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= -0.145 K(o=-0.15,f=-0.71) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 0:sc= -0.561 USER MOD Single : A 25 HIS : no HE2:sc= -7.06! C(o=-7.1!,f=-3.3!) USER MOD Single : A 27 THR OG1 : rot 140:sc= -4.07! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.39! C(o=-5.4!,f=-6!) USER MOD Single : A 33 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.038) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.876 X(o=-0.88,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.858 -3.201 6.531 1.00 0.00 N ATOM 130 CA GLN A 10 4.610 -3.597 5.155 1.00 0.00 C ATOM 131 C GLN A 10 4.643 -2.373 4.238 1.00 0.00 C ATOM 132 O GLN A 10 5.105 -2.458 3.100 1.00 0.00 O ATOM 133 CB GLN A 10 3.279 -4.340 5.030 1.00 0.00 C ATOM 134 CG GLN A 10 2.158 -3.583 5.744 1.00 0.00 C ATOM 135 CD GLN A 10 1.564 -4.423 6.877 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.434 -5.632 6.785 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.212 -3.716 7.947 1.00 0.00 N ATOM 0 HA GLN A 10 5.400 -4.281 4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.025 -4.464 3.977 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.375 -5.339 5.454 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.545 -2.646 6.145 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.376 -3.325 5.030 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.349 -2.705 7.958 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.806 -4.185 8.757 1.00 0.00 H new ATOM 146 N CYS A 11 4.149 -1.263 4.766 1.00 0.00 N ATOM 147 CA CYS A 11 4.116 -0.024 4.008 1.00 0.00 C ATOM 148 C CYS A 11 5.196 0.907 4.563 1.00 0.00 C ATOM 149 O CYS A 11 4.957 2.100 4.749 1.00 0.00 O ATOM 150 CB CYS A 11 2.730 0.625 4.044 1.00 0.00 C ATOM 151 SG CYS A 11 1.344 -0.540 4.312 1.00 0.00 S ATOM 0 H CYS A 11 3.768 -1.196 5.710 1.00 0.00 H new ATOM 0 HA CYS A 11 4.321 -0.232 2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.715 1.374 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.567 1.152 3.104 1.00 0.00 H new ATOM 156 N ALA A 12 6.360 0.327 4.813 1.00 0.00 N ATOM 157 CA ALA A 12 7.478 1.090 5.343 1.00 0.00 C ATOM 158 C ALA A 12 8.482 1.362 4.221 1.00 0.00 C ATOM 159 O ALA A 12 9.688 1.215 4.414 1.00 0.00 O ATOM 160 CB ALA A 12 8.104 0.332 6.515 1.00 0.00 C ATOM 0 H ALA A 12 6.554 -0.662 4.659 1.00 0.00 H new ATOM 0 HA ALA A 12 7.139 2.054 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.942 0.904 6.912 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.358 0.191 7.297 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.458 -0.640 6.172 1.00 0.00 H new ATOM 166 N VAL A 13 7.948 1.753 3.074 1.00 0.00 N ATOM 167 CA VAL A 13 8.782 2.047 1.921 1.00 0.00 C ATOM 168 C VAL A 13 9.038 3.554 1.853 1.00 0.00 C ATOM 169 O VAL A 13 8.270 4.343 2.401 1.00 0.00 O ATOM 170 CB VAL A 13 8.133 1.493 0.651 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.158 0.751 -0.209 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.946 0.590 0.991 1.00 0.00 C ATOM 0 H VAL A 13 6.947 1.873 2.918 1.00 0.00 H new ATOM 0 HA VAL A 13 9.751 1.557 2.015 1.00 0.00 H new ATOM 0 HB VAL A 13 7.757 2.336 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.671 0.367 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.957 1.435 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.577 -0.079 0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.503 0.210 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.288 -0.246 1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.200 1.162 1.543 1.00 0.00 H new ATOM 182 N PRO A 14 10.149 3.917 1.158 1.00 0.00 N ATOM 183 CA PRO A 14 10.517 5.315 1.011 1.00 0.00 C ATOM 184 C PRO A 14 9.611 6.016 -0.003 1.00 0.00 C ATOM 185 O PRO A 14 8.936 6.989 0.330 1.00 0.00 O ATOM 186 CB PRO A 14 11.977 5.296 0.589 1.00 0.00 C ATOM 187 CG PRO A 14 12.241 3.894 0.066 1.00 0.00 C ATOM 188 CD PRO A 14 11.082 3.009 0.495 1.00 0.00 C ATOM 0 HA PRO A 14 10.391 5.882 1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.171 6.043 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.630 5.528 1.430 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.332 3.903 -1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.181 3.510 0.462 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.618 2.521 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.414 2.220 1.170 1.00 0.00 H new ATOM 196 N ALA A 15 9.624 5.494 -1.221 1.00 0.00 N ATOM 197 CA ALA A 15 8.812 6.058 -2.286 1.00 0.00 C ATOM 198 C ALA A 15 9.373 5.614 -3.639 1.00 0.00 C ATOM 199 O ALA A 15 8.643 5.549 -4.626 1.00 0.00 O ATOM 200 CB ALA A 15 8.770 7.581 -2.144 1.00 0.00 C ATOM 0 H ALA A 15 10.184 4.686 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 15 7.786 5.696 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.161 8.004 -2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.337 7.845 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.782 7.981 -2.209 1.00 0.00 H new ATOM 206 N LYS A 16 10.665 5.320 -3.640 1.00 0.00 N ATOM 207 CA LYS A 16 11.332 4.883 -4.855 1.00 0.00 C ATOM 208 C LYS A 16 11.248 3.359 -4.959 1.00 0.00 C ATOM 209 O LYS A 16 11.616 2.782 -5.981 1.00 0.00 O ATOM 210 CB LYS A 16 12.761 5.426 -4.906 1.00 0.00 C ATOM 211 CG LYS A 16 13.625 4.799 -3.809 1.00 0.00 C ATOM 212 CD LYS A 16 14.275 3.503 -4.296 1.00 0.00 C ATOM 213 CE LYS A 16 14.545 2.552 -3.129 1.00 0.00 C ATOM 214 NZ LYS A 16 15.481 1.481 -3.538 1.00 0.00 N ATOM 0 H LYS A 16 11.268 5.376 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 16 10.830 5.290 -5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.199 5.217 -5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.747 6.509 -4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.397 5.504 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.012 4.595 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.624 3.017 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.210 3.731 -4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.963 3.107 -2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.608 2.113 -2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.653 0.845 -2.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.068 0.941 -4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.381 1.904 -3.843 1.00 0.00 H new ATOM 228 N ASP A 17 10.762 2.751 -3.886 1.00 0.00 N ATOM 229 CA ASP A 17 10.626 1.305 -3.844 1.00 0.00 C ATOM 230 C ASP A 17 9.142 0.935 -3.899 1.00 0.00 C ATOM 231 O ASP A 17 8.771 -0.203 -3.615 1.00 0.00 O ATOM 232 CB ASP A 17 11.207 0.735 -2.548 1.00 0.00 C ATOM 233 CG ASP A 17 12.522 -0.030 -2.711 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.726 -0.579 -3.816 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.293 -0.048 -1.728 1.00 0.00 O ATOM 0 H ASP A 17 10.458 3.233 -3.040 1.00 0.00 H new ATOM 0 HA ASP A 17 11.166 0.890 -4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.365 1.555 -1.847 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.470 0.069 -2.099 1.00 0.00 H new ATOM 240 N ARG A 18 8.333 1.918 -4.267 1.00 0.00 N ATOM 241 CA ARG A 18 6.898 1.711 -4.363 1.00 0.00 C ATOM 242 C ARG A 18 6.556 0.957 -5.650 1.00 0.00 C ATOM 243 O ARG A 18 6.581 1.533 -6.736 1.00 0.00 O ATOM 244 CB ARG A 18 6.147 3.043 -4.346 1.00 0.00 C ATOM 245 CG ARG A 18 6.761 4.006 -3.328 1.00 0.00 C ATOM 246 CD ARG A 18 6.298 3.673 -1.909 1.00 0.00 C ATOM 247 NE ARG A 18 5.996 4.919 -1.169 1.00 0.00 N ATOM 248 CZ ARG A 18 5.833 4.983 0.159 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.941 3.873 0.902 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.561 6.157 0.745 1.00 0.00 N ATOM 0 H ARG A 18 8.644 2.860 -4.502 1.00 0.00 H new ATOM 0 HA ARG A 18 6.589 1.122 -3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.174 3.492 -5.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.099 2.870 -4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.848 3.952 -3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.480 5.030 -3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.412 3.039 -1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.072 3.109 -1.388 1.00 0.00 H new ATOM 0 HE ARG A 18 5.906 5.783 -1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.147 2.979 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.817 3.922 1.913 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.478 7.002 0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.437 6.206 1.756 1.00 0.00 H new ATOM 264 N VAL A 19 6.245 -0.320 -5.485 1.00 0.00 N ATOM 265 CA VAL A 19 5.898 -1.159 -6.619 1.00 0.00 C ATOM 266 C VAL A 19 4.634 -0.612 -7.285 1.00 0.00 C ATOM 267 O VAL A 19 4.302 -0.997 -8.405 1.00 0.00 O ATOM 268 CB VAL A 19 5.756 -2.615 -6.170 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.861 -3.569 -7.361 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.791 -2.961 -5.097 1.00 0.00 C ATOM 0 H VAL A 19 6.226 -0.794 -4.582 1.00 0.00 H new ATOM 0 HA VAL A 19 6.692 -1.140 -7.365 1.00 0.00 H new ATOM 0 HB VAL A 19 4.765 -2.735 -5.731 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.757 -4.597 -7.014 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.070 -3.346 -8.077 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.831 -3.445 -7.842 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.668 -4.001 -4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.794 -2.815 -5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.649 -2.313 -4.232 1.00 0.00 H new ATOM 280 N ASP A 20 3.963 0.276 -6.566 1.00 0.00 N ATOM 281 CA ASP A 20 2.742 0.879 -7.073 1.00 0.00 C ATOM 282 C ASP A 20 1.711 -0.218 -7.348 1.00 0.00 C ATOM 283 O ASP A 20 1.922 -1.071 -8.209 1.00 0.00 O ATOM 284 CB ASP A 20 2.999 1.625 -8.384 1.00 0.00 C ATOM 285 CG ASP A 20 1.787 2.362 -8.957 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.733 2.329 -8.286 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.941 2.942 -10.054 1.00 0.00 O ATOM 0 H ASP A 20 4.242 0.592 -5.637 1.00 0.00 H new ATOM 0 HA ASP A 20 2.377 1.581 -6.323 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.801 2.346 -8.223 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.356 0.911 -9.127 1.00 0.00 H new ATOM 292 N CYS A 21 0.620 -0.161 -6.599 1.00 0.00 N ATOM 293 CA CYS A 21 -0.444 -1.139 -6.751 1.00 0.00 C ATOM 294 C CYS A 21 -1.316 -0.721 -7.937 1.00 0.00 C ATOM 295 O CYS A 21 -2.172 -1.484 -8.382 1.00 0.00 O ATOM 296 CB CYS A 21 -1.261 -1.290 -5.466 1.00 0.00 C ATOM 297 SG CYS A 21 -1.553 -3.019 -4.940 1.00 0.00 S ATOM 0 H CYS A 21 0.450 0.547 -5.885 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.013 -2.121 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.748 -0.762 -4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.225 -0.800 -5.605 1.00 0.00 H new ATOM 302 N GLY A 22 -1.068 0.490 -8.414 1.00 0.00 N ATOM 303 CA GLY A 22 -1.820 1.018 -9.540 1.00 0.00 C ATOM 304 C GLY A 22 -3.325 0.928 -9.284 1.00 0.00 C ATOM 305 O GLY A 22 -4.019 0.129 -9.911 1.00 0.00 O ATOM 0 H GLY A 22 -0.358 1.120 -8.042 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.539 2.056 -9.715 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.567 0.463 -10.443 1.00 0.00 H new ATOM 309 N TYR A 23 -3.787 1.760 -8.362 1.00 0.00 N ATOM 310 CA TYR A 23 -5.198 1.784 -8.015 1.00 0.00 C ATOM 311 C TYR A 23 -5.705 3.222 -7.880 1.00 0.00 C ATOM 312 O TYR A 23 -4.980 4.098 -7.411 1.00 0.00 O ATOM 313 CB TYR A 23 -5.312 1.086 -6.659 1.00 0.00 C ATOM 314 CG TYR A 23 -6.590 0.264 -6.487 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.974 -0.628 -7.467 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.360 0.414 -5.351 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.177 -1.402 -7.306 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.563 -0.360 -5.189 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.913 -1.230 -6.175 1.00 0.00 C ATOM 320 OH TYR A 23 -10.049 -1.961 -6.022 1.00 0.00 O ATOM 0 H TYR A 23 -3.209 2.422 -7.845 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.791 1.294 -8.787 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.451 0.431 -6.526 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.267 1.837 -5.870 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.372 -0.746 -8.356 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.060 1.112 -4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.488 -2.103 -8.066 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.174 -0.253 -4.305 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.173 -2.539 -6.803 1.00 0.00 H new ATOM 330 N PRO A 24 -6.979 3.425 -8.310 1.00 0.00 N ATOM 331 CA PRO A 24 -7.591 4.741 -8.242 1.00 0.00 C ATOM 332 C PRO A 24 -7.984 5.089 -6.805 1.00 0.00 C ATOM 333 O PRO A 24 -7.257 5.801 -6.113 1.00 0.00 O ATOM 334 CB PRO A 24 -8.782 4.671 -9.183 1.00 0.00 C ATOM 335 CG PRO A 24 -9.067 3.191 -9.385 1.00 0.00 C ATOM 336 CD PRO A 24 -7.867 2.412 -8.871 1.00 0.00 C ATOM 0 HA PRO A 24 -6.910 5.537 -8.542 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.646 5.181 -8.758 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.559 5.159 -10.132 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.970 2.899 -8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.239 2.976 -10.440 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.162 1.683 -8.117 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.380 1.860 -9.675 1.00 0.00 H new ATOM 344 N HIS A 25 -9.133 4.570 -6.397 1.00 0.00 N ATOM 345 CA HIS A 25 -9.632 4.817 -5.055 1.00 0.00 C ATOM 346 C HIS A 25 -8.671 4.209 -4.031 1.00 0.00 C ATOM 347 O HIS A 25 -8.739 3.015 -3.743 1.00 0.00 O ATOM 348 CB HIS A 25 -11.064 4.300 -4.904 1.00 0.00 C ATOM 349 CG HIS A 25 -11.171 3.004 -4.136 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.824 2.905 -2.920 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.704 1.756 -4.425 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.746 1.650 -2.504 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.050 0.939 -3.437 1.00 0.00 N ATOM 0 H HIS A 25 -9.733 3.979 -6.973 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.674 5.890 -4.870 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.662 5.059 -4.401 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.495 4.160 -5.895 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.287 3.669 -2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.147 1.479 -5.308 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.161 1.258 -1.587 1.00 0.00 H new ATOM 362 N VAL A 26 -7.799 5.059 -3.509 1.00 0.00 N ATOM 363 CA VAL A 26 -6.826 4.621 -2.523 1.00 0.00 C ATOM 364 C VAL A 26 -6.919 5.518 -1.287 1.00 0.00 C ATOM 365 O VAL A 26 -6.987 6.740 -1.407 1.00 0.00 O ATOM 366 CB VAL A 26 -5.427 4.600 -3.143 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.321 3.519 -4.220 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.055 5.974 -3.705 1.00 0.00 C ATOM 0 H VAL A 26 -7.746 6.049 -3.750 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.040 3.602 -2.201 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.715 4.358 -2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.317 3.525 -4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.522 2.543 -3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.049 3.717 -5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.056 5.931 -4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.773 6.259 -4.474 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.070 6.712 -2.903 1.00 0.00 H new ATOM 378 N THR A 27 -6.918 4.876 -0.128 1.00 0.00 N ATOM 379 CA THR A 27 -7.002 5.601 1.129 1.00 0.00 C ATOM 380 C THR A 27 -6.126 4.931 2.190 1.00 0.00 C ATOM 381 O THR A 27 -5.635 3.822 1.984 1.00 0.00 O ATOM 382 CB THR A 27 -8.476 5.690 1.526 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.779 4.393 2.033 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.401 5.841 0.315 1.00 0.00 C ATOM 0 H THR A 27 -6.860 3.862 -0.033 1.00 0.00 H new ATOM 0 HA THR A 27 -6.617 6.615 1.027 1.00 0.00 H new ATOM 0 HB THR A 27 -8.619 6.534 2.200 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.355 4.476 2.821 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.436 5.900 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.144 6.751 -0.228 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.282 4.980 -0.343 1.00 0.00 H new ATOM 392 N PRO A 28 -5.954 5.651 3.330 1.00 0.00 N ATOM 393 CA PRO A 28 -5.146 5.138 4.424 1.00 0.00 C ATOM 394 C PRO A 28 -5.891 4.041 5.188 1.00 0.00 C ATOM 395 O PRO A 28 -5.774 3.941 6.408 1.00 0.00 O ATOM 396 CB PRO A 28 -4.832 6.352 5.284 1.00 0.00 C ATOM 397 CG PRO A 28 -5.853 7.410 4.900 1.00 0.00 C ATOM 398 CD PRO A 28 -6.521 6.967 3.608 1.00 0.00 C ATOM 0 HA PRO A 28 -4.228 4.661 4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.902 6.108 6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.817 6.706 5.105 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.594 7.530 5.691 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.369 8.377 4.767 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.604 6.916 3.719 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.317 7.666 2.797 1.00 0.00 H new ATOM 406 N LYS A 29 -6.640 3.246 4.438 1.00 0.00 N ATOM 407 CA LYS A 29 -7.403 2.161 5.029 1.00 0.00 C ATOM 408 C LYS A 29 -8.112 1.379 3.921 1.00 0.00 C ATOM 409 O LYS A 29 -8.081 0.149 3.907 1.00 0.00 O ATOM 410 CB LYS A 29 -8.350 2.695 6.106 1.00 0.00 C ATOM 411 CG LYS A 29 -8.661 1.618 7.147 1.00 0.00 C ATOM 412 CD LYS A 29 -9.771 0.686 6.656 1.00 0.00 C ATOM 413 CE LYS A 29 -11.130 1.113 7.212 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.162 1.065 6.152 1.00 0.00 N ATOM 0 H LYS A 29 -6.734 3.332 3.426 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.739 1.463 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.900 3.559 6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.276 3.037 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.761 1.039 7.357 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.963 2.088 8.083 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.801 0.693 5.566 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.554 -0.337 6.962 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.415 0.458 8.035 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.063 2.123 7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.079 1.358 6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.896 1.708 5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.237 0.095 5.784 1.00 0.00 H new ATOM 428 N GLU A 30 -8.733 2.124 3.019 1.00 0.00 N ATOM 429 CA GLU A 30 -9.448 1.517 1.910 1.00 0.00 C ATOM 430 C GLU A 30 -8.460 0.936 0.896 1.00 0.00 C ATOM 431 O GLU A 30 -8.785 -0.009 0.178 1.00 0.00 O ATOM 432 CB GLU A 30 -10.387 2.525 1.244 1.00 0.00 C ATOM 433 CG GLU A 30 -11.650 1.836 0.722 1.00 0.00 C ATOM 434 CD GLU A 30 -12.620 1.529 1.865 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.179 0.848 2.816 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.780 1.984 1.762 1.00 0.00 O ATOM 0 H GLU A 30 -8.756 3.144 3.034 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.060 0.704 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.661 3.300 1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.871 3.019 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.139 2.475 -0.013 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.380 0.912 0.212 1.00 0.00 H new ATOM 443 N CYS A 31 -7.274 1.525 0.870 1.00 0.00 N ATOM 444 CA CYS A 31 -6.237 1.077 -0.044 1.00 0.00 C ATOM 445 C CYS A 31 -5.539 -0.134 0.577 1.00 0.00 C ATOM 446 O CYS A 31 -5.033 -0.998 -0.138 1.00 0.00 O ATOM 447 CB CYS A 31 -5.249 2.199 -0.371 1.00 0.00 C ATOM 448 SG CYS A 31 -3.589 1.632 -0.895 1.00 0.00 S ATOM 0 H CYS A 31 -7.008 2.308 1.467 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.686 0.788 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.673 2.818 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.140 2.835 0.507 1.00 0.00 H new ATOM 453 N ASN A 32 -5.534 -0.160 1.902 1.00 0.00 N ATOM 454 CA ASN A 32 -4.907 -1.251 2.627 1.00 0.00 C ATOM 455 C ASN A 32 -5.953 -2.328 2.923 1.00 0.00 C ATOM 456 O ASN A 32 -5.662 -3.309 3.606 1.00 0.00 O ATOM 457 CB ASN A 32 -4.335 -0.769 3.961 1.00 0.00 C ATOM 458 CG ASN A 32 -3.658 0.594 3.807 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.456 0.702 3.625 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.493 1.626 3.890 1.00 0.00 N ATOM 0 H ASN A 32 -5.955 0.558 2.492 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.100 -1.646 2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.134 -0.701 4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.615 -1.496 4.336 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.138 2.578 3.800 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.489 1.465 4.044 1.00 0.00 H new ATOM 467 N ASN A 33 -7.147 -2.109 2.394 1.00 0.00 N ATOM 468 CA ASN A 33 -8.238 -3.049 2.593 1.00 0.00 C ATOM 469 C ASN A 33 -8.438 -3.869 1.316 1.00 0.00 C ATOM 470 O ASN A 33 -8.773 -5.051 1.379 1.00 0.00 O ATOM 471 CB ASN A 33 -9.547 -2.318 2.895 1.00 0.00 C ATOM 472 CG ASN A 33 -10.641 -3.302 3.313 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.874 -3.551 4.484 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.297 -3.847 2.292 1.00 0.00 N ATOM 0 H ASN A 33 -7.384 -1.294 1.828 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.981 -3.691 3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.386 -1.589 3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.869 -1.763 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.046 -4.517 2.466 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.051 -3.594 1.335 1.00 0.00 H new ATOM 481 N ARG A 34 -8.224 -3.209 0.187 1.00 0.00 N ATOM 482 CA ARG A 34 -8.377 -3.862 -1.102 1.00 0.00 C ATOM 483 C ARG A 34 -7.356 -4.992 -1.248 1.00 0.00 C ATOM 484 O ARG A 34 -7.601 -5.967 -1.957 1.00 0.00 O ATOM 485 CB ARG A 34 -8.193 -2.866 -2.249 1.00 0.00 C ATOM 486 CG ARG A 34 -8.845 -3.382 -3.533 1.00 0.00 C ATOM 487 CD ARG A 34 -8.054 -4.555 -4.116 1.00 0.00 C ATOM 488 NE ARG A 34 -7.890 -4.379 -5.576 1.00 0.00 N ATOM 489 CZ ARG A 34 -7.027 -5.078 -6.325 1.00 0.00 C ATOM 490 NH1 ARG A 34 -6.243 -6.004 -5.756 1.00 0.00 N ATOM 491 NH2 ARG A 34 -6.946 -4.851 -7.643 1.00 0.00 N ATOM 0 H ARG A 34 -7.946 -2.229 0.138 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.386 -4.271 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.630 -1.906 -1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.130 -2.695 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.868 -3.696 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.901 -2.577 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.077 -4.619 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.572 -5.492 -3.910 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.471 -3.681 -6.041 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -6.303 -6.177 -4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.586 -6.536 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.542 -4.146 -8.077 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.289 -5.384 -8.213 1.00 0.00 H new ATOM 505 N GLY A 35 -6.232 -4.824 -0.567 1.00 0.00 N ATOM 506 CA GLY A 35 -5.173 -5.817 -0.613 1.00 0.00 C ATOM 507 C GLY A 35 -3.868 -5.205 -1.125 1.00 0.00 C ATOM 508 O GLY A 35 -3.438 -5.496 -2.240 1.00 0.00 O ATOM 0 H GLY A 35 -6.032 -4.014 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.017 -6.234 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.471 -6.641 -1.261 1.00 0.00 H new ATOM 512 N CYS A 36 -3.275 -4.368 -0.287 1.00 0.00 N ATOM 513 CA CYS A 36 -2.028 -3.712 -0.641 1.00 0.00 C ATOM 514 C CYS A 36 -1.654 -2.749 0.487 1.00 0.00 C ATOM 515 O CYS A 36 -2.064 -2.939 1.631 1.00 0.00 O ATOM 516 CB CYS A 36 -2.128 -2.999 -1.991 1.00 0.00 C ATOM 517 SG CYS A 36 -0.789 -3.400 -3.172 1.00 0.00 S ATOM 0 H CYS A 36 -3.635 -4.129 0.637 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.241 -4.458 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.085 -3.251 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.131 -1.923 -1.818 1.00 0.00 H new ATOM 522 N CYS A 37 -0.880 -1.736 0.126 1.00 0.00 N ATOM 523 CA CYS A 37 -0.446 -0.743 1.094 1.00 0.00 C ATOM 524 C CYS A 37 -0.826 0.641 0.565 1.00 0.00 C ATOM 525 O CYS A 37 -0.976 0.829 -0.642 1.00 0.00 O ATOM 526 CB CYS A 37 1.052 -0.852 1.383 1.00 0.00 C ATOM 527 SG CYS A 37 1.486 -1.948 2.783 1.00 0.00 S ATOM 0 H CYS A 37 -0.542 -1.581 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.946 -0.917 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.555 -1.214 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.442 0.145 1.586 1.00 0.00 H new ATOM 532 N PHE A 38 -0.971 1.575 1.493 1.00 0.00 N ATOM 533 CA PHE A 38 -1.331 2.937 1.136 1.00 0.00 C ATOM 534 C PHE A 38 -0.265 3.927 1.608 1.00 0.00 C ATOM 535 O PHE A 38 0.690 3.543 2.281 1.00 0.00 O ATOM 536 CB PHE A 38 -2.651 3.251 1.843 1.00 0.00 C ATOM 537 CG PHE A 38 -3.098 4.708 1.708 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.845 5.094 0.639 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.748 5.617 2.656 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.259 6.446 0.513 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.163 6.969 2.531 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.910 7.355 1.462 1.00 0.00 C ATOM 0 H PHE A 38 -0.846 1.415 2.493 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.418 3.027 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.430 2.604 1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.551 3.009 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.123 4.372 -0.114 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.154 5.311 3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.851 6.753 -0.337 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.886 7.691 3.285 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.226 8.383 1.367 1.00 0.00 H new ATOM 552 N ASP A 39 -0.464 5.183 1.237 1.00 0.00 N ATOM 553 CA ASP A 39 0.468 6.232 1.614 1.00 0.00 C ATOM 554 C ASP A 39 0.003 7.561 1.015 1.00 0.00 C ATOM 555 O ASP A 39 -0.508 7.597 -0.103 1.00 0.00 O ATOM 556 CB ASP A 39 1.872 5.939 1.081 1.00 0.00 C ATOM 557 CG ASP A 39 2.901 7.044 1.326 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.108 7.373 2.514 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.457 7.536 0.320 1.00 0.00 O ATOM 0 H ASP A 39 -1.257 5.498 0.679 1.00 0.00 H new ATOM 0 HA ASP A 39 0.498 6.281 2.702 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.234 5.019 1.540 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.806 5.756 0.008 1.00 0.00 H new ATOM 564 N SER A 40 0.198 8.621 1.786 1.00 0.00 N ATOM 565 CA SER A 40 -0.195 9.949 1.345 1.00 0.00 C ATOM 566 C SER A 40 0.928 10.949 1.631 1.00 0.00 C ATOM 567 O SER A 40 0.716 12.159 1.571 1.00 0.00 O ATOM 568 CB SER A 40 -1.489 10.395 2.028 1.00 0.00 C ATOM 569 OG SER A 40 -1.324 10.551 3.435 1.00 0.00 O ATOM 0 H SER A 40 0.623 8.587 2.713 1.00 0.00 H new ATOM 0 HA SER A 40 -0.376 9.913 0.271 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.821 11.339 1.595 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.272 9.662 1.834 1.00 0.00 H new ATOM 0 HG SER A 40 -2.172 10.838 3.834 1.00 0.00 H new ATOM 575 N ARG A 41 2.097 10.405 1.935 1.00 0.00 N ATOM 576 CA ARG A 41 3.254 11.234 2.230 1.00 0.00 C ATOM 577 C ARG A 41 3.592 12.119 1.029 1.00 0.00 C ATOM 578 O ARG A 41 3.882 13.304 1.188 1.00 0.00 O ATOM 579 CB ARG A 41 4.471 10.377 2.582 1.00 0.00 C ATOM 580 CG ARG A 41 5.328 11.055 3.653 1.00 0.00 C ATOM 581 CD ARG A 41 6.773 11.218 3.177 1.00 0.00 C ATOM 582 NE ARG A 41 7.588 10.070 3.633 1.00 0.00 N ATOM 583 CZ ARG A 41 7.805 9.767 4.920 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.268 10.525 5.886 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.559 8.707 5.241 1.00 0.00 N ATOM 0 H ARG A 41 2.268 9.401 1.984 1.00 0.00 H new ATOM 0 HA ARG A 41 3.004 11.859 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.142 9.401 2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.070 10.204 1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.909 12.032 3.895 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.307 10.464 4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.801 11.285 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.190 12.147 3.565 1.00 0.00 H new ATOM 0 HE ARG A 41 8.011 9.472 2.923 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.694 11.332 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.433 10.295 6.866 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.968 8.131 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.724 8.477 6.221 1.00 0.00 H new ATOM 599 N ILE A 42 3.545 11.510 -0.147 1.00 0.00 N ATOM 600 CA ILE A 42 3.843 12.228 -1.375 1.00 0.00 C ATOM 601 C ILE A 42 3.014 11.640 -2.518 1.00 0.00 C ATOM 602 O ILE A 42 2.973 10.424 -2.699 1.00 0.00 O ATOM 603 CB ILE A 42 5.349 12.227 -1.644 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.030 11.050 -0.943 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.976 13.567 -1.254 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.485 9.716 -1.457 1.00 0.00 C ATOM 0 H ILE A 42 3.305 10.527 -0.275 1.00 0.00 H new ATOM 0 HA ILE A 42 3.560 13.276 -1.282 1.00 0.00 H new ATOM 0 HB ILE A 42 5.505 12.098 -2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.106 11.096 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.871 11.122 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.047 13.540 -1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.518 14.366 -1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.811 13.751 -0.192 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.986 8.896 -0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.413 9.663 -1.267 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.667 9.637 -2.529 1.00 0.00 H new ATOM 618 N PRO A 43 2.356 12.555 -3.281 1.00 0.00 N ATOM 619 CA PRO A 43 1.530 12.140 -4.402 1.00 0.00 C ATOM 620 C PRO A 43 2.394 11.717 -5.592 1.00 0.00 C ATOM 621 O PRO A 43 2.040 10.794 -6.324 1.00 0.00 O ATOM 622 CB PRO A 43 0.647 13.339 -4.705 1.00 0.00 C ATOM 623 CG PRO A 43 1.326 14.533 -4.053 1.00 0.00 C ATOM 624 CD PRO A 43 2.381 14.003 -3.096 1.00 0.00 C ATOM 0 HA PRO A 43 0.923 11.263 -4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.545 13.487 -5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.357 13.195 -4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.783 15.172 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.597 15.142 -3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.364 14.414 -3.324 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.153 14.274 -2.065 1.00 0.00 H new ATOM 632 N GLY A 44 3.511 12.413 -5.749 1.00 0.00 N ATOM 633 CA GLY A 44 4.428 12.122 -6.837 1.00 0.00 C ATOM 634 C GLY A 44 4.658 10.615 -6.972 1.00 0.00 C ATOM 635 O GLY A 44 4.994 10.129 -8.050 1.00 0.00 O ATOM 0 H GLY A 44 3.801 13.178 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.028 12.517 -7.770 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.379 12.624 -6.660 1.00 0.00 H new ATOM 639 N VAL A 45 4.469 9.919 -5.860 1.00 0.00 N ATOM 640 CA VAL A 45 4.653 8.478 -5.840 1.00 0.00 C ATOM 641 C VAL A 45 3.284 7.794 -5.797 1.00 0.00 C ATOM 642 O VAL A 45 2.261 8.455 -5.625 1.00 0.00 O ATOM 643 CB VAL A 45 5.556 8.081 -4.671 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.512 9.219 -4.307 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.727 7.653 -3.458 1.00 0.00 C ATOM 0 H VAL A 45 4.191 10.326 -4.967 1.00 0.00 H new ATOM 0 HA VAL A 45 5.155 8.145 -6.748 1.00 0.00 H new ATOM 0 HB VAL A 45 6.155 7.226 -4.985 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.143 8.911 -3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.138 9.458 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.937 10.100 -4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.394 7.376 -2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.090 8.480 -3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.106 6.798 -3.725 1.00 0.00 H new ATOM 655 N PRO A 46 3.311 6.444 -5.960 1.00 0.00 N ATOM 656 CA PRO A 46 2.085 5.664 -5.941 1.00 0.00 C ATOM 657 C PRO A 46 1.551 5.516 -4.515 1.00 0.00 C ATOM 658 O PRO A 46 1.892 4.563 -3.816 1.00 0.00 O ATOM 659 CB PRO A 46 2.455 4.334 -6.577 1.00 0.00 C ATOM 660 CG PRO A 46 3.971 4.245 -6.505 1.00 0.00 C ATOM 661 CD PRO A 46 4.503 5.628 -6.165 1.00 0.00 C ATOM 0 HA PRO A 46 1.274 6.142 -6.491 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.989 3.504 -6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.109 4.285 -7.610 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.276 3.522 -5.748 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.379 3.902 -7.456 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.125 5.604 -5.270 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.120 6.024 -6.972 1.00 0.00 H new ATOM 669 N TRP A 47 0.722 6.474 -4.125 1.00 0.00 N ATOM 670 CA TRP A 47 0.138 6.462 -2.795 1.00 0.00 C ATOM 671 C TRP A 47 -0.087 5.004 -2.390 1.00 0.00 C ATOM 672 O TRP A 47 0.372 4.572 -1.333 1.00 0.00 O ATOM 673 CB TRP A 47 -1.143 7.299 -2.752 1.00 0.00 C ATOM 674 CG TRP A 47 -0.915 8.768 -2.391 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.174 9.514 -2.621 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.847 9.644 -1.723 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.013 10.802 -2.152 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.255 10.883 -1.589 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.147 9.398 -1.249 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.889 11.974 -0.981 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.767 10.497 -0.643 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.185 11.751 -0.500 1.00 0.00 C ATOM 0 H TRP A 47 0.441 7.263 -4.707 1.00 0.00 H new ATOM 0 HA TRP A 47 0.812 6.923 -2.073 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.632 7.246 -3.725 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.828 6.859 -2.027 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.066 9.153 -3.112 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.698 11.555 -2.208 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.630 8.437 -1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.405 12.935 -0.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.768 10.361 -0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.730 12.550 -0.020 1.00 0.00 H new ATOM 693 N CYS A 48 -0.792 4.286 -3.251 1.00 0.00 N ATOM 694 CA CYS A 48 -1.082 2.885 -2.996 1.00 0.00 C ATOM 695 C CYS A 48 -0.017 2.038 -3.696 1.00 0.00 C ATOM 696 O CYS A 48 0.002 1.948 -4.923 1.00 0.00 O ATOM 697 CB CYS A 48 -2.496 2.510 -3.445 1.00 0.00 C ATOM 698 SG CYS A 48 -3.209 1.053 -2.598 1.00 0.00 S ATOM 0 H CYS A 48 -1.171 4.648 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.049 2.693 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.152 3.365 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.483 2.318 -4.518 1.00 0.00 H new ATOM 703 N PHE A 49 0.843 1.438 -2.887 1.00 0.00 N ATOM 704 CA PHE A 49 1.908 0.602 -3.413 1.00 0.00 C ATOM 705 C PHE A 49 1.934 -0.758 -2.713 1.00 0.00 C ATOM 706 O PHE A 49 1.307 -0.935 -1.670 1.00 0.00 O ATOM 707 CB PHE A 49 3.226 1.330 -3.138 1.00 0.00 C ATOM 708 CG PHE A 49 3.343 1.888 -1.718 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.436 1.041 -0.659 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.354 3.233 -1.516 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.545 1.559 0.658 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.463 3.752 -0.198 1.00 0.00 C ATOM 713 CZ PHE A 49 3.556 2.904 0.861 1.00 0.00 C ATOM 0 H PHE A 49 0.824 1.514 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 49 1.754 0.429 -4.478 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.053 0.643 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.332 2.149 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.427 -0.027 -0.820 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.280 3.906 -2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.619 0.885 1.499 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.472 4.820 -0.037 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.639 3.298 1.863 1.00 0.00 H new ATOM 723 N LYS A 50 2.667 -1.684 -3.314 1.00 0.00 N ATOM 724 CA LYS A 50 2.783 -3.022 -2.761 1.00 0.00 C ATOM 725 C LYS A 50 3.507 -2.952 -1.415 1.00 0.00 C ATOM 726 O LYS A 50 4.179 -1.966 -1.118 1.00 0.00 O ATOM 727 CB LYS A 50 3.448 -3.962 -3.769 1.00 0.00 C ATOM 728 CG LYS A 50 2.616 -4.071 -5.049 1.00 0.00 C ATOM 729 CD LYS A 50 2.923 -5.372 -5.793 1.00 0.00 C ATOM 730 CE LYS A 50 3.085 -5.121 -7.293 1.00 0.00 C ATOM 731 NZ LYS A 50 2.146 -5.966 -8.065 1.00 0.00 N ATOM 0 H LYS A 50 3.186 -1.534 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 50 1.796 -3.443 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.446 -3.596 -4.010 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.570 -4.950 -3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.555 -4.031 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.825 -3.219 -5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.835 -5.816 -5.395 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.119 -6.089 -5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.902 -4.069 -7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.110 -5.337 -7.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.269 -5.783 -9.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.339 -6.969 -7.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.169 -5.741 -7.789 1.00 0.00 H new ATOM 745 N PRO A 51 3.341 -4.040 -0.616 1.00 0.00 N ATOM 746 CA PRO A 51 3.971 -4.112 0.691 1.00 0.00 C ATOM 747 C PRO A 51 5.470 -4.391 0.564 1.00 0.00 C ATOM 748 O PRO A 51 5.870 -5.382 -0.046 1.00 0.00 O ATOM 749 CB PRO A 51 3.222 -5.210 1.429 1.00 0.00 C ATOM 750 CG PRO A 51 2.517 -6.025 0.358 1.00 0.00 C ATOM 751 CD PRO A 51 2.552 -5.227 -0.935 1.00 0.00 C ATOM 0 HA PRO A 51 3.912 -3.171 1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.908 -5.832 2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.506 -4.788 2.134 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.010 -6.988 0.225 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.488 -6.231 0.651 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.008 -5.800 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.547 -4.959 -1.262 1.00 0.00 H new ATOM 759 N LEU A 52 6.257 -3.500 1.148 1.00 0.00 N ATOM 760 CA LEU A 52 7.703 -3.639 1.107 1.00 0.00 C ATOM 761 C LEU A 52 8.074 -5.117 1.246 1.00 0.00 C ATOM 762 O LEU A 52 7.626 -5.788 2.174 1.00 0.00 O ATOM 763 CB LEU A 52 8.357 -2.740 2.158 1.00 0.00 C ATOM 764 CG LEU A 52 9.843 -2.989 2.423 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.443 -1.871 3.278 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.065 -4.369 3.046 1.00 0.00 C ATOM 0 H LEU A 52 5.921 -2.679 1.652 1.00 0.00 H new ATOM 0 HA LEU A 52 8.091 -3.302 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.233 -1.702 1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.816 -2.859 3.097 1.00 0.00 H new ATOM 0 HG LEU A 52 10.367 -2.979 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.500 -2.073 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.336 -0.919 2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.921 -1.824 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.130 -4.521 3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.526 -4.432 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.698 -5.138 2.367 1.00 0.00 H new ATOM 778 N GLN A 53 8.888 -5.580 0.309 1.00 0.00 N ATOM 779 CA GLN A 53 9.323 -6.966 0.314 1.00 0.00 C ATOM 780 C GLN A 53 10.100 -7.273 1.596 1.00 0.00 C ATOM 781 O GLN A 53 11.331 -7.286 1.593 1.00 0.00 O ATOM 782 CB GLN A 53 10.163 -7.282 -0.925 1.00 0.00 C ATOM 783 CG GLN A 53 11.147 -6.149 -1.224 1.00 0.00 C ATOM 784 CD GLN A 53 10.632 -5.260 -2.357 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.227 -5.724 -3.410 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.668 -3.959 -2.083 1.00 0.00 N ATOM 0 H GLN A 53 9.258 -5.020 -0.459 1.00 0.00 H new ATOM 0 HA GLN A 53 8.440 -7.604 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.710 -8.212 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.508 -7.436 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.300 -5.549 -0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.116 -6.567 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.019 -3.637 -1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.344 -3.283 -2.775 1.00 0.00 H new