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 Single : A 10 GLN : amide:sc= -2.43! C(o=-2.4!,f=-4.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -155:sc= -1.27 USER MOD Single : A 25 HIS : no HD1:sc= -10.7! C(o=-11!,f=-8.9!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.652! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -9.32! C(o=-9.3!,f=-9.5!) USER MOD Single : A 33 ASN : amide:sc= -0.964 K(o=-0.96,f=-2!) 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= -2.73! K(o=-2.7!,f=-0.0099) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.359 -2.854 6.827 1.00 0.00 N ATOM 130 CA GLN A 10 5.019 -3.413 5.530 1.00 0.00 C ATOM 131 C GLN A 10 4.862 -2.296 4.496 1.00 0.00 C ATOM 132 O GLN A 10 5.172 -2.486 3.320 1.00 0.00 O ATOM 133 CB GLN A 10 3.750 -4.263 5.615 1.00 0.00 C ATOM 134 CG GLN A 10 3.836 -5.472 4.681 1.00 0.00 C ATOM 135 CD GLN A 10 2.442 -5.999 4.337 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.452 -5.286 4.377 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.418 -7.285 3.998 1.00 0.00 N ATOM 0 HA GLN A 10 5.833 -4.065 5.212 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.603 -4.601 6.641 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.883 -3.656 5.352 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.359 -5.193 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.420 -6.261 5.154 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.283 -7.825 3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.534 -7.731 3.751 1.00 0.00 H new ATOM 146 N CYS A 11 4.381 -1.156 4.970 1.00 0.00 N ATOM 147 CA CYS A 11 4.180 -0.009 4.101 1.00 0.00 C ATOM 148 C CYS A 11 5.143 1.097 4.535 1.00 0.00 C ATOM 149 O CYS A 11 4.746 2.254 4.668 1.00 0.00 O ATOM 150 CB CYS A 11 2.724 0.463 4.116 1.00 0.00 C ATOM 151 SG CYS A 11 1.495 -0.850 4.456 1.00 0.00 S ATOM 0 H CYS A 11 4.125 -1.002 5.945 1.00 0.00 H new ATOM 0 HA CYS A 11 4.392 -0.289 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.618 1.244 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.494 0.916 3.152 1.00 0.00 H new ATOM 156 N ALA A 12 6.391 0.703 4.744 1.00 0.00 N ATOM 157 CA ALA A 12 7.414 1.648 5.160 1.00 0.00 C ATOM 158 C ALA A 12 8.485 1.745 4.072 1.00 0.00 C ATOM 159 O ALA A 12 9.669 1.550 4.343 1.00 0.00 O ATOM 160 CB ALA A 12 7.990 1.214 6.510 1.00 0.00 C ATOM 0 H ALA A 12 6.717 -0.257 4.633 1.00 0.00 H new ATOM 0 HA ALA A 12 6.988 2.643 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.757 1.922 6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.194 1.189 7.254 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.429 0.221 6.416 1.00 0.00 H new ATOM 166 N VAL A 13 8.031 2.046 2.865 1.00 0.00 N ATOM 167 CA VAL A 13 8.936 2.171 1.735 1.00 0.00 C ATOM 168 C VAL A 13 9.385 3.628 1.605 1.00 0.00 C ATOM 169 O VAL A 13 8.658 4.542 1.992 1.00 0.00 O ATOM 170 CB VAL A 13 8.267 1.637 0.467 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.262 0.850 -0.388 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.043 0.785 0.810 1.00 0.00 C ATOM 0 H VAL A 13 7.048 2.207 2.644 1.00 0.00 H new ATOM 0 HA VAL A 13 9.830 1.568 1.894 1.00 0.00 H new ATOM 0 HB VAL A 13 7.926 2.492 -0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.761 0.482 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.088 1.500 -0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.647 0.007 0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.586 0.418 -0.109 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.349 -0.061 1.426 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.320 1.390 1.358 1.00 0.00 H new ATOM 182 N PRO A 14 10.612 3.804 1.046 1.00 0.00 N ATOM 183 CA PRO A 14 11.166 5.134 0.861 1.00 0.00 C ATOM 184 C PRO A 14 10.491 5.852 -0.310 1.00 0.00 C ATOM 185 O PRO A 14 10.849 6.981 -0.640 1.00 0.00 O ATOM 186 CB PRO A 14 12.654 4.913 0.644 1.00 0.00 C ATOM 187 CG PRO A 14 12.806 3.452 0.253 1.00 0.00 C ATOM 188 CD PRO A 14 11.500 2.745 0.576 1.00 0.00 C ATOM 0 HA PRO A 14 10.994 5.784 1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.036 5.568 -0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.218 5.136 1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.036 3.363 -0.809 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.632 2.995 0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.091 2.247 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.642 1.980 1.339 1.00 0.00 H new ATOM 196 N ALA A 15 9.526 5.166 -0.905 1.00 0.00 N ATOM 197 CA ALA A 15 8.798 5.724 -2.032 1.00 0.00 C ATOM 198 C ALA A 15 9.550 5.408 -3.327 1.00 0.00 C ATOM 199 O ALA A 15 8.944 5.312 -4.393 1.00 0.00 O ATOM 200 CB ALA A 15 8.605 7.227 -1.822 1.00 0.00 C ATOM 0 H ALA A 15 9.232 4.230 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 15 7.807 5.276 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.059 7.645 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.040 7.397 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.578 7.711 -1.743 1.00 0.00 H new ATOM 206 N LYS A 16 10.859 5.255 -3.191 1.00 0.00 N ATOM 207 CA LYS A 16 11.700 4.951 -4.336 1.00 0.00 C ATOM 208 C LYS A 16 11.759 3.435 -4.533 1.00 0.00 C ATOM 209 O LYS A 16 12.509 2.944 -5.375 1.00 0.00 O ATOM 210 CB LYS A 16 13.074 5.606 -4.181 1.00 0.00 C ATOM 211 CG LYS A 16 13.825 5.024 -2.981 1.00 0.00 C ATOM 212 CD LYS A 16 14.783 3.915 -3.420 1.00 0.00 C ATOM 213 CE LYS A 16 16.075 4.501 -3.994 1.00 0.00 C ATOM 214 NZ LYS A 16 17.254 3.804 -3.434 1.00 0.00 N ATOM 0 H LYS A 16 11.358 5.336 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 16 11.272 5.374 -5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.658 5.454 -5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.956 6.682 -4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.383 5.814 -2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.112 4.628 -2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.017 3.274 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.300 3.288 -4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.072 4.408 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.132 5.565 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.122 4.214 -3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.264 3.914 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.206 2.793 -3.674 1.00 0.00 H new ATOM 228 N ASP A 17 10.959 2.736 -3.741 1.00 0.00 N ATOM 229 CA ASP A 17 10.912 1.286 -3.817 1.00 0.00 C ATOM 230 C ASP A 17 9.454 0.833 -3.923 1.00 0.00 C ATOM 231 O ASP A 17 9.136 -0.319 -3.631 1.00 0.00 O ATOM 232 CB ASP A 17 11.515 0.649 -2.564 1.00 0.00 C ATOM 233 CG ASP A 17 12.712 -0.269 -2.818 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.057 -0.436 -4.008 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.256 -0.784 -1.816 1.00 0.00 O ATOM 0 H ASP A 17 10.338 3.147 -3.044 1.00 0.00 H new ATOM 0 HA ASP A 17 11.485 0.975 -4.691 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.823 1.443 -1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.739 0.077 -2.056 1.00 0.00 H new ATOM 240 N ARG A 18 8.608 1.762 -4.343 1.00 0.00 N ATOM 241 CA ARG A 18 7.192 1.472 -4.491 1.00 0.00 C ATOM 242 C ARG A 18 6.949 0.646 -5.755 1.00 0.00 C ATOM 243 O ARG A 18 7.569 0.889 -6.790 1.00 0.00 O ATOM 244 CB ARG A 18 6.371 2.761 -4.567 1.00 0.00 C ATOM 245 CG ARG A 18 6.851 3.779 -3.531 1.00 0.00 C ATOM 246 CD ARG A 18 6.168 3.550 -2.181 1.00 0.00 C ATOM 247 NE ARG A 18 5.772 4.847 -1.588 1.00 0.00 N ATOM 248 CZ ARG A 18 5.691 5.077 -0.270 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.977 4.099 0.600 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.322 6.285 0.177 1.00 0.00 N ATOM 0 H ARG A 18 8.876 2.716 -4.585 1.00 0.00 H new ATOM 0 HA ARG A 18 6.876 0.904 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.451 3.189 -5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.318 2.536 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.932 3.702 -3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.640 4.789 -3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.290 2.917 -2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.844 3.024 -1.507 1.00 0.00 H new ATOM 0 HE ARG A 18 5.547 5.614 -2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.257 3.179 0.259 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.915 4.274 1.603 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.103 7.029 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.260 6.461 1.180 1.00 0.00 H new ATOM 264 N VAL A 19 6.045 -0.315 -5.631 1.00 0.00 N ATOM 265 CA VAL A 19 5.713 -1.179 -6.751 1.00 0.00 C ATOM 266 C VAL A 19 4.414 -0.693 -7.397 1.00 0.00 C ATOM 267 O VAL A 19 3.961 -1.258 -8.391 1.00 0.00 O ATOM 268 CB VAL A 19 5.640 -2.635 -6.285 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.055 -3.532 -7.378 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.015 -3.138 -5.841 1.00 0.00 C ATOM 0 H VAL A 19 5.532 -0.514 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 19 6.492 -1.134 -7.512 1.00 0.00 H new ATOM 0 HB VAL A 19 4.973 -2.678 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.014 -4.561 -7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.049 -3.194 -7.626 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.685 -3.481 -8.266 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.935 -4.175 -5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.713 -3.073 -6.676 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.378 -2.525 -5.016 1.00 0.00 H new ATOM 280 N ASP A 20 3.851 0.351 -6.806 1.00 0.00 N ATOM 281 CA ASP A 20 2.613 0.920 -7.311 1.00 0.00 C ATOM 282 C ASP A 20 1.603 -0.203 -7.555 1.00 0.00 C ATOM 283 O ASP A 20 1.662 -0.884 -8.578 1.00 0.00 O ATOM 284 CB ASP A 20 2.843 1.647 -8.638 1.00 0.00 C ATOM 285 CG ASP A 20 1.575 1.935 -9.445 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.487 1.882 -8.831 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.722 2.202 -10.657 1.00 0.00 O ATOM 0 H ASP A 20 4.230 0.818 -5.982 1.00 0.00 H new ATOM 0 HA ASP A 20 2.240 1.629 -6.571 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.349 2.591 -8.435 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.518 1.049 -9.251 1.00 0.00 H new ATOM 292 N CYS A 21 0.700 -0.362 -6.599 1.00 0.00 N ATOM 293 CA CYS A 21 -0.321 -1.390 -6.698 1.00 0.00 C ATOM 294 C CYS A 21 -1.326 -0.968 -7.771 1.00 0.00 C ATOM 295 O CYS A 21 -2.031 -1.806 -8.331 1.00 0.00 O ATOM 296 CB CYS A 21 -0.999 -1.645 -5.350 1.00 0.00 C ATOM 297 SG CYS A 21 -1.341 -3.405 -4.984 1.00 0.00 S ATOM 0 H CYS A 21 0.654 0.204 -5.752 1.00 0.00 H new ATOM 0 HA CYS A 21 0.139 -2.336 -6.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.368 -1.240 -4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.939 -1.093 -5.322 1.00 0.00 H new ATOM 302 N GLY A 22 -1.361 0.332 -8.025 1.00 0.00 N ATOM 303 CA GLY A 22 -2.268 0.876 -9.022 1.00 0.00 C ATOM 304 C GLY A 22 -3.725 0.701 -8.590 1.00 0.00 C ATOM 305 O GLY A 22 -4.330 -0.340 -8.842 1.00 0.00 O ATOM 0 H GLY A 22 -0.776 1.025 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.055 1.934 -9.174 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.106 0.377 -9.977 1.00 0.00 H new ATOM 309 N TYR A 23 -4.247 1.735 -7.947 1.00 0.00 N ATOM 310 CA TYR A 23 -5.622 1.709 -7.478 1.00 0.00 C ATOM 311 C TYR A 23 -6.307 3.057 -7.710 1.00 0.00 C ATOM 312 O TYR A 23 -5.657 4.101 -7.676 1.00 0.00 O ATOM 313 CB TYR A 23 -5.549 1.439 -5.974 1.00 0.00 C ATOM 314 CG TYR A 23 -5.594 -0.045 -5.605 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.742 -0.778 -5.831 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.488 -0.651 -5.046 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.784 -2.175 -5.484 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.530 -2.048 -4.698 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.676 -2.741 -4.935 1.00 0.00 C ATOM 320 OH TYR A 23 -5.716 -4.060 -4.607 1.00 0.00 O ATOM 0 H TYR A 23 -3.742 2.597 -7.740 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.195 0.951 -8.012 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.629 1.873 -5.582 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.377 1.950 -5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.608 -0.304 -6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.590 -0.078 -4.869 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.675 -2.760 -5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.671 -2.534 -4.259 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.065 -4.240 -3.897 1.00 0.00 H new ATOM 330 N PRO A 24 -7.644 2.990 -7.947 1.00 0.00 N ATOM 331 CA PRO A 24 -8.424 4.193 -8.184 1.00 0.00 C ATOM 332 C PRO A 24 -8.658 4.960 -6.882 1.00 0.00 C ATOM 333 O PRO A 24 -8.014 5.978 -6.632 1.00 0.00 O ATOM 334 CB PRO A 24 -9.712 3.706 -8.827 1.00 0.00 C ATOM 335 CG PRO A 24 -9.806 2.224 -8.503 1.00 0.00 C ATOM 336 CD PRO A 24 -8.447 1.771 -7.995 1.00 0.00 C ATOM 0 HA PRO A 24 -7.914 4.904 -8.834 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.573 4.247 -8.434 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.697 3.870 -9.904 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.574 2.046 -7.750 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.091 1.657 -9.389 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.526 1.310 -7.011 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.003 1.030 -8.660 1.00 0.00 H new ATOM 344 N HIS A 25 -9.582 4.443 -6.086 1.00 0.00 N ATOM 345 CA HIS A 25 -9.910 5.067 -4.815 1.00 0.00 C ATOM 346 C HIS A 25 -8.983 4.526 -3.724 1.00 0.00 C ATOM 347 O HIS A 25 -9.340 3.591 -3.009 1.00 0.00 O ATOM 348 CB HIS A 25 -11.391 4.877 -4.482 1.00 0.00 C ATOM 349 CG HIS A 25 -11.773 3.449 -4.170 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.016 3.097 -3.674 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.063 2.291 -4.291 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.042 1.783 -3.506 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.831 1.285 -3.888 1.00 0.00 N ATOM 0 H HIS A 25 -10.114 3.599 -6.296 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.748 6.143 -4.881 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.644 5.505 -3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.990 5.227 -5.323 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.049 2.206 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.876 1.207 -3.132 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.560 0.302 -3.868 1.00 0.00 H new ATOM 362 N VAL A 26 -7.812 5.138 -3.631 1.00 0.00 N ATOM 363 CA VAL A 26 -6.831 4.730 -2.639 1.00 0.00 C ATOM 364 C VAL A 26 -6.968 5.615 -1.399 1.00 0.00 C ATOM 365 O VAL A 26 -7.078 6.835 -1.512 1.00 0.00 O ATOM 366 CB VAL A 26 -5.427 4.763 -3.246 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.278 3.705 -4.341 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.096 6.157 -3.783 1.00 0.00 C ATOM 0 H VAL A 26 -7.520 5.913 -4.226 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.010 3.702 -2.325 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.714 4.529 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.271 3.750 -4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.452 2.716 -3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.005 3.894 -5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.093 6.154 -4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.817 6.431 -4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.142 6.881 -2.969 1.00 0.00 H new ATOM 378 N THR A 27 -6.956 4.967 -0.243 1.00 0.00 N ATOM 379 CA THR A 27 -7.077 5.680 1.017 1.00 0.00 C ATOM 380 C THR A 27 -6.333 4.933 2.126 1.00 0.00 C ATOM 381 O THR A 27 -5.879 3.808 1.925 1.00 0.00 O ATOM 382 CB THR A 27 -8.566 5.876 1.308 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.959 4.659 1.938 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.411 5.926 0.033 1.00 0.00 C ATOM 0 H THR A 27 -6.864 3.955 -0.153 1.00 0.00 H new ATOM 0 HA THR A 27 -6.610 6.663 0.962 1.00 0.00 H new ATOM 0 HB THR A 27 -8.707 6.798 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.862 4.757 2.305 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.459 6.066 0.297 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.079 6.756 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.297 4.991 -0.516 1.00 0.00 H new ATOM 392 N PRO A 28 -6.229 5.607 3.302 1.00 0.00 N ATOM 393 CA PRO A 28 -5.549 5.020 4.444 1.00 0.00 C ATOM 394 C PRO A 28 -6.411 3.939 5.099 1.00 0.00 C ATOM 395 O PRO A 28 -6.442 3.823 6.323 1.00 0.00 O ATOM 396 CB PRO A 28 -5.254 6.188 5.371 1.00 0.00 C ATOM 397 CG PRO A 28 -6.185 7.309 4.937 1.00 0.00 C ATOM 398 CD PRO A 28 -6.755 6.942 3.576 1.00 0.00 C ATOM 0 HA PRO A 28 -4.628 4.508 4.167 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.430 5.915 6.412 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.211 6.494 5.294 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.987 7.442 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.645 8.254 4.882 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.845 6.943 3.590 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.445 7.654 2.812 1.00 0.00 H new ATOM 406 N LYS A 29 -7.089 3.175 4.255 1.00 0.00 N ATOM 407 CA LYS A 29 -7.949 2.108 4.737 1.00 0.00 C ATOM 408 C LYS A 29 -8.543 1.358 3.543 1.00 0.00 C ATOM 409 O LYS A 29 -8.607 0.130 3.546 1.00 0.00 O ATOM 410 CB LYS A 29 -9.001 2.661 5.701 1.00 0.00 C ATOM 411 CG LYS A 29 -9.459 1.586 6.688 1.00 0.00 C ATOM 412 CD LYS A 29 -10.797 0.982 6.258 1.00 0.00 C ATOM 413 CE LYS A 29 -11.930 1.451 7.173 1.00 0.00 C ATOM 414 NZ LYS A 29 -13.057 0.492 7.137 1.00 0.00 N ATOM 0 H LYS A 29 -7.060 3.274 3.240 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.371 1.385 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.589 3.509 6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.857 3.031 5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.705 0.801 6.752 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.554 2.018 7.684 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.015 1.267 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.733 -0.106 6.281 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.563 1.551 8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.274 2.437 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.817 0.826 7.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.418 0.417 6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.729 -0.441 7.458 1.00 0.00 H new ATOM 428 N GLU A 30 -8.962 2.129 2.550 1.00 0.00 N ATOM 429 CA GLU A 30 -9.548 1.554 1.352 1.00 0.00 C ATOM 430 C GLU A 30 -8.459 0.937 0.472 1.00 0.00 C ATOM 431 O GLU A 30 -8.667 -0.112 -0.136 1.00 0.00 O ATOM 432 CB GLU A 30 -10.352 2.600 0.577 1.00 0.00 C ATOM 433 CG GLU A 30 -10.949 2.000 -0.697 1.00 0.00 C ATOM 434 CD GLU A 30 -12.377 2.502 -0.922 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.510 3.691 -1.286 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.303 1.686 -0.726 1.00 0.00 O ATOM 0 H GLU A 30 -8.907 3.148 2.551 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.237 0.764 1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.150 2.991 1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.708 3.441 0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.328 2.263 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.949 0.912 -0.626 1.00 0.00 H new ATOM 443 N CYS A 31 -7.321 1.615 0.431 1.00 0.00 N ATOM 444 CA CYS A 31 -6.199 1.147 -0.365 1.00 0.00 C ATOM 445 C CYS A 31 -5.565 -0.045 0.354 1.00 0.00 C ATOM 446 O CYS A 31 -4.965 -0.911 -0.282 1.00 0.00 O ATOM 447 CB CYS A 31 -5.185 2.263 -0.624 1.00 0.00 C ATOM 448 SG CYS A 31 -3.480 1.688 -0.960 1.00 0.00 S ATOM 0 H CYS A 31 -7.152 2.485 0.936 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.552 0.832 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.527 2.856 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.166 2.926 0.241 1.00 0.00 H new ATOM 453 N ASN A 32 -5.718 -0.052 1.670 1.00 0.00 N ATOM 454 CA ASN A 32 -5.168 -1.124 2.482 1.00 0.00 C ATOM 455 C ASN A 32 -6.245 -2.184 2.718 1.00 0.00 C ATOM 456 O ASN A 32 -5.999 -3.186 3.387 1.00 0.00 O ATOM 457 CB ASN A 32 -4.711 -0.602 3.846 1.00 0.00 C ATOM 458 CG ASN A 32 -4.056 0.774 3.716 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.847 0.910 3.631 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.920 1.785 3.704 1.00 0.00 N ATOM 0 H ASN A 32 -6.215 0.668 2.194 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.314 -1.544 1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.565 -0.540 4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.005 -1.304 4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.582 2.744 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.921 1.602 3.779 1.00 0.00 H new ATOM 467 N ASN A 33 -7.417 -1.926 2.156 1.00 0.00 N ATOM 468 CA ASN A 33 -8.533 -2.846 2.297 1.00 0.00 C ATOM 469 C ASN A 33 -8.667 -3.679 1.021 1.00 0.00 C ATOM 470 O ASN A 33 -8.911 -4.883 1.083 1.00 0.00 O ATOM 471 CB ASN A 33 -9.846 -2.090 2.508 1.00 0.00 C ATOM 472 CG ASN A 33 -11.047 -3.030 2.379 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.931 -4.242 2.462 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.203 -2.406 2.171 1.00 0.00 N ATOM 0 H ASN A 33 -7.618 -1.093 1.602 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.339 -3.481 3.161 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.848 -1.625 3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.929 -1.286 1.776 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.063 -2.945 2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.230 -1.388 2.112 1.00 0.00 H new ATOM 481 N ARG A 34 -8.500 -3.004 -0.108 1.00 0.00 N ATOM 482 CA ARG A 34 -8.599 -3.667 -1.397 1.00 0.00 C ATOM 483 C ARG A 34 -7.590 -4.814 -1.483 1.00 0.00 C ATOM 484 O ARG A 34 -7.824 -5.799 -2.181 1.00 0.00 O ATOM 485 CB ARG A 34 -8.344 -2.685 -2.542 1.00 0.00 C ATOM 486 CG ARG A 34 -9.250 -2.987 -3.737 1.00 0.00 C ATOM 487 CD ARG A 34 -8.906 -4.343 -4.357 1.00 0.00 C ATOM 488 NE ARG A 34 -9.350 -4.382 -5.768 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.124 -5.409 -6.598 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.459 -6.488 -6.164 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.564 -5.357 -7.863 1.00 0.00 N ATOM 0 H ARG A 34 -8.297 -2.006 -0.156 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.611 -4.061 -1.490 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.519 -1.666 -2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.300 -2.743 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.292 -2.983 -3.418 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.143 -2.203 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.831 -4.516 -4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.387 -5.142 -3.794 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.860 -3.577 -6.131 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.125 -6.528 -5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.287 -7.270 -6.796 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.071 -4.536 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.392 -6.139 -8.495 1.00 0.00 H new ATOM 505 N GLY A 35 -6.490 -4.647 -0.764 1.00 0.00 N ATOM 506 CA GLY A 35 -5.444 -5.656 -0.751 1.00 0.00 C ATOM 507 C GLY A 35 -4.107 -5.065 -1.201 1.00 0.00 C ATOM 508 O GLY A 35 -3.672 -5.292 -2.329 1.00 0.00 O ATOM 0 H GLY A 35 -6.300 -3.828 -0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.344 -6.068 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.721 -6.480 -1.408 1.00 0.00 H new ATOM 512 N CYS A 36 -3.491 -4.319 -0.296 1.00 0.00 N ATOM 513 CA CYS A 36 -2.212 -3.694 -0.585 1.00 0.00 C ATOM 514 C CYS A 36 -1.883 -2.723 0.550 1.00 0.00 C ATOM 515 O CYS A 36 -2.414 -2.849 1.653 1.00 0.00 O ATOM 516 CB CYS A 36 -2.218 -2.998 -1.948 1.00 0.00 C ATOM 517 SG CYS A 36 -0.899 -3.543 -3.094 1.00 0.00 S ATOM 0 H CYS A 36 -3.854 -4.133 0.639 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.437 -4.458 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.185 -3.167 -2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.123 -1.923 -1.792 1.00 0.00 H new ATOM 522 N CYS A 37 -1.009 -1.776 0.242 1.00 0.00 N ATOM 523 CA CYS A 37 -0.603 -0.784 1.223 1.00 0.00 C ATOM 524 C CYS A 37 -0.941 0.603 0.672 1.00 0.00 C ATOM 525 O CYS A 37 -0.966 0.803 -0.541 1.00 0.00 O ATOM 526 CB CYS A 37 0.880 -0.912 1.577 1.00 0.00 C ATOM 527 SG CYS A 37 1.247 -2.082 2.935 1.00 0.00 S ATOM 0 H CYS A 37 -0.571 -1.675 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.146 -0.946 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.425 -1.227 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.260 0.072 1.852 1.00 0.00 H new ATOM 532 N PHE A 38 -1.194 1.524 1.590 1.00 0.00 N ATOM 533 CA PHE A 38 -1.529 2.886 1.211 1.00 0.00 C ATOM 534 C PHE A 38 -0.483 3.873 1.732 1.00 0.00 C ATOM 535 O PHE A 38 0.418 3.493 2.477 1.00 0.00 O ATOM 536 CB PHE A 38 -2.881 3.209 1.852 1.00 0.00 C ATOM 537 CG PHE A 38 -3.309 4.669 1.699 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.885 5.091 0.541 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.115 5.546 2.720 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.283 6.447 0.399 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.512 6.902 2.578 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.088 7.323 1.420 1.00 0.00 C ATOM 0 H PHE A 38 -1.174 1.354 2.595 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.562 2.972 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.644 2.569 1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.836 2.963 2.913 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.040 4.395 -0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.659 5.211 3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.741 6.782 -0.520 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.357 7.598 3.389 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.391 8.354 1.312 1.00 0.00 H new ATOM 552 N ASP A 39 -0.637 5.122 1.318 1.00 0.00 N ATOM 553 CA ASP A 39 0.284 6.167 1.732 1.00 0.00 C ATOM 554 C ASP A 39 -0.142 7.495 1.102 1.00 0.00 C ATOM 555 O ASP A 39 -0.619 7.524 -0.031 1.00 0.00 O ATOM 556 CB ASP A 39 1.710 5.860 1.271 1.00 0.00 C ATOM 557 CG ASP A 39 2.732 6.963 1.552 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.255 6.976 2.687 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.967 7.768 0.625 1.00 0.00 O ATOM 0 H ASP A 39 -1.386 5.434 0.700 1.00 0.00 H new ATOM 0 HA ASP A 39 0.262 6.224 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.044 4.944 1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.695 5.664 0.199 1.00 0.00 H new ATOM 564 N SER A 40 0.047 8.562 1.864 1.00 0.00 N ATOM 565 CA SER A 40 -0.310 9.890 1.395 1.00 0.00 C ATOM 566 C SER A 40 0.825 10.873 1.688 1.00 0.00 C ATOM 567 O SER A 40 0.634 12.086 1.621 1.00 0.00 O ATOM 568 CB SER A 40 -1.610 10.372 2.043 1.00 0.00 C ATOM 569 OG SER A 40 -1.452 10.615 3.438 1.00 0.00 O ATOM 0 H SER A 40 0.443 8.534 2.804 1.00 0.00 H new ATOM 0 HA SER A 40 -0.469 9.840 0.318 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.943 11.286 1.551 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.390 9.626 1.891 1.00 0.00 H new ATOM 0 HG SER A 40 -2.303 10.923 3.815 1.00 0.00 H new ATOM 575 N ARG A 41 1.983 10.312 2.006 1.00 0.00 N ATOM 576 CA ARG A 41 3.149 11.123 2.310 1.00 0.00 C ATOM 577 C ARG A 41 3.478 12.041 1.131 1.00 0.00 C ATOM 578 O ARG A 41 3.636 13.249 1.305 1.00 0.00 O ATOM 579 CB ARG A 41 4.364 10.247 2.619 1.00 0.00 C ATOM 580 CG ARG A 41 5.177 10.827 3.779 1.00 0.00 C ATOM 581 CD ARG A 41 6.467 11.477 3.273 1.00 0.00 C ATOM 582 NE ARG A 41 7.613 11.038 4.101 1.00 0.00 N ATOM 583 CZ ARG A 41 8.769 11.708 4.198 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.941 12.851 3.520 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.754 11.235 4.973 1.00 0.00 N ATOM 0 H ARG A 41 2.138 9.305 2.060 1.00 0.00 H new ATOM 0 HA ARG A 41 2.915 11.723 3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.035 9.238 2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.994 10.167 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.579 11.565 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.418 10.037 4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.636 11.206 2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.376 12.563 3.310 1.00 0.00 H new ATOM 0 HE ARG A 41 7.516 10.172 4.631 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.191 13.211 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.821 13.361 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.624 10.365 5.489 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.634 11.745 5.047 1.00 0.00 H new ATOM 599 N ILE A 42 3.572 11.434 -0.043 1.00 0.00 N ATOM 600 CA ILE A 42 3.879 12.181 -1.250 1.00 0.00 C ATOM 601 C ILE A 42 3.078 11.606 -2.420 1.00 0.00 C ATOM 602 O ILE A 42 2.995 10.389 -2.581 1.00 0.00 O ATOM 603 CB ILE A 42 5.390 12.208 -1.494 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.079 11.038 -0.790 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.987 13.556 -1.084 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.561 9.698 -1.318 1.00 0.00 C ATOM 0 H ILE A 42 3.441 10.432 -0.184 1.00 0.00 H new ATOM 0 HA ILE A 42 3.578 13.223 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 42 5.566 12.090 -2.563 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.156 11.101 -0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.905 11.102 0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.061 13.549 -1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.524 14.352 -1.668 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.801 13.729 -0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.067 8.883 -0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.488 9.628 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.759 9.627 -2.388 1.00 0.00 H new ATOM 618 N PRO A 43 2.493 12.531 -3.227 1.00 0.00 N ATOM 619 CA PRO A 43 1.702 12.128 -4.376 1.00 0.00 C ATOM 620 C PRO A 43 2.599 11.648 -5.519 1.00 0.00 C ATOM 621 O PRO A 43 2.253 10.706 -6.231 1.00 0.00 O ATOM 622 CB PRO A 43 0.883 13.356 -4.740 1.00 0.00 C ATOM 623 CG PRO A 43 1.582 14.533 -4.080 1.00 0.00 C ATOM 624 CD PRO A 43 2.571 13.980 -3.067 1.00 0.00 C ATOM 0 HA PRO A 43 1.051 11.280 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.834 13.487 -5.821 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.143 13.261 -4.384 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.098 15.138 -4.826 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.856 15.182 -3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.580 14.346 -3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.309 14.281 -2.053 1.00 0.00 H new ATOM 632 N GLY A 44 3.734 12.316 -5.658 1.00 0.00 N ATOM 633 CA GLY A 44 4.684 11.970 -6.702 1.00 0.00 C ATOM 634 C GLY A 44 4.783 10.452 -6.871 1.00 0.00 C ATOM 635 O GLY A 44 4.796 9.948 -7.993 1.00 0.00 O ATOM 0 H GLY A 44 4.018 13.096 -5.065 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.377 12.425 -7.644 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.665 12.377 -6.456 1.00 0.00 H new ATOM 639 N VAL A 45 4.849 9.766 -5.740 1.00 0.00 N ATOM 640 CA VAL A 45 4.947 8.316 -5.748 1.00 0.00 C ATOM 641 C VAL A 45 3.540 7.715 -5.717 1.00 0.00 C ATOM 642 O VAL A 45 2.558 8.433 -5.537 1.00 0.00 O ATOM 643 CB VAL A 45 5.825 7.844 -4.588 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.906 8.877 -4.263 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.979 7.528 -3.353 1.00 0.00 C ATOM 0 H VAL A 45 4.837 10.187 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 45 5.429 7.970 -6.663 1.00 0.00 H new ATOM 0 HB VAL A 45 6.322 6.925 -4.897 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.516 8.517 -3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.537 9.031 -5.138 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.436 9.820 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.628 7.195 -2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.441 8.423 -3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.265 6.740 -3.593 1.00 0.00 H new ATOM 655 N PRO A 46 3.487 6.368 -5.898 1.00 0.00 N ATOM 656 CA PRO A 46 2.217 5.662 -5.892 1.00 0.00 C ATOM 657 C PRO A 46 1.672 5.526 -4.469 1.00 0.00 C ATOM 658 O PRO A 46 2.011 4.581 -3.758 1.00 0.00 O ATOM 659 CB PRO A 46 2.510 4.321 -6.547 1.00 0.00 C ATOM 660 CG PRO A 46 4.017 4.141 -6.473 1.00 0.00 C ATOM 661 CD PRO A 46 4.630 5.485 -6.113 1.00 0.00 C ATOM 0 HA PRO A 46 1.437 6.194 -6.436 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.994 3.512 -6.029 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.165 4.308 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.276 3.391 -5.726 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.407 3.787 -7.428 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.248 5.412 -5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.271 5.855 -6.913 1.00 0.00 H new ATOM 669 N TRP A 47 0.836 6.484 -4.096 1.00 0.00 N ATOM 670 CA TRP A 47 0.241 6.484 -2.771 1.00 0.00 C ATOM 671 C TRP A 47 0.020 5.029 -2.352 1.00 0.00 C ATOM 672 O TRP A 47 0.460 4.614 -1.281 1.00 0.00 O ATOM 673 CB TRP A 47 -1.044 7.314 -2.747 1.00 0.00 C ATOM 674 CG TRP A 47 -0.828 8.785 -2.386 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.260 9.537 -2.604 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.773 9.658 -1.731 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.086 10.824 -2.139 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.189 10.900 -1.592 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.078 9.405 -1.273 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.836 11.988 -0.994 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.711 10.503 -0.677 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.137 11.760 -0.529 1.00 0.00 C ATOM 0 H TRP A 47 0.557 7.266 -4.689 1.00 0.00 H new ATOM 0 HA TRP A 47 0.907 6.957 -2.049 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.520 7.257 -3.726 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.736 6.872 -2.030 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.160 9.180 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.768 11.581 -2.188 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.554 8.441 -1.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.357 12.951 -0.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.716 10.363 -0.306 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.692 12.558 -0.057 1.00 0.00 H new ATOM 693 N CYS A 48 -0.660 4.294 -3.219 1.00 0.00 N ATOM 694 CA CYS A 48 -0.944 2.894 -2.953 1.00 0.00 C ATOM 695 C CYS A 48 0.145 2.048 -3.615 1.00 0.00 C ATOM 696 O CYS A 48 0.219 1.973 -4.841 1.00 0.00 O ATOM 697 CB CYS A 48 -2.343 2.499 -3.431 1.00 0.00 C ATOM 698 SG CYS A 48 -3.043 1.017 -2.617 1.00 0.00 S ATOM 0 H CYS A 48 -1.023 4.642 -4.107 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.936 2.718 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.018 3.339 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.308 2.323 -4.506 1.00 0.00 H new ATOM 703 N PHE A 49 0.965 1.432 -2.775 1.00 0.00 N ATOM 704 CA PHE A 49 2.047 0.595 -3.264 1.00 0.00 C ATOM 705 C PHE A 49 2.054 -0.761 -2.555 1.00 0.00 C ATOM 706 O PHE A 49 1.450 -0.914 -1.494 1.00 0.00 O ATOM 707 CB PHE A 49 3.354 1.326 -2.954 1.00 0.00 C ATOM 708 CG PHE A 49 3.431 1.888 -1.533 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.570 1.044 -0.475 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.360 3.230 -1.327 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.641 1.565 0.844 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.431 3.751 -0.008 1.00 0.00 C ATOM 713 CZ PHE A 49 3.570 2.908 1.050 1.00 0.00 C ATOM 0 H PHE A 49 0.901 1.496 -1.759 1.00 0.00 H new ATOM 0 HA PHE A 49 1.925 0.416 -4.332 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.187 0.640 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.478 2.143 -3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.626 -0.022 -0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.250 3.900 -2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.751 0.895 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.375 4.817 0.155 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.624 3.304 2.053 1.00 0.00 H new ATOM 723 N LYS A 50 2.744 -1.711 -3.169 1.00 0.00 N ATOM 724 CA LYS A 50 2.838 -3.048 -2.610 1.00 0.00 C ATOM 725 C LYS A 50 3.627 -2.995 -1.300 1.00 0.00 C ATOM 726 O LYS A 50 4.273 -1.991 -1.001 1.00 0.00 O ATOM 727 CB LYS A 50 3.421 -4.020 -3.639 1.00 0.00 C ATOM 728 CG LYS A 50 2.677 -3.917 -4.972 1.00 0.00 C ATOM 729 CD LYS A 50 2.912 -5.164 -5.828 1.00 0.00 C ATOM 730 CE LYS A 50 2.027 -6.322 -5.364 1.00 0.00 C ATOM 731 NZ LYS A 50 1.896 -7.336 -6.434 1.00 0.00 N ATOM 0 H LYS A 50 3.243 -1.581 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 50 1.846 -3.430 -2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.478 -3.804 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.356 -5.040 -3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.610 -3.793 -4.788 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.012 -3.032 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.702 -4.937 -6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.960 -5.457 -5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.455 -6.779 -4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.042 -5.946 -5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.292 -8.115 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.467 -6.900 -7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.837 -7.707 -6.678 1.00 0.00 H new ATOM 745 N PRO A 51 3.547 -4.116 -0.534 1.00 0.00 N ATOM 746 CA PRO A 51 4.245 -4.205 0.737 1.00 0.00 C ATOM 747 C PRO A 51 5.746 -4.416 0.524 1.00 0.00 C ATOM 748 O PRO A 51 6.156 -5.381 -0.120 1.00 0.00 O ATOM 749 CB PRO A 51 3.581 -5.360 1.470 1.00 0.00 C ATOM 750 CG PRO A 51 2.855 -6.167 0.406 1.00 0.00 C ATOM 751 CD PRO A 51 2.792 -5.323 -0.857 1.00 0.00 C ATOM 0 HA PRO A 51 4.175 -3.287 1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.321 -5.971 1.987 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.885 -4.995 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.379 -7.103 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.851 -6.426 0.742 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.229 -5.848 -1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.762 -5.086 -1.124 1.00 0.00 H new ATOM 759 N LEU A 52 6.524 -3.498 1.078 1.00 0.00 N ATOM 760 CA LEU A 52 7.970 -3.571 0.957 1.00 0.00 C ATOM 761 C LEU A 52 8.403 -5.038 0.942 1.00 0.00 C ATOM 762 O LEU A 52 7.806 -5.872 1.622 1.00 0.00 O ATOM 763 CB LEU A 52 8.642 -2.743 2.054 1.00 0.00 C ATOM 764 CG LEU A 52 10.133 -3.005 2.274 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.768 -1.894 3.113 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.362 -4.388 2.888 1.00 0.00 C ATOM 0 H LEU A 52 6.180 -2.700 1.612 1.00 0.00 H new ATOM 0 HA LEU A 52 8.296 -3.132 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.510 -1.687 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.119 -2.927 2.992 1.00 0.00 H new ATOM 0 HG LEU A 52 10.627 -2.997 1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.828 -2.105 3.254 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.654 -0.939 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.275 -1.845 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.430 -4.549 3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.851 -4.449 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.968 -5.153 2.219 1.00 0.00 H new ATOM 778 N GLN A 53 9.438 -5.309 0.161 1.00 0.00 N ATOM 779 CA GLN A 53 9.957 -6.662 0.049 1.00 0.00 C ATOM 780 C GLN A 53 10.391 -7.179 1.422 1.00 0.00 C ATOM 781 O GLN A 53 11.569 -7.117 1.769 1.00 0.00 O ATOM 782 CB GLN A 53 11.114 -6.724 -0.951 1.00 0.00 C ATOM 783 CG GLN A 53 10.654 -7.310 -2.287 1.00 0.00 C ATOM 784 CD GLN A 53 10.238 -6.202 -3.257 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.700 -6.122 -4.383 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.342 -5.355 -2.759 1.00 0.00 N ATOM 0 H GLN A 53 9.931 -4.615 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 53 9.161 -7.306 -0.325 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.517 -5.724 -1.108 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.921 -7.332 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.459 -7.900 -2.726 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.816 -7.987 -2.122 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.996 -5.480 -1.808 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.000 -4.581 -3.329 1.00 0.00 H new