USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=5 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= -0.902 K(o=-0.9,f=-0.044) USER MOD Single : A 16 LYS NZ :NH3+ 142:sc= 0.667 (180deg=0.0453) USER MOD Single : A 23 TYR OH : rot 30:sc= -0.71 USER MOD Single : A 25 HIS : no HE2:sc= -7.11! C(o=-7.1!,f=-3!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.676! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.84! C(o=-3.8!,f=-6.8!) USER MOD Single : A 33 ASN : amide:sc= -0.802 K(o=-0.8,f=-0.14) 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= -1.05 K(o=-1.1,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.812 -3.170 6.735 1.00 0.00 N ATOM 130 CA GLN A 10 4.634 -3.640 5.372 1.00 0.00 C ATOM 131 C GLN A 10 4.659 -2.462 4.396 1.00 0.00 C ATOM 132 O GLN A 10 4.970 -2.633 3.219 1.00 0.00 O ATOM 133 CB GLN A 10 3.338 -4.440 5.232 1.00 0.00 C ATOM 134 CG GLN A 10 2.169 -3.711 5.898 1.00 0.00 C ATOM 135 CD GLN A 10 0.840 -4.399 5.579 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.061 -4.737 6.454 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.627 -4.587 4.280 1.00 0.00 N ATOM 0 HA GLN A 10 5.462 -4.306 5.128 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.118 -4.600 4.177 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.463 -5.424 5.684 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.319 -3.685 6.977 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.138 -2.677 5.556 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.322 -4.279 3.600 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.231 -5.039 3.964 1.00 0.00 H new ATOM 146 N CYS A 11 4.328 -1.292 4.923 1.00 0.00 N ATOM 147 CA CYS A 11 4.309 -0.086 4.113 1.00 0.00 C ATOM 148 C CYS A 11 5.432 0.834 4.595 1.00 0.00 C ATOM 149 O CYS A 11 5.229 2.037 4.754 1.00 0.00 O ATOM 150 CB CYS A 11 2.945 0.606 4.162 1.00 0.00 C ATOM 151 SG CYS A 11 1.516 -0.525 4.327 1.00 0.00 S ATOM 0 H CYS A 11 4.071 -1.154 5.900 1.00 0.00 H new ATOM 0 HA CYS A 11 4.476 -0.344 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.937 1.303 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.820 1.197 3.254 1.00 0.00 H new ATOM 156 N ALA A 12 6.593 0.234 4.814 1.00 0.00 N ATOM 157 CA ALA A 12 7.749 0.984 5.274 1.00 0.00 C ATOM 158 C ALA A 12 8.691 1.235 4.095 1.00 0.00 C ATOM 159 O ALA A 12 9.905 1.078 4.222 1.00 0.00 O ATOM 160 CB ALA A 12 8.430 0.224 6.414 1.00 0.00 C ATOM 0 H ALA A 12 6.758 -0.764 4.681 1.00 0.00 H new ATOM 0 HA ALA A 12 7.446 1.955 5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.297 0.787 6.759 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.728 0.098 7.238 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.751 -0.755 6.058 1.00 0.00 H new ATOM 166 N VAL A 13 8.097 1.619 2.975 1.00 0.00 N ATOM 167 CA VAL A 13 8.868 1.892 1.774 1.00 0.00 C ATOM 168 C VAL A 13 9.260 3.371 1.751 1.00 0.00 C ATOM 169 O VAL A 13 8.486 4.229 2.173 1.00 0.00 O ATOM 170 CB VAL A 13 8.079 1.463 0.536 1.00 0.00 C ATOM 171 CG1 VAL A 13 8.991 0.786 -0.489 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.912 0.551 0.919 1.00 0.00 C ATOM 0 H VAL A 13 7.090 1.748 2.874 1.00 0.00 H new ATOM 0 HA VAL A 13 9.790 1.311 1.772 1.00 0.00 H new ATOM 0 HB VAL A 13 7.666 2.360 0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.404 0.491 -1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.772 1.481 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.447 -0.098 -0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.367 0.260 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.295 -0.341 1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.241 1.083 1.594 1.00 0.00 H new ATOM 182 N PRO A 14 10.494 3.631 1.240 1.00 0.00 N ATOM 183 CA PRO A 14 10.997 4.991 1.156 1.00 0.00 C ATOM 184 C PRO A 14 10.325 5.755 0.014 1.00 0.00 C ATOM 185 O PRO A 14 10.689 6.894 -0.275 1.00 0.00 O ATOM 186 CB PRO A 14 12.499 4.844 0.970 1.00 0.00 C ATOM 187 CG PRO A 14 12.721 3.418 0.492 1.00 0.00 C ATOM 188 CD PRO A 14 11.438 2.641 0.731 1.00 0.00 C ATOM 0 HA PRO A 14 10.775 5.577 2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.875 5.563 0.242 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.029 5.030 1.904 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.983 3.407 -0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.551 2.960 1.030 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.075 2.184 -0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.591 1.835 1.448 1.00 0.00 H new ATOM 196 N ALA A 15 9.356 5.098 -0.606 1.00 0.00 N ATOM 197 CA ALA A 15 8.630 5.701 -1.711 1.00 0.00 C ATOM 198 C ALA A 15 9.401 5.465 -3.011 1.00 0.00 C ATOM 199 O ALA A 15 8.845 5.602 -4.100 1.00 0.00 O ATOM 200 CB ALA A 15 8.409 7.188 -1.425 1.00 0.00 C ATOM 0 H ALA A 15 9.056 4.153 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 15 7.648 5.241 -1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.864 7.641 -2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.832 7.300 -0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.373 7.684 -1.310 1.00 0.00 H new ATOM 206 N LYS A 16 10.669 5.115 -2.855 1.00 0.00 N ATOM 207 CA LYS A 16 11.522 4.859 -4.003 1.00 0.00 C ATOM 208 C LYS A 16 11.533 3.359 -4.300 1.00 0.00 C ATOM 209 O LYS A 16 12.307 2.893 -5.136 1.00 0.00 O ATOM 210 CB LYS A 16 12.914 5.453 -3.780 1.00 0.00 C ATOM 211 CG LYS A 16 13.583 4.834 -2.550 1.00 0.00 C ATOM 212 CD LYS A 16 13.845 3.342 -2.761 1.00 0.00 C ATOM 213 CE LYS A 16 15.050 2.876 -1.941 1.00 0.00 C ATOM 214 NZ LYS A 16 14.765 1.575 -1.295 1.00 0.00 N ATOM 0 H LYS A 16 11.127 5.003 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 16 11.128 5.357 -4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.533 5.280 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.837 6.533 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.523 5.347 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.947 4.975 -1.676 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.962 2.770 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.022 3.146 -3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.923 2.785 -2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.291 3.621 -1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.621 0.984 -1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.472 1.733 -0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.001 1.092 -1.810 1.00 0.00 H new ATOM 228 N ASP A 17 10.666 2.643 -3.600 1.00 0.00 N ATOM 229 CA ASP A 17 10.566 1.204 -3.778 1.00 0.00 C ATOM 230 C ASP A 17 9.093 0.811 -3.905 1.00 0.00 C ATOM 231 O ASP A 17 8.739 -0.352 -3.718 1.00 0.00 O ATOM 232 CB ASP A 17 11.153 0.459 -2.577 1.00 0.00 C ATOM 233 CG ASP A 17 12.367 -0.418 -2.891 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.483 0.146 -2.914 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.153 -1.631 -3.100 1.00 0.00 O ATOM 0 H ASP A 17 10.026 3.032 -2.908 1.00 0.00 H new ATOM 0 HA ASP A 17 11.122 0.936 -4.676 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.437 1.189 -1.819 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.375 -0.167 -2.141 1.00 0.00 H new ATOM 240 N ARG A 18 8.274 1.803 -4.221 1.00 0.00 N ATOM 241 CA ARG A 18 6.847 1.575 -4.376 1.00 0.00 C ATOM 242 C ARG A 18 6.564 0.861 -5.699 1.00 0.00 C ATOM 243 O ARG A 18 6.830 1.403 -6.770 1.00 0.00 O ATOM 244 CB ARG A 18 6.072 2.894 -4.339 1.00 0.00 C ATOM 245 CG ARG A 18 6.551 3.780 -3.187 1.00 0.00 C ATOM 246 CD ARG A 18 6.242 3.134 -1.835 1.00 0.00 C ATOM 247 NE ARG A 18 6.249 4.163 -0.770 1.00 0.00 N ATOM 248 CZ ARG A 18 5.411 5.207 -0.729 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.494 5.369 -1.693 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.490 6.091 0.275 1.00 0.00 N ATOM 0 H ARG A 18 8.571 2.767 -4.374 1.00 0.00 H new ATOM 0 HA ARG A 18 6.518 0.950 -3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.199 3.421 -5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.007 2.691 -4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.624 3.950 -3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.067 4.755 -3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.270 2.642 -1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.981 2.364 -1.613 1.00 0.00 H new ATOM 0 HE ARG A 18 6.935 4.071 -0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.434 4.697 -2.458 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.856 6.164 -1.661 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.188 5.969 1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.852 6.886 0.306 1.00 0.00 H new ATOM 264 N VAL A 19 6.026 -0.344 -5.580 1.00 0.00 N ATOM 265 CA VAL A 19 5.704 -1.138 -6.754 1.00 0.00 C ATOM 266 C VAL A 19 4.404 -0.620 -7.373 1.00 0.00 C ATOM 267 O VAL A 19 4.038 -1.016 -8.479 1.00 0.00 O ATOM 268 CB VAL A 19 5.639 -2.621 -6.381 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.527 -3.496 -7.631 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.847 -3.026 -5.534 1.00 0.00 C ATOM 0 H VAL A 19 5.805 -0.790 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 19 6.485 -1.040 -7.508 1.00 0.00 H new ATOM 0 HB VAL A 19 4.742 -2.777 -5.782 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.483 -4.545 -7.338 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.622 -3.234 -8.179 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.397 -3.334 -8.268 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.777 -4.084 -5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.763 -2.847 -6.097 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.863 -2.436 -4.618 1.00 0.00 H new ATOM 280 N ASP A 20 3.742 0.257 -6.633 1.00 0.00 N ATOM 281 CA ASP A 20 2.491 0.833 -7.095 1.00 0.00 C ATOM 282 C ASP A 20 1.480 -0.288 -7.347 1.00 0.00 C ATOM 283 O ASP A 20 1.669 -1.108 -8.244 1.00 0.00 O ATOM 284 CB ASP A 20 2.687 1.596 -8.407 1.00 0.00 C ATOM 285 CG ASP A 20 1.400 1.913 -9.170 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.766 2.931 -8.816 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.078 1.130 -10.090 1.00 0.00 O ATOM 0 H ASP A 20 4.049 0.583 -5.716 1.00 0.00 H new ATOM 0 HA ASP A 20 2.133 1.520 -6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.204 2.531 -8.192 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.341 1.012 -9.055 1.00 0.00 H new ATOM 292 N CYS A 21 0.430 -0.286 -6.540 1.00 0.00 N ATOM 293 CA CYS A 21 -0.611 -1.292 -6.664 1.00 0.00 C ATOM 294 C CYS A 21 -1.512 -0.909 -7.840 1.00 0.00 C ATOM 295 O CYS A 21 -2.371 -1.690 -8.248 1.00 0.00 O ATOM 296 CB CYS A 21 -1.404 -1.450 -5.365 1.00 0.00 C ATOM 297 SG CYS A 21 -1.566 -3.172 -4.769 1.00 0.00 S ATOM 0 H CYS A 21 0.277 0.396 -5.797 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.158 -2.265 -6.856 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.924 -0.855 -4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.402 -1.036 -5.512 1.00 0.00 H new ATOM 302 N GLY A 22 -1.286 0.292 -8.350 1.00 0.00 N ATOM 303 CA GLY A 22 -2.067 0.788 -9.471 1.00 0.00 C ATOM 304 C GLY A 22 -3.566 0.700 -9.176 1.00 0.00 C ATOM 305 O GLY A 22 -4.239 -0.223 -9.633 1.00 0.00 O ATOM 0 H GLY A 22 -0.573 0.937 -8.008 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.794 1.822 -9.680 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.834 0.210 -10.365 1.00 0.00 H new ATOM 309 N TYR A 23 -4.045 1.673 -8.415 1.00 0.00 N ATOM 310 CA TYR A 23 -5.451 1.717 -8.054 1.00 0.00 C ATOM 311 C TYR A 23 -5.942 3.162 -7.934 1.00 0.00 C ATOM 312 O TYR A 23 -5.191 4.043 -7.519 1.00 0.00 O ATOM 313 CB TYR A 23 -5.557 1.040 -6.686 1.00 0.00 C ATOM 314 CG TYR A 23 -6.842 0.233 -6.489 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.279 -0.621 -7.480 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.564 0.360 -5.319 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.489 -1.380 -7.295 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.773 -0.400 -5.133 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.176 -1.232 -6.131 1.00 0.00 C ATOM 320 OH TYR A 23 -10.318 -1.949 -5.955 1.00 0.00 O ATOM 0 H TYR A 23 -3.484 2.437 -8.039 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.057 1.223 -8.813 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.701 0.379 -6.552 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.496 1.802 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.714 -0.721 -8.395 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.222 1.029 -4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.843 -2.051 -8.063 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.347 -0.311 -4.222 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.254 -2.793 -6.449 1.00 0.00 H new ATOM 330 N PRO A 24 -7.231 3.364 -8.315 1.00 0.00 N ATOM 331 CA PRO A 24 -7.831 4.687 -8.254 1.00 0.00 C ATOM 332 C PRO A 24 -8.160 5.074 -6.811 1.00 0.00 C ATOM 333 O PRO A 24 -7.408 5.812 -6.176 1.00 0.00 O ATOM 334 CB PRO A 24 -9.062 4.602 -9.142 1.00 0.00 C ATOM 335 CG PRO A 24 -9.365 3.120 -9.294 1.00 0.00 C ATOM 336 CD PRO A 24 -8.150 2.344 -8.812 1.00 0.00 C ATOM 0 HA PRO A 24 -7.158 5.471 -8.603 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.904 5.129 -8.693 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.877 5.064 -10.112 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.246 2.849 -8.713 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.583 2.880 -10.335 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.418 1.636 -8.027 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.702 1.768 -9.621 1.00 0.00 H new ATOM 344 N HIS A 25 -9.283 4.558 -6.335 1.00 0.00 N ATOM 345 CA HIS A 25 -9.721 4.841 -4.979 1.00 0.00 C ATOM 346 C HIS A 25 -8.719 4.254 -3.983 1.00 0.00 C ATOM 347 O HIS A 25 -8.787 3.071 -3.652 1.00 0.00 O ATOM 348 CB HIS A 25 -11.147 4.335 -4.752 1.00 0.00 C ATOM 349 CG HIS A 25 -11.226 3.064 -3.941 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.809 3.011 -2.686 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.792 1.801 -4.218 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.723 1.767 -2.238 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.091 1.019 -3.188 1.00 0.00 N ATOM 0 H HIS A 25 -9.903 3.945 -6.864 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.750 5.919 -4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.721 5.112 -4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.620 4.167 -5.719 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.232 3.796 -2.191 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.290 1.490 -5.122 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.089 1.408 -1.287 1.00 0.00 H new ATOM 362 N VAL A 26 -7.810 5.107 -3.535 1.00 0.00 N ATOM 363 CA VAL A 26 -6.795 4.688 -2.584 1.00 0.00 C ATOM 364 C VAL A 26 -6.828 5.615 -1.367 1.00 0.00 C ATOM 365 O VAL A 26 -6.722 6.833 -1.507 1.00 0.00 O ATOM 366 CB VAL A 26 -5.425 4.645 -3.265 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.362 3.516 -4.296 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.089 5.993 -3.907 1.00 0.00 C ATOM 0 H VAL A 26 -7.755 6.087 -3.813 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.999 3.678 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.676 4.443 -2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.378 3.507 -4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.537 2.561 -3.801 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.126 3.675 -5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.111 5.935 -4.384 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.843 6.238 -4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.074 6.767 -3.140 1.00 0.00 H new ATOM 378 N THR A 27 -6.974 5.004 -0.201 1.00 0.00 N ATOM 379 CA THR A 27 -7.023 5.759 1.039 1.00 0.00 C ATOM 380 C THR A 27 -6.245 5.032 2.138 1.00 0.00 C ATOM 381 O THR A 27 -5.791 3.906 1.940 1.00 0.00 O ATOM 382 CB THR A 27 -8.493 5.997 1.391 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.838 4.884 2.210 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.414 5.867 0.177 1.00 0.00 C ATOM 0 H THR A 27 -7.060 3.994 -0.089 1.00 0.00 H new ATOM 0 HA THR A 27 -6.539 6.730 0.930 1.00 0.00 H new ATOM 0 HB THR A 27 -8.606 6.990 1.827 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.776 4.959 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.445 6.045 0.482 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.127 6.599 -0.578 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.327 4.864 -0.240 1.00 0.00 H new ATOM 392 N PRO A 28 -6.112 5.722 3.302 1.00 0.00 N ATOM 393 CA PRO A 28 -5.398 5.154 4.432 1.00 0.00 C ATOM 394 C PRO A 28 -6.236 4.078 5.126 1.00 0.00 C ATOM 395 O PRO A 28 -6.240 3.984 6.352 1.00 0.00 O ATOM 396 CB PRO A 28 -5.084 6.336 5.334 1.00 0.00 C ATOM 397 CG PRO A 28 -6.032 7.446 4.911 1.00 0.00 C ATOM 398 CD PRO A 28 -6.637 7.058 3.572 1.00 0.00 C ATOM 0 HA PRO A 28 -4.482 4.642 4.136 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.229 6.077 6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.045 6.646 5.224 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.814 7.585 5.657 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.498 8.393 4.829 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.726 7.054 3.616 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.352 7.761 2.790 1.00 0.00 H new ATOM 406 N LYS A 29 -6.925 3.293 4.311 1.00 0.00 N ATOM 407 CA LYS A 29 -7.766 2.228 4.831 1.00 0.00 C ATOM 408 C LYS A 29 -8.361 1.438 3.664 1.00 0.00 C ATOM 409 O LYS A 29 -8.337 0.208 3.665 1.00 0.00 O ATOM 410 CB LYS A 29 -8.815 2.793 5.790 1.00 0.00 C ATOM 411 CG LYS A 29 -9.241 1.742 6.817 1.00 0.00 C ATOM 412 CD LYS A 29 -10.721 1.387 6.657 1.00 0.00 C ATOM 413 CE LYS A 29 -11.089 0.173 7.513 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.930 0.583 8.659 1.00 0.00 N ATOM 0 H LYS A 29 -6.918 3.373 3.294 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.174 1.528 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.411 3.666 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.685 3.129 5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.633 0.845 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.060 2.118 7.824 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.336 2.239 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.937 1.177 5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.622 -0.559 6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.183 -0.313 7.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.171 -0.253 9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.408 1.265 9.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.803 1.026 8.308 1.00 0.00 H new ATOM 428 N GLU A 30 -8.882 2.177 2.695 1.00 0.00 N ATOM 429 CA GLU A 30 -9.483 1.562 1.524 1.00 0.00 C ATOM 430 C GLU A 30 -8.403 0.934 0.642 1.00 0.00 C ATOM 431 O GLU A 30 -8.601 -0.145 0.084 1.00 0.00 O ATOM 432 CB GLU A 30 -10.314 2.577 0.736 1.00 0.00 C ATOM 433 CG GLU A 30 -11.811 2.309 0.906 1.00 0.00 C ATOM 434 CD GLU A 30 -12.282 2.696 2.309 1.00 0.00 C ATOM 435 OE1 GLU A 30 -11.458 2.565 3.240 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.454 3.115 2.419 1.00 0.00 O ATOM 0 H GLU A 30 -8.900 3.197 2.697 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.157 0.773 1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.081 3.586 1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.050 2.527 -0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.372 2.874 0.162 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.018 1.254 0.727 1.00 0.00 H new ATOM 443 N CYS A 31 -7.283 1.635 0.542 1.00 0.00 N ATOM 444 CA CYS A 31 -6.171 1.160 -0.264 1.00 0.00 C ATOM 445 C CYS A 31 -5.520 -0.018 0.464 1.00 0.00 C ATOM 446 O CYS A 31 -4.927 -0.891 -0.168 1.00 0.00 O ATOM 447 CB CYS A 31 -5.167 2.276 -0.556 1.00 0.00 C ATOM 448 SG CYS A 31 -3.478 1.702 -0.964 1.00 0.00 S ATOM 0 H CYS A 31 -7.122 2.529 1.006 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.538 0.828 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.542 2.875 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.112 2.933 0.312 1.00 0.00 H new ATOM 453 N ASN A 32 -5.652 -0.004 1.782 1.00 0.00 N ATOM 454 CA ASN A 32 -5.084 -1.060 2.602 1.00 0.00 C ATOM 455 C ASN A 32 -6.160 -2.107 2.895 1.00 0.00 C ATOM 456 O ASN A 32 -5.921 -3.056 3.641 1.00 0.00 O ATOM 457 CB ASN A 32 -4.583 -0.510 3.939 1.00 0.00 C ATOM 458 CG ASN A 32 -5.500 -0.937 5.086 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.659 -0.562 5.161 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.920 -1.739 5.974 1.00 0.00 N ATOM 0 H ASN A 32 -6.144 0.722 2.302 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.248 -1.498 2.056 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.570 -0.867 4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.534 0.578 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.449 -2.078 6.777 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.946 -2.015 5.852 1.00 0.00 H new ATOM 467 N ASN A 33 -7.322 -1.900 2.294 1.00 0.00 N ATOM 468 CA ASN A 33 -8.436 -2.814 2.481 1.00 0.00 C ATOM 469 C ASN A 33 -8.554 -3.724 1.256 1.00 0.00 C ATOM 470 O ASN A 33 -8.827 -4.916 1.388 1.00 0.00 O ATOM 471 CB ASN A 33 -9.754 -2.053 2.634 1.00 0.00 C ATOM 472 CG ASN A 33 -10.938 -3.018 2.720 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.370 -3.416 3.789 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.436 -3.370 1.538 1.00 0.00 N ATOM 0 H ASN A 33 -7.517 -1.112 1.676 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.248 -3.394 3.385 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.719 -1.434 3.531 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.890 -1.380 1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.228 -4.011 1.489 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.026 -2.999 0.681 1.00 0.00 H new ATOM 481 N ARG A 34 -8.344 -3.126 0.093 1.00 0.00 N ATOM 482 CA ARG A 34 -8.424 -3.868 -1.154 1.00 0.00 C ATOM 483 C ARG A 34 -7.381 -4.987 -1.174 1.00 0.00 C ATOM 484 O ARG A 34 -7.535 -5.971 -1.897 1.00 0.00 O ATOM 485 CB ARG A 34 -8.199 -2.949 -2.357 1.00 0.00 C ATOM 486 CG ARG A 34 -8.940 -3.469 -3.590 1.00 0.00 C ATOM 487 CD ARG A 34 -8.198 -4.649 -4.220 1.00 0.00 C ATOM 488 NE ARG A 34 -8.025 -4.421 -5.672 1.00 0.00 N ATOM 489 CZ ARG A 34 -7.548 -5.339 -6.525 1.00 0.00 C ATOM 490 NH1 ARG A 34 -7.194 -6.550 -6.076 1.00 0.00 N ATOM 491 NH2 ARG A 34 -7.426 -5.044 -7.826 1.00 0.00 N ATOM 0 H ARG A 34 -8.119 -2.137 -0.012 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.424 -4.297 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.543 -1.942 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.133 -2.879 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.948 -3.776 -3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.043 -2.667 -4.321 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.225 -4.773 -3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.755 -5.571 -4.052 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.285 -3.509 -6.047 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.287 -6.774 -5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.831 -7.248 -6.725 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.696 -4.121 -8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.063 -5.742 -8.475 1.00 0.00 H new ATOM 505 N GLY A 35 -6.343 -4.800 -0.372 1.00 0.00 N ATOM 506 CA GLY A 35 -5.275 -5.782 -0.289 1.00 0.00 C ATOM 507 C GLY A 35 -3.964 -5.214 -0.835 1.00 0.00 C ATOM 508 O GLY A 35 -3.530 -5.583 -1.926 1.00 0.00 O ATOM 0 H GLY A 35 -6.219 -3.983 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.138 -6.089 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.551 -6.674 -0.852 1.00 0.00 H new ATOM 512 N CYS A 36 -3.370 -4.325 -0.053 1.00 0.00 N ATOM 513 CA CYS A 36 -2.117 -3.702 -0.445 1.00 0.00 C ATOM 514 C CYS A 36 -1.706 -2.717 0.651 1.00 0.00 C ATOM 515 O CYS A 36 -2.082 -2.882 1.811 1.00 0.00 O ATOM 516 CB CYS A 36 -2.226 -3.022 -1.812 1.00 0.00 C ATOM 517 SG CYS A 36 -0.861 -3.402 -2.969 1.00 0.00 S ATOM 0 H CYS A 36 -3.733 -4.021 0.850 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.347 -4.466 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.168 -3.316 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.268 -1.943 -1.663 1.00 0.00 H new ATOM 522 N CYS A 37 -0.941 -1.715 0.245 1.00 0.00 N ATOM 523 CA CYS A 37 -0.475 -0.703 1.179 1.00 0.00 C ATOM 524 C CYS A 37 -0.850 0.672 0.623 1.00 0.00 C ATOM 525 O CYS A 37 -0.923 0.856 -0.591 1.00 0.00 O ATOM 526 CB CYS A 37 1.028 -0.824 1.440 1.00 0.00 C ATOM 527 SG CYS A 37 1.477 -1.878 2.866 1.00 0.00 S ATOM 0 H CYS A 37 -0.632 -1.582 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.957 -0.846 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.507 -1.224 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.436 0.174 1.601 1.00 0.00 H new ATOM 532 N PHE A 38 -1.077 1.603 1.538 1.00 0.00 N ATOM 533 CA PHE A 38 -1.442 2.956 1.155 1.00 0.00 C ATOM 534 C PHE A 38 -0.395 3.963 1.633 1.00 0.00 C ATOM 535 O PHE A 38 0.541 3.600 2.345 1.00 0.00 O ATOM 536 CB PHE A 38 -2.778 3.267 1.832 1.00 0.00 C ATOM 537 CG PHE A 38 -3.233 4.720 1.674 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.849 5.119 0.529 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.020 5.612 2.678 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.271 6.467 0.382 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.441 6.960 2.531 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.058 7.359 1.386 1.00 0.00 C ATOM 0 H PHE A 38 -1.015 1.447 2.544 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.509 3.030 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.544 2.610 1.420 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.698 3.036 2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.017 4.411 -0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.531 5.295 3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.761 6.784 -0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.271 7.669 3.328 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.379 8.384 1.274 1.00 0.00 H new ATOM 552 N ASP A 39 -0.587 5.208 1.223 1.00 0.00 N ATOM 553 CA ASP A 39 0.330 6.270 1.601 1.00 0.00 C ATOM 554 C ASP A 39 -0.115 7.579 0.946 1.00 0.00 C ATOM 555 O ASP A 39 -0.603 7.578 -0.183 1.00 0.00 O ATOM 556 CB ASP A 39 1.752 5.965 1.128 1.00 0.00 C ATOM 557 CG ASP A 39 2.746 7.118 1.279 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.002 7.498 2.442 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.227 7.594 0.228 1.00 0.00 O ATOM 0 H ASP A 39 -1.364 5.505 0.633 1.00 0.00 H new ATOM 0 HA ASP A 39 0.321 6.351 2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.127 5.106 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.715 5.673 0.079 1.00 0.00 H new ATOM 564 N SER A 40 0.068 8.665 1.683 1.00 0.00 N ATOM 565 CA SER A 40 -0.308 9.978 1.188 1.00 0.00 C ATOM 566 C SER A 40 0.749 11.010 1.585 1.00 0.00 C ATOM 567 O SER A 40 0.485 12.212 1.571 1.00 0.00 O ATOM 568 CB SER A 40 -1.682 10.394 1.718 1.00 0.00 C ATOM 569 OG SER A 40 -1.686 10.538 3.135 1.00 0.00 O ATOM 0 H SER A 40 0.472 8.662 2.620 1.00 0.00 H new ATOM 0 HA SER A 40 -0.368 9.929 0.101 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.978 11.336 1.257 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.423 9.650 1.427 1.00 0.00 H new ATOM 0 HG SER A 40 -2.580 10.806 3.434 1.00 0.00 H new ATOM 575 N ARG A 41 1.924 10.504 1.931 1.00 0.00 N ATOM 576 CA ARG A 41 3.021 11.368 2.332 1.00 0.00 C ATOM 577 C ARG A 41 3.534 12.167 1.132 1.00 0.00 C ATOM 578 O ARG A 41 3.998 13.295 1.286 1.00 0.00 O ATOM 579 CB ARG A 41 4.174 10.554 2.923 1.00 0.00 C ATOM 580 CG ARG A 41 4.808 11.283 4.109 1.00 0.00 C ATOM 581 CD ARG A 41 6.333 11.317 3.981 1.00 0.00 C ATOM 582 NE ARG A 41 6.813 12.717 4.019 1.00 0.00 N ATOM 583 CZ ARG A 41 7.074 13.391 5.147 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.904 12.798 6.336 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.506 14.658 5.085 1.00 0.00 N ATOM 0 H ARG A 41 2.140 9.507 1.942 1.00 0.00 H new ATOM 0 HA ARG A 41 2.644 12.051 3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.808 9.579 3.244 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.928 10.375 2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.421 12.301 4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.529 10.786 5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.787 10.746 4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.639 10.844 3.048 1.00 0.00 H new ATOM 0 HE ARG A 41 6.954 13.198 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.576 11.833 6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.103 13.311 7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.636 15.109 4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.705 15.172 5.944 1.00 0.00 H new ATOM 599 N ILE A 42 3.432 11.550 -0.036 1.00 0.00 N ATOM 600 CA ILE A 42 3.879 12.191 -1.262 1.00 0.00 C ATOM 601 C ILE A 42 3.115 11.600 -2.449 1.00 0.00 C ATOM 602 O ILE A 42 3.038 10.381 -2.597 1.00 0.00 O ATOM 603 CB ILE A 42 5.399 12.087 -1.396 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.946 10.927 -0.562 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.072 13.415 -1.042 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.441 9.584 -1.094 1.00 0.00 C ATOM 0 H ILE A 42 3.047 10.614 -0.160 1.00 0.00 H new ATOM 0 HA ILE A 42 3.656 13.258 -1.238 1.00 0.00 H new ATOM 0 HB ILE A 42 5.636 11.873 -2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.036 10.943 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.643 11.047 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.152 13.314 -1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.714 14.195 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.829 13.683 -0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.844 8.776 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.352 9.562 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.766 9.456 -2.126 1.00 0.00 H new ATOM 618 N PRO A 43 2.555 12.515 -3.285 1.00 0.00 N ATOM 619 CA PRO A 43 1.800 12.097 -4.454 1.00 0.00 C ATOM 620 C PRO A 43 2.733 11.604 -5.562 1.00 0.00 C ATOM 621 O PRO A 43 2.407 10.659 -6.278 1.00 0.00 O ATOM 622 CB PRO A 43 0.992 13.320 -4.858 1.00 0.00 C ATOM 623 CG PRO A 43 1.669 14.506 -4.190 1.00 0.00 C ATOM 624 CD PRO A 43 2.626 13.966 -3.140 1.00 0.00 C ATOM 0 HA PRO A 43 1.143 11.251 -4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.977 13.438 -5.941 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.044 13.228 -4.533 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.207 15.103 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.928 15.160 -3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.640 14.331 -3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.332 14.279 -2.138 1.00 0.00 H new ATOM 632 N GLY A 44 3.876 12.266 -5.667 1.00 0.00 N ATOM 633 CA GLY A 44 4.858 11.907 -6.676 1.00 0.00 C ATOM 634 C GLY A 44 4.971 10.388 -6.815 1.00 0.00 C ATOM 635 O GLY A 44 5.175 9.875 -7.914 1.00 0.00 O ATOM 0 H GLY A 44 4.144 13.049 -5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.576 12.343 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.829 12.325 -6.409 1.00 0.00 H new ATOM 639 N VAL A 45 4.834 9.710 -5.685 1.00 0.00 N ATOM 640 CA VAL A 45 4.918 8.260 -5.667 1.00 0.00 C ATOM 641 C VAL A 45 3.506 7.671 -5.688 1.00 0.00 C ATOM 642 O VAL A 45 2.526 8.393 -5.511 1.00 0.00 O ATOM 643 CB VAL A 45 5.740 7.798 -4.461 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.853 8.798 -4.142 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.843 7.567 -3.243 1.00 0.00 C ATOM 0 H VAL A 45 4.665 10.139 -4.775 1.00 0.00 H new ATOM 0 HA VAL A 45 5.435 7.897 -6.555 1.00 0.00 H new ATOM 0 HB VAL A 45 6.208 6.847 -4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.422 8.447 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.516 8.891 -5.002 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.415 9.770 -3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.451 7.239 -2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.334 8.496 -2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.103 6.801 -3.476 1.00 0.00 H new ATOM 655 N PRO A 46 3.445 6.331 -5.913 1.00 0.00 N ATOM 656 CA PRO A 46 2.169 5.638 -5.961 1.00 0.00 C ATOM 657 C PRO A 46 1.588 5.463 -4.556 1.00 0.00 C ATOM 658 O PRO A 46 1.832 4.452 -3.900 1.00 0.00 O ATOM 659 CB PRO A 46 2.466 4.315 -6.649 1.00 0.00 C ATOM 660 CG PRO A 46 3.969 4.119 -6.544 1.00 0.00 C ATOM 661 CD PRO A 46 4.585 5.445 -6.128 1.00 0.00 C ATOM 0 HA PRO A 46 1.408 6.195 -6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.931 3.496 -6.168 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.147 4.336 -7.691 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.203 3.344 -5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.379 3.791 -7.499 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.180 5.338 -5.221 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.248 5.833 -6.901 1.00 0.00 H new ATOM 669 N TRP A 47 0.828 6.464 -4.136 1.00 0.00 N ATOM 670 CA TRP A 47 0.210 6.434 -2.822 1.00 0.00 C ATOM 671 C TRP A 47 -0.021 4.971 -2.441 1.00 0.00 C ATOM 672 O TRP A 47 0.477 4.506 -1.416 1.00 0.00 O ATOM 673 CB TRP A 47 -1.073 7.267 -2.800 1.00 0.00 C ATOM 674 CG TRP A 47 -0.850 8.747 -2.484 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.246 9.483 -2.712 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.796 9.647 -1.868 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.077 10.786 -2.290 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.204 10.889 -1.761 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.108 9.419 -1.417 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.850 12.000 -1.205 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.739 10.539 -0.864 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.157 11.797 -0.749 1.00 0.00 C ATOM 0 H TRP A 47 0.626 7.301 -4.683 1.00 0.00 H new ATOM 0 HA TRP A 47 0.865 6.888 -2.078 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.565 7.183 -3.769 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.754 6.847 -2.060 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.148 9.104 -3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.766 11.536 -2.354 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.591 8.456 -1.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.365 12.962 -1.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.749 10.418 -0.501 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.711 12.613 -0.310 1.00 0.00 H new ATOM 693 N CYS A 48 -0.775 4.284 -3.286 1.00 0.00 N ATOM 694 CA CYS A 48 -1.078 2.883 -3.051 1.00 0.00 C ATOM 695 C CYS A 48 0.011 2.038 -3.716 1.00 0.00 C ATOM 696 O CYS A 48 0.192 2.097 -4.932 1.00 0.00 O ATOM 697 CB CYS A 48 -2.474 2.513 -3.555 1.00 0.00 C ATOM 698 SG CYS A 48 -3.218 1.048 -2.750 1.00 0.00 S ATOM 0 H CYS A 48 -1.185 4.672 -4.135 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.087 2.686 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.136 3.366 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.421 2.332 -4.629 1.00 0.00 H new ATOM 703 N PHE A 49 0.708 1.272 -2.890 1.00 0.00 N ATOM 704 CA PHE A 49 1.775 0.417 -3.383 1.00 0.00 C ATOM 705 C PHE A 49 1.776 -0.930 -2.658 1.00 0.00 C ATOM 706 O PHE A 49 1.094 -1.097 -1.648 1.00 0.00 O ATOM 707 CB PHE A 49 3.094 1.137 -3.099 1.00 0.00 C ATOM 708 CG PHE A 49 3.203 1.698 -1.679 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.371 0.855 -0.626 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.133 3.040 -1.471 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.473 1.375 0.691 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.234 3.561 -0.154 1.00 0.00 C ATOM 713 CZ PHE A 49 3.402 2.717 0.900 1.00 0.00 C ATOM 0 H PHE A 49 0.555 1.225 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 49 1.638 0.227 -4.447 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.918 0.444 -3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.211 1.954 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.427 -0.211 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.001 3.710 -2.308 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.607 0.705 1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.177 4.627 0.011 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.479 3.113 1.902 1.00 0.00 H new ATOM 723 N LYS A 50 2.551 -1.858 -3.201 1.00 0.00 N ATOM 724 CA LYS A 50 2.650 -3.185 -2.618 1.00 0.00 C ATOM 725 C LYS A 50 3.427 -3.103 -1.302 1.00 0.00 C ATOM 726 O LYS A 50 4.104 -2.111 -1.038 1.00 0.00 O ATOM 727 CB LYS A 50 3.250 -4.169 -3.625 1.00 0.00 C ATOM 728 CG LYS A 50 2.314 -4.370 -4.819 1.00 0.00 C ATOM 729 CD LYS A 50 2.376 -5.812 -5.327 1.00 0.00 C ATOM 730 CE LYS A 50 2.573 -5.850 -6.844 1.00 0.00 C ATOM 731 NZ LYS A 50 1.560 -6.725 -7.476 1.00 0.00 N ATOM 0 H LYS A 50 3.116 -1.717 -4.038 1.00 0.00 H new ATOM 0 HA LYS A 50 1.659 -3.571 -2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.214 -3.797 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.435 -5.126 -3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.292 -4.126 -4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.590 -3.686 -5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.194 -6.339 -4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.457 -6.334 -5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.497 -4.842 -7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.573 -6.214 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.708 -6.740 -8.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.651 -7.690 -7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.608 -6.361 -7.268 1.00 0.00 H new ATOM 745 N PRO A 51 3.299 -4.187 -0.491 1.00 0.00 N ATOM 746 CA PRO A 51 3.980 -4.246 0.791 1.00 0.00 C ATOM 747 C PRO A 51 5.475 -4.518 0.606 1.00 0.00 C ATOM 748 O PRO A 51 5.857 -5.491 -0.042 1.00 0.00 O ATOM 749 CB PRO A 51 3.268 -5.344 1.565 1.00 0.00 C ATOM 750 CG PRO A 51 2.526 -6.171 0.527 1.00 0.00 C ATOM 751 CD PRO A 51 2.506 -5.380 -0.771 1.00 0.00 C ATOM 0 HA PRO A 51 3.936 -3.302 1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.980 -5.957 2.117 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.577 -4.922 2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.019 -7.132 0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.510 -6.382 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.933 -5.956 -1.592 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.488 -5.120 -1.060 1.00 0.00 H new ATOM 759 N LEU A 52 6.279 -3.639 1.186 1.00 0.00 N ATOM 760 CA LEU A 52 7.723 -3.772 1.093 1.00 0.00 C ATOM 761 C LEU A 52 8.093 -5.256 1.055 1.00 0.00 C ATOM 762 O LEU A 52 7.817 -5.993 2.000 1.00 0.00 O ATOM 763 CB LEU A 52 8.406 -2.997 2.222 1.00 0.00 C ATOM 764 CG LEU A 52 9.840 -3.417 2.551 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.701 -2.200 2.898 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.863 -4.469 3.661 1.00 0.00 C ATOM 0 H LEU A 52 5.958 -2.832 1.722 1.00 0.00 H new ATOM 0 HA LEU A 52 8.087 -3.328 0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.409 -1.939 1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.802 -3.100 3.124 1.00 0.00 H new ATOM 0 HG LEU A 52 10.273 -3.877 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.715 -2.526 3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.723 -1.516 2.050 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.279 -1.690 3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.894 -4.750 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.404 -4.059 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.307 -5.349 3.339 1.00 0.00 H new ATOM 778 N GLN A 53 8.713 -5.650 -0.048 1.00 0.00 N ATOM 779 CA GLN A 53 9.124 -7.033 -0.222 1.00 0.00 C ATOM 780 C GLN A 53 10.512 -7.255 0.382 1.00 0.00 C ATOM 781 O GLN A 53 11.340 -7.957 -0.197 1.00 0.00 O ATOM 782 CB GLN A 53 9.098 -7.431 -1.699 1.00 0.00 C ATOM 783 CG GLN A 53 9.725 -6.341 -2.571 1.00 0.00 C ATOM 784 CD GLN A 53 8.648 -5.460 -3.207 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.652 -5.932 -3.730 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.902 -4.156 -3.132 1.00 0.00 N ATOM 0 H GLN A 53 8.941 -5.036 -0.830 1.00 0.00 H new ATOM 0 HA GLN A 53 8.415 -7.671 0.305 1.00 0.00 H new ATOM 0 HB2 GLN A 53 9.638 -8.368 -1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 53 8.069 -7.607 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.393 -5.726 -1.967 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.332 -6.799 -3.351 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.755 -3.828 -2.680 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.243 -3.485 -3.526 1.00 0.00 H new