ASP A 39 0.299 6.210 1.712 1.00 0.00 C ATOM 554 C ASP A 39 -0.174 7.538 1.118 1.00 0.00 C ATOM 555 O ASP A 39 -0.744 7.567 0.028 1.00 0.00 O ATOM 556 CB ASP A 39 1.719 5.945 1.207 1.00 0.00 C ATOM 557 CG ASP A 39 2.696 7.107 1.387 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.171 7.278 2.531 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.947 7.800 0.377 1.00 0.00 O ATOM 0 H ASP A 39 -1.367 5.452 0.691 1.00 0.00 H new ATOM 0 HA ASP A 39 0.305 6.247 2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.116 5.072 1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.670 5.691 0.148 1.00 0.00 H new ATOM 564 N SER A 40 0.081 8.606 1.860 1.00 0.00 N ATOM 565 CA SER A 40 -0.311 9.934 1.420 1.00 0.00 C ATOM 566 C SER A 40 0.804 10.936 1.724 1.00 0.00 C ATOM 567 O SER A 40 0.588 12.146 1.668 1.00 0.00 O ATOM 568 CB SER A 40 -1.616 10.372 2.088 1.00 0.00 C ATOM 569 OG SER A 40 -1.454 10.586 3.488 1.00 0.00 O ATOM 0 H SER A 40 0.554 8.578 2.763 1.00 0.00 H new ATOM 0 HA SER A 40 -0.478 9.903 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.973 11.290 1.620 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.380 9.612 1.923 1.00 0.00 H new ATOM 0 HG SER A 40 -2.309 10.866 3.877 1.00 0.00 H new ATOM 575 N ARG A 41 1.972 10.396 2.039 1.00 0.00 N ATOM 576 CA ARG A 41 3.121 11.228 2.352 1.00 0.00 C ATOM 577 C ARG A 41 3.468 12.124 1.161 1.00 0.00 C ATOM 578 O ARG A 41 3.641 13.332 1.318 1.00 0.00 O ATOM 579 CB ARG A 41 4.339 10.374 2.711 1.00 0.00 C ATOM 580 CG ARG A 41 5.213 11.075 3.753 1.00 0.00 C ATOM 581 CD ARG A 41 6.680 10.666 3.602 1.00 0.00 C ATOM 582 NE ARG A 41 7.560 11.751 4.091 1.00 0.00 N ATOM 583 CZ ARG A 41 7.759 12.906 3.441 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.142 13.134 2.274 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.576 13.834 3.959 1.00 0.00 N ATOM 0 H ARG A 41 2.147 9.392 2.084 1.00 0.00 H new ATOM 0 HA ARG A 41 2.859 11.845 3.211 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.010 9.409 3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.925 10.175 1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.120 12.155 3.644 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.863 10.825 4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.871 9.751 4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.901 10.451 2.556 1.00 0.00 H new ATOM 0 HE ARG A 41 8.045 11.611 4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.520 12.428 1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.294 14.013 1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.046 13.661 4.848 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.728 14.713 3.465 1.00 0.00 H new ATOM 599 N ILE A 42 3.560 11.497 -0.002 1.00 0.00 N ATOM 600 CA ILE A 42 3.884 12.222 -1.219 1.00 0.00 C ATOM 601 C ILE A 42 3.067 11.650 -2.380 1.00 0.00 C ATOM 602 O ILE A 42 2.966 10.434 -2.533 1.00 0.00 O ATOM 603 CB ILE A 42 5.394 12.210 -1.465 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.059 11.042 -0.733 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.021 13.554 -1.090 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.533 9.701 -1.248 1.00 0.00 C ATOM 0 H ILE A 42 3.416 10.495 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 42 3.609 13.272 -1.121 1.00 0.00 H new ATOM 0 HB ILE A 42 5.566 12.061 -2.531 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.139 11.090 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.870 11.124 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.095 13.519 -1.274 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.575 14.345 -1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.841 13.758 -0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.022 8.888 -0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.456 9.646 -1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.745 9.612 -2.313 1.00 0.00 H new ATOM 618 N PRO A 43 2.491 12.579 -3.190 1.00 0.00 N ATOM 619 CA PRO A 43 1.687 12.181 -4.332 1.00 0.00 C ATOM 620 C PRO A 43 2.570 11.681 -5.477 1.00 0.00 C ATOM 621 O PRO A 43 2.208 10.738 -6.179 1.00 0.00 O ATOM 622 CB PRO A 43 0.883 13.418 -4.698 1.00 0.00 C ATOM 623 CG PRO A 43 1.603 14.589 -4.049 1.00 0.00 C ATOM 624 CD PRO A 43 2.590 14.028 -3.039 1.00 0.00 C ATOM 0 HA PRO A 43 1.025 11.344 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.829 13.543 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.142 13.340 -4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.123 15.182 -4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.890 15.251 -3.558 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.603 14.379 -3.238 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.339 14.339 -2.025 1.00 0.00 H new ATOM 632 N GLY A 44 3.712 12.335 -5.630 1.00 0.00 N ATOM 633 CA GLY A 44 4.650 11.969 -6.677 1.00 0.00 C ATOM 634 C GLY A 44 4.729 10.449 -6.836 1.00 0.00 C ATOM 635 O GLY A 44 4.680 9.935 -7.952 1.00 0.00 O ATOM 0 H GLY A 44 4.009 13.117 -5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.343 12.421 -7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.637 12.365 -6.440 1.00 0.00 H new ATOM 639 N VAL A 45 4.849 9.773 -5.703 1.00 0.00 N ATOM 640 CA VAL A 45 4.935 8.323 -5.702 1.00 0.00 C ATOM 641 C VAL A 45 3.523 7.733 -5.690 1.00 0.00 C ATOM 642 O VAL A 45 2.546 8.456 -5.506 1.00 0.00 O ATOM 643 CB VAL A 45 5.791 7.850 -4.526 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.878 8.873 -4.192 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.923 7.553 -3.301 1.00 0.00 C ATOM 0 H VAL A 45 4.889 10.203 -4.779 1.00 0.00 H new ATOM 0 HA VAL A 45 5.428 7.969 -6.608 1.00 0.00 H new ATOM 0 HB VAL A 45 6.283 6.923 -4.821 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.472 8.512 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.523 9.014 -5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.414 9.823 -3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.556 7.219 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.391 8.457 -3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.203 6.772 -3.546 1.00 0.00 H new ATOM 655 N PRO A 46 3.460 6.389 -5.893 1.00 0.00 N ATOM 656 CA PRO A 46 2.184 5.694 -5.907 1.00 0.00 C ATOM 657 C PRO A 46 1.628 5.541 -4.490 1.00 0.00 C ATOM 658 O PRO A 46 1.946 4.577 -3.795 1.00 0.00 O ATOM 659 CB PRO A 46 2.470 4.361 -6.580 1.00 0.00 C ATOM 660 CG PRO A 46 3.976 4.168 -6.499 1.00 0.00 C ATOM 661 CD PRO A 46 4.597 5.500 -6.114 1.00 0.00 C ATOM 0 HA PRO A 46 1.412 6.241 -6.449 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.945 3.549 -6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.132 4.366 -7.616 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.224 3.404 -5.762 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.369 3.826 -7.457 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.208 5.407 -5.216 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.247 5.877 -6.904 1.00 0.00 H new ATOM 669 N TRP A 47 0.806 6.506 -4.104 1.00 0.00 N ATOM 670 CA TRP A 47 0.202 6.490 -2.782 1.00 0.00 C ATOM 671 C TRP A 47 -0.022 5.031 -2.382 1.00 0.00 C ATOM 672 O TRP A 47 0.429 4.597 -1.323 1.00 0.00 O ATOM 673 CB TRP A 47 -1.082 7.321 -2.757 1.00 0.00 C ATOM 674 CG TRP A 47 -0.866 8.789 -2.381 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.225 9.540 -2.584 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.814 9.657 -1.726 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.050 10.824 -2.109 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.230 10.897 -1.570 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.123 9.403 -1.279 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.879 11.981 -0.967 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.759 10.496 -0.678 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.184 11.751 -0.514 1.00 0.00 C ATOM 0 H TRP A 47 0.544 7.304 -4.683 1.00 0.00 H new ATOM 0 HA TRP A 47 0.863 6.953 -2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.553 7.274 -3.739 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.778 6.874 -2.048 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.128 9.185 -3.059 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.734 11.580 -2.146 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.600 8.441 -1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.399 12.942 -0.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.767 10.354 -0.317 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.741 12.545 -0.039 1.00 0.00 H new ATOM 693 N CYS A 48 -0.720 4.313 -3.250 1.00 0.00 N ATOM 694 CA CYS A 48 -1.010 2.911 -3.001 1.00 0.00 C ATOM 695 C CYS A 48 0.074 2.069 -3.676 1.00 0.00 C ATOM 696 O CYS A 48 0.143 2.007 -4.903 1.00 0.00 O ATOM 697 CB CYS A 48 -2.412 2.529 -3.481 1.00 0.00 C ATOM 698 SG CYS A 48 -3.092 1.005 -2.729 1.00 0.00 S ATOM 0 H CYS A 48 -1.093 4.676 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.001 2.720 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.091 3.355 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.389 2.404 -4.564 1.00 0.00 H new ATOM 703 N PHE A 49 0.894 1.440 -2.846 1.00 0.00 N ATOM 704 CA PHE A 49 1.971 0.604 -3.348 1.00 0.00 C ATOM 705 C PHE A 49 1.971 -0.761 -2.658 1.00 0.00 C ATOM 706 O PHE A 49 1.318 -0.943 -1.632 1.00 0.00 O ATOM 707 CB PHE A 49 3.282 1.325 -3.028 1.00 0.00 C ATOM 708 CG PHE A 49 3.359 1.874 -1.602 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.489 1.021 -0.550 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.296 3.215 -1.385 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.560 1.530 0.773 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.367 3.725 -0.062 1.00 0.00 C ATOM 713 CZ PHE A 49 3.498 2.872 0.989 1.00 0.00 C ATOM 0 H PHE A 49 0.834 1.493 -1.829 1.00 0.00 H new ATOM 0 HA PHE A 49 1.848 0.440 -4.419 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.112 0.636 -3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.413 2.148 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.538 -0.044 -0.722 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.192 3.892 -2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.663 0.853 1.608 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.317 4.790 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.553 3.260 1.995 1.00 0.00 H new ATOM 723 N LYS A 50 2.713 -1.687 -3.249 1.00 0.00 N ATOM 724 CA LYS A 50 2.807 -3.031 -2.705 1.00 0.00 C ATOM 725 C LYS A 50 3.551 -2.984 -1.369 1.00 0.00 C ATOM 726 O LYS A 50 4.199 -1.989 -1.050 1.00 0.00 O ATOM 727 CB LYS A 50 3.437 -3.980 -3.726 1.00 0.00 C ATOM 728 CG LYS A 50 2.471 -4.264 -4.879 1.00 0.00 C ATOM 729 CD LYS A 50 2.612 -5.707 -5.368 1.00 0.00 C ATOM 730 CE LYS A 50 2.796 -5.755 -6.887 1.00 0.00 C ATOM 731 NZ LYS A 50 1.847 -6.715 -7.493 1.00 0.00 N ATOM 0 H LYS A 50 3.255 -1.532 -4.099 1.00 0.00 H new ATOM 0 HA LYS A 50 1.813 -3.431 -2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.356 -3.542 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.711 -4.915 -3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.447 -4.085 -4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.668 -3.576 -5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.465 -6.179 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.727 -6.278 -5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.639 -4.763 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.819 -6.045 -7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.985 -6.736 -8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.016 -7.664 -7.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.872 -6.421 -7.280 1.00 0.00 H new ATOM 745 N PRO A 51 3.429 -4.102 -0.603 1.00 0.00 N ATOM 746 CA PRO A 51 4.082 -4.197 0.691 1.00 0.00 C ATOM 747 C PRO A 51 5.586 -4.429 0.531 1.00 0.00 C ATOM 748 O PRO A 51 6.004 -5.408 -0.085 1.00 0.00 O ATOM 749 CB PRO A 51 3.377 -5.340 1.404 1.00 0.00 C ATOM 750 CG PRO A 51 2.678 -6.140 0.317 1.00 0.00 C ATOM 751 CD PRO A 51 2.669 -5.300 -0.949 1.00 0.00 C ATOM 0 HA PRO A 51 4.005 -3.276 1.269 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.090 -5.960 1.948 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.660 -4.963 2.134 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.196 -7.084 0.145 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.660 -6.386 0.619 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.128 -5.833 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.652 -5.050 -1.252 1.00 0.00 H new ATOM 759 N LEU A 52 6.357 -3.512 1.096 1.00 0.00 N ATOM 760 CA LEU A 52 7.805 -3.604 1.023 1.00 0.00 C ATOM 761 C LEU A 52 8.222 -5.075 1.074 1.00 0.00 C ATOM 762 O LEU A 52 7.802 -5.812 1.965 1.00 0.00 O ATOM 763 CB LEU A 52 8.452 -2.744 2.111 1.00 0.00 C ATOM 764 CG LEU A 52 9.950 -2.959 2.334 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.532 -1.870 3.237 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.228 -4.363 2.876 1.00 0.00 C ATOM 0 H LEU A 52 6.006 -2.702 1.606 1.00 0.00 H new ATOM 0 HA LEU A 52 8.164 -3.203 0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.289 -1.695 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.934 -2.933 3.051 1.00 0.00 H new ATOM 0 HG LEU A 52 10.453 -2.881 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.598 -2.047 3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.385 -0.895 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.029 -1.891 4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.300 -4.490 3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.711 -4.495 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.871 -5.106 2.163 1.00 0.00 H new ATOM 778 N GLN A 53 9.041 -5.459 0.106 1.00 0.00 N ATOM 779 CA GLN A 53 9.519 -6.829 0.029 1.00 0.00 C ATOM 780 C GLN A 53 10.340 -7.175 1.273 1.00 0.00 C ATOM 781 O GLN A 53 11.569 -7.188 1.225 1.00 0.00 O ATOM 782 CB GLN A 53 10.334 -7.055 -1.246 1.00 0.00 C ATOM 783 CG GLN A 53 11.407 -5.976 -1.410 1.00 0.00 C ATOM 784 CD GLN A 53 10.983 -4.934 -2.448 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.737 -5.237 -3.604 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.913 -3.694 -1.972 1.00 0.00 N ATOM 0 H GLN A 53 9.386 -4.845 -0.632 1.00 0.00 H new ATOM 0 HA GLN A 53 8.655 -7.493 -0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.804 -8.038 -1.212 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.671 -7.048 -2.111 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.586 -5.488 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.347 -6.436 -1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.133 -3.510 -0.993 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.640 -2.927 -2.586 1.00 0.00 H new