USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 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= -0.151 X(o=-0.15,f=-0.00095) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -152:sc= 0.394 USER MOD Single : A 25 HIS : no HE2:sc= -8.75! C(o=-8.8!,f=-5.9!) USER MOD Single : A 27 THR OG1 : rot 178:sc= -0.08 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.39! C(o=-3.4!,f=-6.3!) USER MOD Single : A 33 ASN : amide:sc= -0.0557 K(o=-0.056,f=-0.71) 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= -1.49 K(o=-1.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.732 -3.112 6.702 1.00 0.00 N ATOM 130 CA GLN A 10 4.379 -3.576 5.371 1.00 0.00 C ATOM 131 C GLN A 10 4.459 -2.424 4.368 1.00 0.00 C ATOM 132 O GLN A 10 4.792 -2.632 3.203 1.00 0.00 O ATOM 133 CB GLN A 10 2.989 -4.215 5.364 1.00 0.00 C ATOM 134 CG GLN A 10 2.938 -5.406 4.405 1.00 0.00 C ATOM 135 CD GLN A 10 2.996 -6.729 5.171 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.903 -7.529 5.012 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.979 -6.914 6.009 1.00 0.00 N ATOM 0 HA GLN A 10 5.096 -4.341 5.072 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.731 -4.543 6.371 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.246 -3.474 5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.023 -5.363 3.815 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.772 -5.350 3.705 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.252 -6.203 6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.926 -7.767 6.567 1.00 0.00 H new ATOM 146 N CYS A 11 4.147 -1.233 4.858 1.00 0.00 N ATOM 147 CA CYS A 11 4.179 -0.047 4.020 1.00 0.00 C ATOM 148 C CYS A 11 5.253 0.897 4.563 1.00 0.00 C ATOM 149 O CYS A 11 5.013 2.093 4.719 1.00 0.00 O ATOM 150 CB CYS A 11 2.809 0.631 3.946 1.00 0.00 C ATOM 151 SG CYS A 11 1.399 -0.434 4.422 1.00 0.00 S ATOM 0 H CYS A 11 3.871 -1.064 5.825 1.00 0.00 H new ATOM 0 HA CYS A 11 4.428 -0.329 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.818 1.508 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.650 0.987 2.928 1.00 0.00 H new ATOM 156 N ALA A 12 6.416 0.324 4.835 1.00 0.00 N ATOM 157 CA ALA A 12 7.529 1.099 5.357 1.00 0.00 C ATOM 158 C ALA A 12 8.501 1.418 4.220 1.00 0.00 C ATOM 159 O ALA A 12 9.716 1.347 4.399 1.00 0.00 O ATOM 160 CB ALA A 12 8.198 0.328 6.497 1.00 0.00 C ATOM 0 H ALA A 12 6.612 -0.668 4.704 1.00 0.00 H new ATOM 0 HA ALA A 12 7.178 2.047 5.766 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.033 0.909 6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.473 0.153 7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.565 -0.628 6.123 1.00 0.00 H new ATOM 166 N VAL A 13 7.930 1.763 3.075 1.00 0.00 N ATOM 167 CA VAL A 13 8.731 2.093 1.909 1.00 0.00 C ATOM 168 C VAL A 13 8.967 3.604 1.868 1.00 0.00 C ATOM 169 O VAL A 13 8.156 4.376 2.377 1.00 0.00 O ATOM 170 CB VAL A 13 8.057 1.559 0.643 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.077 0.892 -0.282 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.921 0.596 0.992 1.00 0.00 C ATOM 0 H VAL A 13 6.922 1.821 2.930 1.00 0.00 H new ATOM 0 HA VAL A 13 9.708 1.613 1.969 1.00 0.00 H new ATOM 0 HB VAL A 13 7.626 2.406 0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.572 0.521 -1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.836 1.619 -0.571 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.551 0.060 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.459 0.231 0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.319 -0.246 1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.175 1.116 1.592 1.00 0.00 H new ATOM 182 N PRO A 14 10.111 3.991 1.243 1.00 0.00 N ATOM 183 CA PRO A 14 10.464 5.395 1.130 1.00 0.00 C ATOM 184 C PRO A 14 9.608 6.092 0.070 1.00 0.00 C ATOM 185 O PRO A 14 8.906 7.057 0.369 1.00 0.00 O ATOM 186 CB PRO A 14 11.947 5.403 0.795 1.00 0.00 C ATOM 187 CG PRO A 14 12.264 4.009 0.277 1.00 0.00 C ATOM 188 CD PRO A 14 11.095 3.104 0.630 1.00 0.00 C ATOM 0 HA PRO A 14 10.274 5.951 2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.174 6.160 0.044 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.545 5.638 1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.419 4.029 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.185 3.635 0.725 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.690 2.616 -0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.399 2.315 1.317 1.00 0.00 H new ATOM 196 N ALA A 15 9.695 5.576 -1.147 1.00 0.00 N ATOM 197 CA ALA A 15 8.938 6.137 -2.253 1.00 0.00 C ATOM 198 C ALA A 15 9.574 5.701 -3.575 1.00 0.00 C ATOM 199 O ALA A 15 8.910 5.679 -4.610 1.00 0.00 O ATOM 200 CB ALA A 15 8.876 7.659 -2.111 1.00 0.00 C ATOM 0 H ALA A 15 10.278 4.776 -1.392 1.00 0.00 H new ATOM 0 HA ALA A 15 7.913 5.767 -2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.308 8.079 -2.941 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.389 7.917 -1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.887 8.067 -2.120 1.00 0.00 H new ATOM 206 N LYS A 16 10.853 5.363 -3.496 1.00 0.00 N ATOM 207 CA LYS A 16 11.586 4.929 -4.673 1.00 0.00 C ATOM 208 C LYS A 16 11.526 3.403 -4.771 1.00 0.00 C ATOM 209 O LYS A 16 12.098 2.814 -5.686 1.00 0.00 O ATOM 210 CB LYS A 16 13.010 5.488 -4.653 1.00 0.00 C ATOM 211 CG LYS A 16 13.816 4.897 -3.495 1.00 0.00 C ATOM 212 CD LYS A 16 14.582 3.650 -3.940 1.00 0.00 C ATOM 213 CE LYS A 16 15.709 4.015 -4.908 1.00 0.00 C ATOM 214 NZ LYS A 16 16.955 3.304 -4.545 1.00 0.00 N ATOM 0 H LYS A 16 11.400 5.381 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 16 11.125 5.326 -5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.506 5.263 -5.597 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.977 6.574 -4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.516 5.642 -3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.146 4.643 -2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.996 3.143 -3.069 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.898 2.951 -4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.419 3.756 -5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.879 5.092 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.710 3.563 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.239 3.571 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.794 2.277 -4.587 1.00 0.00 H new ATOM 228 N ASP A 17 10.827 2.808 -3.817 1.00 0.00 N ATOM 229 CA ASP A 17 10.684 1.362 -3.784 1.00 0.00 C ATOM 230 C ASP A 17 9.208 0.996 -3.952 1.00 0.00 C ATOM 231 O ASP A 17 8.827 -0.160 -3.773 1.00 0.00 O ATOM 232 CB ASP A 17 11.164 0.791 -2.449 1.00 0.00 C ATOM 233 CG ASP A 17 12.466 -0.010 -2.519 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.878 -0.325 -3.656 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.020 -0.288 -1.433 1.00 0.00 O ATOM 0 H ASP A 17 10.353 3.301 -3.060 1.00 0.00 H new ATOM 0 HA ASP A 17 11.286 0.945 -4.591 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.298 1.613 -1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.382 0.150 -2.043 1.00 0.00 H new ATOM 240 N ARG A 18 8.416 2.002 -4.293 1.00 0.00 N ATOM 241 CA ARG A 18 6.991 1.800 -4.487 1.00 0.00 C ATOM 242 C ARG A 18 6.728 1.126 -5.836 1.00 0.00 C ATOM 243 O ARG A 18 6.887 1.748 -6.885 1.00 0.00 O ATOM 244 CB ARG A 18 6.234 3.129 -4.433 1.00 0.00 C ATOM 245 CG ARG A 18 6.784 4.028 -3.324 1.00 0.00 C ATOM 246 CD ARG A 18 6.586 3.388 -1.949 1.00 0.00 C ATOM 247 NE ARG A 18 6.774 4.401 -0.887 1.00 0.00 N ATOM 248 CZ ARG A 18 5.980 5.467 -0.717 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.940 5.666 -1.539 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.226 6.334 0.274 1.00 0.00 N ATOM 0 H ARG A 18 8.735 2.960 -4.440 1.00 0.00 H new ATOM 0 HA ARG A 18 6.635 1.158 -3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.317 3.638 -5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.174 2.941 -4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.845 4.213 -3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.283 4.996 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.587 2.958 -1.880 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.295 2.571 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 18 7.557 4.280 -0.244 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.753 5.006 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.336 6.477 -1.410 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.018 6.183 0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.622 7.145 0.403 1.00 0.00 H new ATOM 264 N VAL A 19 6.332 -0.136 -5.763 1.00 0.00 N ATOM 265 CA VAL A 19 6.046 -0.901 -6.965 1.00 0.00 C ATOM 266 C VAL A 19 4.698 -0.458 -7.538 1.00 0.00 C ATOM 267 O VAL A 19 4.332 -0.848 -8.645 1.00 0.00 O ATOM 268 CB VAL A 19 6.102 -2.398 -6.658 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.645 -3.223 -7.863 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.504 -2.814 -6.209 1.00 0.00 C ATOM 0 H VAL A 19 6.202 -0.648 -4.890 1.00 0.00 H new ATOM 0 HA VAL A 19 6.801 -0.711 -7.727 1.00 0.00 H new ATOM 0 HB VAL A 19 5.414 -2.597 -5.836 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.695 -4.284 -7.618 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.619 -2.957 -8.118 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.295 -3.016 -8.713 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.516 -3.883 -5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.220 -2.593 -7.000 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.776 -2.263 -5.309 1.00 0.00 H new ATOM 280 N ASP A 20 3.997 0.352 -6.758 1.00 0.00 N ATOM 281 CA ASP A 20 2.698 0.852 -7.173 1.00 0.00 C ATOM 282 C ASP A 20 1.756 -0.328 -7.418 1.00 0.00 C ATOM 283 O ASP A 20 1.999 -1.148 -8.303 1.00 0.00 O ATOM 284 CB ASP A 20 2.805 1.649 -8.475 1.00 0.00 C ATOM 285 CG ASP A 20 1.479 1.881 -9.202 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.992 0.909 -9.819 1.00 0.00 O ATOM 287 OD2 ASP A 20 0.983 3.026 -9.126 1.00 0.00 O ATOM 0 H ASP A 20 4.305 0.674 -5.840 1.00 0.00 H new ATOM 0 HA ASP A 20 2.318 1.500 -6.383 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.256 2.617 -8.255 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.485 1.127 -9.148 1.00 0.00 H new ATOM 292 N CYS A 21 0.701 -0.378 -6.618 1.00 0.00 N ATOM 293 CA CYS A 21 -0.278 -1.445 -6.737 1.00 0.00 C ATOM 294 C CYS A 21 -1.305 -1.039 -7.797 1.00 0.00 C ATOM 295 O CYS A 21 -1.989 -1.891 -8.362 1.00 0.00 O ATOM 296 CB CYS A 21 -0.939 -1.758 -5.393 1.00 0.00 C ATOM 297 SG CYS A 21 -1.053 -3.539 -4.991 1.00 0.00 S ATOM 0 H CYS A 21 0.503 0.303 -5.885 1.00 0.00 H new ATOM 0 HA CYS A 21 0.218 -2.365 -7.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.379 -1.257 -4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.943 -1.334 -5.390 1.00 0.00 H new ATOM 302 N GLY A 22 -1.379 0.262 -8.035 1.00 0.00 N ATOM 303 CA GLY A 22 -2.310 0.791 -9.017 1.00 0.00 C ATOM 304 C GLY A 22 -3.757 0.627 -8.546 1.00 0.00 C ATOM 305 O GLY A 22 -4.378 -0.407 -8.786 1.00 0.00 O ATOM 0 H GLY A 22 -0.809 0.966 -7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.098 1.846 -9.193 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.173 0.276 -9.968 1.00 0.00 H new ATOM 309 N TYR A 23 -4.250 1.662 -7.882 1.00 0.00 N ATOM 310 CA TYR A 23 -5.612 1.645 -7.375 1.00 0.00 C ATOM 311 C TYR A 23 -6.304 2.987 -7.619 1.00 0.00 C ATOM 312 O TYR A 23 -5.660 4.035 -7.602 1.00 0.00 O ATOM 313 CB TYR A 23 -5.497 1.411 -5.867 1.00 0.00 C ATOM 314 CG TYR A 23 -5.465 -0.065 -5.467 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.617 -0.823 -5.534 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.285 -0.638 -5.038 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.587 -2.213 -5.158 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.256 -2.028 -4.662 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.408 -2.747 -4.740 1.00 0.00 C ATOM 320 OH TYR A 23 -5.379 -4.059 -4.385 1.00 0.00 O ATOM 0 H TYR A 23 -3.731 2.517 -7.683 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.198 0.874 -7.875 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.591 1.895 -5.503 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.338 1.893 -5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.540 -0.374 -5.868 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.384 -0.045 -4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.481 -2.818 -5.207 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.339 -2.489 -4.325 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.672 -4.203 -3.722 1.00 0.00 H new ATOM 330 N PRO A 24 -7.643 2.910 -7.847 1.00 0.00 N ATOM 331 CA PRO A 24 -8.430 4.106 -8.095 1.00 0.00 C ATOM 332 C PRO A 24 -8.660 4.889 -6.800 1.00 0.00 C ATOM 333 O PRO A 24 -8.016 5.910 -6.566 1.00 0.00 O ATOM 334 CB PRO A 24 -9.720 3.605 -8.723 1.00 0.00 C ATOM 335 CG PRO A 24 -9.804 2.126 -8.379 1.00 0.00 C ATOM 336 CD PRO A 24 -8.440 1.687 -7.874 1.00 0.00 C ATOM 0 HA PRO A 24 -7.927 4.810 -8.758 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.581 4.147 -8.331 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.713 3.755 -9.803 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.566 1.954 -7.619 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.091 1.546 -9.256 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.510 1.238 -6.883 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.996 0.940 -8.532 1.00 0.00 H new ATOM 344 N HIS A 25 -9.581 4.380 -5.995 1.00 0.00 N ATOM 345 CA HIS A 25 -9.904 5.019 -4.730 1.00 0.00 C ATOM 346 C HIS A 25 -8.974 4.492 -3.636 1.00 0.00 C ATOM 347 O HIS A 25 -9.326 3.561 -2.912 1.00 0.00 O ATOM 348 CB HIS A 25 -11.384 4.833 -4.390 1.00 0.00 C ATOM 349 CG HIS A 25 -11.731 3.451 -3.891 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.834 3.196 -3.095 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.110 2.252 -4.084 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.865 1.899 -2.826 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.795 1.316 -3.439 1.00 0.00 N ATOM 0 H HIS A 25 -10.114 3.533 -6.194 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.741 6.094 -4.810 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.666 5.563 -3.632 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.980 5.048 -5.277 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.509 3.889 -2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.213 2.092 -4.664 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.607 1.392 -2.227 1.00 0.00 H new ATOM 362 N VAL A 26 -7.805 5.109 -3.550 1.00 0.00 N ATOM 363 CA VAL A 26 -6.821 4.713 -2.556 1.00 0.00 C ATOM 364 C VAL A 26 -6.968 5.600 -1.319 1.00 0.00 C ATOM 365 O VAL A 26 -7.196 6.803 -1.436 1.00 0.00 O ATOM 366 CB VAL A 26 -5.417 4.759 -3.163 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.255 3.698 -4.253 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.100 6.155 -3.704 1.00 0.00 C ATOM 0 H VAL A 26 -7.517 5.880 -4.152 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.989 3.684 -2.239 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.702 4.536 -2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.248 3.753 -4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.418 2.709 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.983 3.875 -5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.097 6.161 -4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.823 6.419 -4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.154 6.881 -2.892 1.00 0.00 H new ATOM 378 N THR A 27 -6.831 4.972 -0.160 1.00 0.00 N ATOM 379 CA THR A 27 -6.945 5.690 1.098 1.00 0.00 C ATOM 380 C THR A 27 -6.117 4.999 2.183 1.00 0.00 C ATOM 381 O THR A 27 -5.587 3.910 1.966 1.00 0.00 O ATOM 382 CB THR A 27 -8.431 5.801 1.446 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.728 4.569 2.097 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.325 5.792 0.204 1.00 0.00 C ATOM 0 H THR A 27 -6.642 3.974 -0.066 1.00 0.00 H new ATOM 0 HA THR A 27 -6.539 6.698 1.016 1.00 0.00 H new ATOM 0 HB THR A 27 -8.604 6.717 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.664 4.570 2.387 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.369 5.873 0.507 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.066 6.635 -0.437 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.177 4.861 -0.344 1.00 0.00 H new ATOM 392 N PRO A 28 -6.030 5.677 3.359 1.00 0.00 N ATOM 393 CA PRO A 28 -5.275 5.140 4.479 1.00 0.00 C ATOM 394 C PRO A 28 -6.036 3.997 5.154 1.00 0.00 C ATOM 395 O PRO A 28 -6.018 3.873 6.378 1.00 0.00 O ATOM 396 CB PRO A 28 -5.042 6.325 5.401 1.00 0.00 C ATOM 397 CG PRO A 28 -6.065 7.374 4.998 1.00 0.00 C ATOM 398 CD PRO A 28 -6.644 6.968 3.652 1.00 0.00 C ATOM 0 HA PRO A 28 -4.326 4.698 4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.167 6.038 6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.027 6.708 5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.854 7.445 5.747 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.598 8.357 4.932 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.730 6.889 3.696 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.409 7.702 2.882 1.00 0.00 H new ATOM 406 N LYS A 29 -6.685 3.190 4.328 1.00 0.00 N ATOM 407 CA LYS A 29 -7.450 2.062 4.830 1.00 0.00 C ATOM 408 C LYS A 29 -8.034 1.282 3.650 1.00 0.00 C ATOM 409 O LYS A 29 -7.809 0.079 3.525 1.00 0.00 O ATOM 410 CB LYS A 29 -8.502 2.533 5.836 1.00 0.00 C ATOM 411 CG LYS A 29 -8.846 1.422 6.831 1.00 0.00 C ATOM 412 CD LYS A 29 -10.079 0.641 6.374 1.00 0.00 C ATOM 413 CE LYS A 29 -11.138 0.595 7.478 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.761 -0.747 7.543 1.00 0.00 N ATOM 0 H LYS A 29 -6.697 3.295 3.314 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.803 1.377 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.131 3.406 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.403 2.844 5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.998 0.744 6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.028 1.854 7.815 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.498 1.106 5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.790 -0.374 6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.682 0.838 8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.902 1.349 7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.477 -0.761 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.213 -0.964 6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.031 -1.459 7.746 1.00 0.00 H new ATOM 428 N GLU A 30 -8.773 1.998 2.816 1.00 0.00 N ATOM 429 CA GLU A 30 -9.391 1.388 1.651 1.00 0.00 C ATOM 430 C GLU A 30 -8.322 0.778 0.742 1.00 0.00 C ATOM 431 O GLU A 30 -8.476 -0.346 0.265 1.00 0.00 O ATOM 432 CB GLU A 30 -10.245 2.403 0.889 1.00 0.00 C ATOM 433 CG GLU A 30 -11.015 1.728 -0.248 1.00 0.00 C ATOM 434 CD GLU A 30 -12.524 1.903 -0.068 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.980 3.060 -0.198 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.188 0.877 0.195 1.00 0.00 O ATOM 0 H GLU A 30 -8.958 2.995 2.924 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.051 0.589 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.945 2.881 1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.608 3.189 0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.707 2.154 -1.203 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.769 0.666 -0.278 1.00 0.00 H new ATOM 443 N CYS A 31 -7.264 1.545 0.529 1.00 0.00 N ATOM 444 CA CYS A 31 -6.170 1.094 -0.315 1.00 0.00 C ATOM 445 C CYS A 31 -5.531 -0.132 0.341 1.00 0.00 C ATOM 446 O CYS A 31 -5.187 -1.097 -0.340 1.00 0.00 O ATOM 447 CB CYS A 31 -5.149 2.206 -0.561 1.00 0.00 C ATOM 448 SG CYS A 31 -3.451 1.625 -0.919 1.00 0.00 S ATOM 0 H CYS A 31 -7.140 2.476 0.926 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.555 0.821 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.492 2.817 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.119 2.853 0.316 1.00 0.00 H new ATOM 453 N ASN A 32 -5.392 -0.055 1.657 1.00 0.00 N ATOM 454 CA ASN A 32 -4.801 -1.146 2.412 1.00 0.00 C ATOM 455 C ASN A 32 -5.866 -2.212 2.677 1.00 0.00 C ATOM 456 O ASN A 32 -5.575 -3.252 3.267 1.00 0.00 O ATOM 457 CB ASN A 32 -4.274 -0.658 3.763 1.00 0.00 C ATOM 458 CG ASN A 32 -5.145 -1.175 4.910 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.243 -0.702 5.153 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.595 -2.170 5.601 1.00 0.00 N ATOM 0 H ASN A 32 -5.679 0.746 2.219 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.975 -1.552 1.828 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.247 -0.996 3.900 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.256 0.432 3.778 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.097 -2.583 6.387 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.672 -2.519 5.345 1.00 0.00 H new ATOM 467 N ASN A 33 -7.077 -1.918 2.227 1.00 0.00 N ATOM 468 CA ASN A 33 -8.186 -2.839 2.408 1.00 0.00 C ATOM 469 C ASN A 33 -8.429 -3.601 1.104 1.00 0.00 C ATOM 470 O ASN A 33 -8.790 -4.777 1.125 1.00 0.00 O ATOM 471 CB ASN A 33 -9.472 -2.090 2.765 1.00 0.00 C ATOM 472 CG ASN A 33 -10.615 -3.066 3.048 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.221 -3.630 2.152 1.00 0.00 O ATOM 474 ND2 ASN A 33 -10.875 -3.234 4.342 1.00 0.00 N ATOM 0 H ASN A 33 -7.314 -1.055 1.738 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.929 -3.521 3.219 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.300 -1.462 3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.750 -1.427 1.946 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.620 -3.866 4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.329 -2.731 5.041 1.00 0.00 H new ATOM 481 N ARG A 34 -8.222 -2.899 -0.001 1.00 0.00 N ATOM 482 CA ARG A 34 -8.415 -3.495 -1.312 1.00 0.00 C ATOM 483 C ARG A 34 -7.449 -4.665 -1.511 1.00 0.00 C ATOM 484 O ARG A 34 -7.721 -5.573 -2.295 1.00 0.00 O ATOM 485 CB ARG A 34 -8.193 -2.465 -2.422 1.00 0.00 C ATOM 486 CG ARG A 34 -9.178 -2.679 -3.573 1.00 0.00 C ATOM 487 CD ARG A 34 -10.618 -2.731 -3.060 1.00 0.00 C ATOM 488 NE ARG A 34 -11.555 -2.349 -4.140 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.079 -3.212 -5.020 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.762 -4.512 -4.953 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.921 -2.776 -5.967 1.00 0.00 N ATOM 0 H ARG A 34 -7.923 -1.924 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.442 -3.855 -1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.312 -1.459 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.171 -2.540 -2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.076 -1.872 -4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.940 -3.607 -4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.850 -3.735 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.735 -2.057 -2.211 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.818 -1.367 -4.219 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.122 -4.844 -4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.161 -5.169 -5.623 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.163 -1.786 -6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.320 -3.434 -6.637 1.00 0.00 H new ATOM 505 N GLY A 35 -6.341 -4.606 -0.787 1.00 0.00 N ATOM 506 CA GLY A 35 -5.334 -5.649 -0.873 1.00 0.00 C ATOM 507 C GLY A 35 -3.981 -5.072 -1.295 1.00 0.00 C ATOM 508 O GLY A 35 -3.527 -5.300 -2.415 1.00 0.00 O ATOM 0 H GLY A 35 -6.119 -3.851 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.236 -6.146 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.650 -6.406 -1.590 1.00 0.00 H new ATOM 512 N CYS A 36 -3.376 -4.335 -0.375 1.00 0.00 N ATOM 513 CA CYS A 36 -2.084 -3.723 -0.637 1.00 0.00 C ATOM 514 C CYS A 36 -1.770 -2.755 0.505 1.00 0.00 C ATOM 515 O CYS A 36 -2.298 -2.898 1.607 1.00 0.00 O ATOM 516 CB CYS A 36 -2.054 -3.027 -1.999 1.00 0.00 C ATOM 517 SG CYS A 36 -0.683 -3.545 -3.096 1.00 0.00 S ATOM 0 H CYS A 36 -3.756 -4.148 0.553 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.315 -4.495 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.999 -3.215 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.987 -1.951 -1.840 1.00 0.00 H new ATOM 522 N CYS A 37 -0.912 -1.792 0.203 1.00 0.00 N ATOM 523 CA CYS A 37 -0.521 -0.801 1.191 1.00 0.00 C ATOM 524 C CYS A 37 -0.851 0.586 0.637 1.00 0.00 C ATOM 525 O CYS A 37 -0.880 0.783 -0.577 1.00 0.00 O ATOM 526 CB CYS A 37 0.957 -0.929 1.567 1.00 0.00 C ATOM 527 SG CYS A 37 1.291 -1.994 3.017 1.00 0.00 S ATOM 0 H CYS A 37 -0.476 -1.677 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.078 -0.964 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.502 -1.325 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.354 0.066 1.766 1.00 0.00 H new ATOM 532 N PHE A 38 -1.093 1.512 1.553 1.00 0.00 N ATOM 533 CA PHE A 38 -1.420 2.876 1.171 1.00 0.00 C ATOM 534 C PHE A 38 -0.346 3.853 1.653 1.00 0.00 C ATOM 535 O PHE A 38 0.572 3.466 2.374 1.00 0.00 O ATOM 536 CB PHE A 38 -2.749 3.222 1.845 1.00 0.00 C ATOM 537 CG PHE A 38 -3.160 4.688 1.692 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.833 5.093 0.582 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.853 5.586 2.666 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.215 6.454 0.440 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.235 6.946 2.524 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.908 7.351 1.414 1.00 0.00 C ATOM 0 H PHE A 38 -1.069 1.345 2.559 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.482 2.954 0.086 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.532 2.590 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.680 2.983 2.906 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.077 4.380 -0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.319 5.265 3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.749 6.776 -0.442 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.991 7.659 3.298 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.199 8.386 1.306 1.00 0.00 H new ATOM 552 N ASP A 39 -0.498 5.101 1.236 1.00 0.00 N ATOM 553 CA ASP A 39 0.448 6.137 1.616 1.00 0.00 C ATOM 554 C ASP A 39 0.031 7.462 0.975 1.00 0.00 C ATOM 555 O ASP A 39 -0.414 7.488 -0.172 1.00 0.00 O ATOM 556 CB ASP A 39 1.859 5.800 1.131 1.00 0.00 C ATOM 557 CG ASP A 39 2.913 6.873 1.413 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.440 6.866 2.547 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.168 7.675 0.489 1.00 0.00 O ATOM 0 H ASP A 39 -1.262 5.419 0.639 1.00 0.00 H new ATOM 0 HA ASP A 39 0.449 6.210 2.704 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.176 4.869 1.601 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.824 5.620 0.057 1.00 0.00 H new ATOM 564 N SER A 40 0.190 8.531 1.742 1.00 0.00 N ATOM 565 CA SER A 40 -0.164 9.856 1.263 1.00 0.00 C ATOM 566 C SER A 40 0.954 10.847 1.593 1.00 0.00 C ATOM 567 O SER A 40 0.744 12.059 1.558 1.00 0.00 O ATOM 568 CB SER A 40 -1.487 10.326 1.872 1.00 0.00 C ATOM 569 OG SER A 40 -1.399 10.483 3.285 1.00 0.00 O ATOM 0 H SER A 40 0.560 8.506 2.692 1.00 0.00 H new ATOM 0 HA SER A 40 -0.290 9.807 0.181 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.778 11.274 1.419 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.271 9.606 1.635 1.00 0.00 H new ATOM 0 HG SER A 40 -2.263 10.786 3.635 1.00 0.00 H new ATOM 575 N ARG A 41 2.117 10.296 1.906 1.00 0.00 N ATOM 576 CA ARG A 41 3.268 11.117 2.242 1.00 0.00 C ATOM 577 C ARG A 41 3.624 12.036 1.071 1.00 0.00 C ATOM 578 O ARG A 41 3.936 13.208 1.271 1.00 0.00 O ATOM 579 CB ARG A 41 4.481 10.250 2.588 1.00 0.00 C ATOM 580 CG ARG A 41 5.299 10.879 3.717 1.00 0.00 C ATOM 581 CD ARG A 41 6.799 10.695 3.475 1.00 0.00 C ATOM 582 NE ARG A 41 7.527 11.929 3.846 1.00 0.00 N ATOM 583 CZ ARG A 41 8.853 11.993 4.027 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.604 10.895 3.872 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.427 13.156 4.363 1.00 0.00 N ATOM 0 H ARG A 41 2.287 9.291 1.934 1.00 0.00 H new ATOM 0 HA ARG A 41 3.005 11.717 3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.149 9.255 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.108 10.126 1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.067 11.941 3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.022 10.425 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.170 9.854 4.061 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.980 10.457 2.427 1.00 0.00 H new ATOM 0 HE ARG A 41 6.985 12.784 3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.167 10.010 3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.613 10.944 4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.855 13.992 4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.436 13.205 4.501 1.00 0.00 H new ATOM 599 N ILE A 42 3.566 11.468 -0.124 1.00 0.00 N ATOM 600 CA ILE A 42 3.878 12.221 -1.327 1.00 0.00 C ATOM 601 C ILE A 42 3.097 11.638 -2.506 1.00 0.00 C ATOM 602 O ILE A 42 3.061 10.422 -2.691 1.00 0.00 O ATOM 603 CB ILE A 42 5.391 12.267 -1.553 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.082 11.079 -0.880 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.974 13.605 -1.093 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.563 9.753 -1.441 1.00 0.00 C ATOM 0 H ILE A 42 3.307 10.495 -0.285 1.00 0.00 H new ATOM 0 HA ILE A 42 3.564 13.259 -1.219 1.00 0.00 H new ATOM 0 HB ILE A 42 5.579 12.185 -2.624 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.159 11.146 -1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.910 11.115 0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.050 13.611 -1.265 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.512 14.416 -1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.775 13.742 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.070 8.925 -0.946 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.490 9.679 -1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.759 9.710 -2.512 1.00 0.00 H new ATOM 618 N PRO A 43 2.476 12.555 -3.295 1.00 0.00 N ATOM 619 CA PRO A 43 1.698 12.144 -4.451 1.00 0.00 C ATOM 620 C PRO A 43 2.611 11.722 -5.604 1.00 0.00 C ATOM 621 O PRO A 43 2.273 10.821 -6.370 1.00 0.00 O ATOM 622 CB PRO A 43 0.831 13.346 -4.790 1.00 0.00 C ATOM 623 CG PRO A 43 1.485 14.537 -4.107 1.00 0.00 C ATOM 624 CD PRO A 43 2.496 14.003 -3.106 1.00 0.00 C ATOM 0 HA PRO A 43 1.081 11.268 -4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.775 13.496 -5.868 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.190 13.204 -4.435 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.976 15.176 -4.841 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.735 15.147 -3.604 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.489 14.413 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.224 14.273 -2.086 1.00 0.00 H new ATOM 632 N GLY A 44 3.750 12.393 -5.691 1.00 0.00 N ATOM 633 CA GLY A 44 4.714 12.098 -6.737 1.00 0.00 C ATOM 634 C GLY A 44 4.899 10.589 -6.903 1.00 0.00 C ATOM 635 O GLY A 44 5.217 10.115 -7.993 1.00 0.00 O ATOM 0 H GLY A 44 4.027 13.140 -5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.378 12.532 -7.679 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.671 12.561 -6.496 1.00 0.00 H new ATOM 639 N VAL A 45 4.691 9.875 -5.806 1.00 0.00 N ATOM 640 CA VAL A 45 4.831 8.429 -5.817 1.00 0.00 C ATOM 641 C VAL A 45 3.443 7.786 -5.785 1.00 0.00 C ATOM 642 O VAL A 45 2.442 8.472 -5.583 1.00 0.00 O ATOM 643 CB VAL A 45 5.724 7.981 -4.658 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.723 9.076 -4.281 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.885 7.564 -3.449 1.00 0.00 C ATOM 0 H VAL A 45 4.427 10.271 -4.904 1.00 0.00 H new ATOM 0 HA VAL A 45 5.321 8.100 -6.733 1.00 0.00 H new ATOM 0 HB VAL A 45 6.290 7.110 -4.989 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.345 8.732 -3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.354 9.304 -5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.183 9.973 -3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.544 7.250 -2.640 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.280 8.408 -3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.232 6.736 -3.727 1.00 0.00 H new ATOM 655 N PRO A 46 3.426 6.442 -5.992 1.00 0.00 N ATOM 656 CA PRO A 46 2.177 5.700 -5.988 1.00 0.00 C ATOM 657 C PRO A 46 1.649 5.522 -4.563 1.00 0.00 C ATOM 658 O PRO A 46 1.955 4.529 -3.903 1.00 0.00 O ATOM 659 CB PRO A 46 2.502 4.381 -6.670 1.00 0.00 C ATOM 660 CG PRO A 46 4.015 4.243 -6.613 1.00 0.00 C ATOM 661 CD PRO A 46 4.592 5.597 -6.233 1.00 0.00 C ATOM 0 HA PRO A 46 1.377 6.220 -6.515 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.015 3.549 -6.162 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.148 4.377 -7.701 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.302 3.487 -5.882 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.405 3.919 -7.578 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.219 5.525 -5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.215 6.000 -7.031 1.00 0.00 H new ATOM 669 N TRP A 47 0.866 6.498 -4.130 1.00 0.00 N ATOM 670 CA TRP A 47 0.293 6.462 -2.795 1.00 0.00 C ATOM 671 C TRP A 47 0.088 4.996 -2.408 1.00 0.00 C ATOM 672 O TRP A 47 0.602 4.543 -1.386 1.00 0.00 O ATOM 673 CB TRP A 47 -0.997 7.283 -2.730 1.00 0.00 C ATOM 674 CG TRP A 47 -0.778 8.761 -2.401 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.304 9.511 -2.653 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.713 9.643 -1.745 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.135 10.807 -2.209 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.130 10.890 -1.640 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.009 9.397 -1.258 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.769 11.987 -1.050 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.633 10.504 -0.671 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.060 11.765 -0.557 1.00 0.00 C ATOM 0 H TRP A 47 0.614 7.319 -4.680 1.00 0.00 H new ATOM 0 HA TRP A 47 0.968 6.922 -2.073 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.513 7.207 -3.687 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.655 6.848 -1.978 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.196 9.147 -3.142 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.814 11.564 -2.285 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.485 8.430 -1.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.291 12.953 -0.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.630 10.369 -0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.608 12.570 -0.090 1.00 0.00 H new ATOM 693 N CYS A 48 -0.662 4.295 -3.245 1.00 0.00 N ATOM 694 CA CYS A 48 -0.941 2.890 -3.003 1.00 0.00 C ATOM 695 C CYS A 48 0.123 2.059 -3.723 1.00 0.00 C ATOM 696 O CYS A 48 0.163 2.025 -4.952 1.00 0.00 O ATOM 697 CB CYS A 48 -2.356 2.509 -3.443 1.00 0.00 C ATOM 698 SG CYS A 48 -3.034 1.012 -2.637 1.00 0.00 S ATOM 0 H CYS A 48 -1.085 4.674 -4.092 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.898 2.687 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.022 3.347 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.357 2.355 -4.522 1.00 0.00 H new ATOM 703 N PHE A 49 0.959 1.408 -2.927 1.00 0.00 N ATOM 704 CA PHE A 49 2.020 0.579 -3.473 1.00 0.00 C ATOM 705 C PHE A 49 2.059 -0.787 -2.784 1.00 0.00 C ATOM 706 O PHE A 49 1.455 -0.970 -1.728 1.00 0.00 O ATOM 707 CB PHE A 49 3.339 1.308 -3.208 1.00 0.00 C ATOM 708 CG PHE A 49 3.473 1.853 -1.785 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.645 0.997 -0.742 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.421 3.194 -1.562 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.770 1.502 0.579 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.546 3.700 -0.241 1.00 0.00 C ATOM 713 CZ PHE A 49 3.718 2.843 0.802 1.00 0.00 C ATOM 0 H PHE A 49 0.923 1.438 -1.908 1.00 0.00 H new ATOM 0 HA PHE A 49 1.852 0.415 -4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.166 0.625 -3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.434 2.134 -3.913 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.687 -0.068 -0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.285 3.874 -2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.906 0.822 1.407 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.505 4.765 -0.064 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.813 3.227 1.807 1.00 0.00 H new ATOM 723 N LYS A 50 2.775 -1.709 -3.410 1.00 0.00 N ATOM 724 CA LYS A 50 2.900 -3.053 -2.870 1.00 0.00 C ATOM 725 C LYS A 50 3.603 -2.989 -1.513 1.00 0.00 C ATOM 726 O LYS A 50 4.243 -1.990 -1.188 1.00 0.00 O ATOM 727 CB LYS A 50 3.592 -3.973 -3.878 1.00 0.00 C ATOM 728 CG LYS A 50 2.898 -3.913 -5.241 1.00 0.00 C ATOM 729 CD LYS A 50 3.284 -5.115 -6.105 1.00 0.00 C ATOM 730 CE LYS A 50 2.441 -6.341 -5.747 1.00 0.00 C ATOM 731 NZ LYS A 50 2.385 -7.283 -6.887 1.00 0.00 N ATOM 0 H LYS A 50 3.274 -1.553 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 50 1.915 -3.488 -2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.637 -3.681 -3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.584 -4.998 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.817 -3.892 -5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.172 -2.990 -5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.146 -4.870 -7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.341 -5.343 -5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.866 -6.840 -4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.432 -6.029 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.809 -8.109 -6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.959 -6.809 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.348 -7.594 -7.128 1.00 0.00 H new ATOM 745 N PRO A 51 3.456 -4.096 -0.737 1.00 0.00 N ATOM 746 CA PRO A 51 4.069 -4.175 0.578 1.00 0.00 C ATOM 747 C PRO A 51 5.577 -4.411 0.467 1.00 0.00 C ATOM 748 O PRO A 51 6.015 -5.353 -0.191 1.00 0.00 O ATOM 749 CB PRO A 51 3.342 -5.307 1.284 1.00 0.00 C ATOM 750 CG PRO A 51 2.674 -6.121 0.188 1.00 0.00 C ATOM 751 CD PRO A 51 2.705 -5.297 -1.089 1.00 0.00 C ATOM 0 HA PRO A 51 3.976 -3.247 1.142 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.037 -5.920 1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.605 -4.919 1.987 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.195 -7.068 0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.647 -6.361 0.463 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.187 -5.842 -1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.698 -5.050 -1.425 1.00 0.00 H new ATOM 759 N LEU A 52 6.330 -3.538 1.120 1.00 0.00 N ATOM 760 CA LEU A 52 7.779 -3.639 1.103 1.00 0.00 C ATOM 761 C LEU A 52 8.184 -5.113 1.168 1.00 0.00 C ATOM 762 O LEU A 52 7.567 -5.899 1.886 1.00 0.00 O ATOM 763 CB LEU A 52 8.389 -2.784 2.215 1.00 0.00 C ATOM 764 CG LEU A 52 9.782 -3.200 2.693 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.449 -2.073 3.484 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.720 -4.502 3.493 1.00 0.00 C ATOM 0 H LEU A 52 5.963 -2.757 1.664 1.00 0.00 H new ATOM 0 HA LEU A 52 8.178 -3.239 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.439 -1.752 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.713 -2.799 3.070 1.00 0.00 H new ATOM 0 HG LEU A 52 10.402 -3.389 1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.438 -2.394 3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.546 -1.192 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.839 -1.829 4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.723 -4.776 3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.079 -4.364 4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.314 -5.296 2.866 1.00 0.00 H new ATOM 778 N GLN A 53 9.218 -5.444 0.409 1.00 0.00 N ATOM 779 CA GLN A 53 9.712 -6.810 0.372 1.00 0.00 C ATOM 780 C GLN A 53 10.212 -7.231 1.755 1.00 0.00 C ATOM 781 O GLN A 53 11.413 -7.201 2.021 1.00 0.00 O ATOM 782 CB GLN A 53 10.812 -6.966 -0.680 1.00 0.00 C ATOM 783 CG GLN A 53 10.250 -7.545 -1.980 1.00 0.00 C ATOM 784 CD GLN A 53 10.033 -6.445 -3.021 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.572 -6.476 -4.115 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.216 -5.475 -2.621 1.00 0.00 N ATOM 0 H GLN A 53 9.727 -4.790 -0.185 1.00 0.00 H new ATOM 0 HA GLN A 53 8.889 -7.466 0.090 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.271 -5.997 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.597 -7.618 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.936 -8.294 -2.375 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.306 -8.052 -1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.798 -5.511 -1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.007 -4.695 -3.244 1.00 0.00 H new