USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 277 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 20 SER OG : rot -81:sc= 1.06 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -149:sc= -10.1! (180deg=-11.4!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.32 K(o=-1.3,f=-3!) USER MOD Single : A 29 MET CE :methyl -147:sc= -0.174 (180deg=-1.12) USER MOD Single : A 33 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.27) USER MOD Single : A 34 TYR OH : rot 180:sc= -3.37! USER MOD Single : A 35 ASN : amide:sc= -0.0363 X(o=-0.036,f=-0.15) USER MOD Single : A 37 ASN : amide:sc= -6.29! C(o=-6.3!,f=-12!) USER MOD Single : A 39 GLN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 44 THR OG1 : rot -4:sc= 0.835 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.048 USER MOD Single : A 49 ASN : amide:sc= -0.0616 X(o=-0.062,f=-0.29) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0502) USER MOD Single : A 56 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0399) USER MOD Single : A 57 SER OG : rot 76:sc= 0.504 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.321 4.376 -8.202 1.00 0.00 N ATOM 153 CA PRO A 15 3.464 4.333 -7.030 1.00 0.00 C ATOM 154 C PRO A 15 4.179 3.673 -5.850 1.00 0.00 C ATOM 155 O PRO A 15 4.440 4.320 -4.837 1.00 0.00 O ATOM 156 CB PRO A 15 2.226 3.572 -7.476 1.00 0.00 C ATOM 157 CG PRO A 15 2.630 2.817 -8.732 1.00 0.00 C ATOM 158 CD PRO A 15 3.952 3.392 -9.216 1.00 0.00 C ATOM 0 HA PRO A 15 3.197 5.326 -6.668 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.889 2.886 -6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.400 4.254 -7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.731 1.752 -8.522 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.865 2.919 -9.501 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.711 2.615 -9.309 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.847 3.855 -10.197 1.00 0.00 H new ATOM 163 N GLU A 16 4.476 2.393 -6.022 1.00 0.00 N ATOM 164 CA GLU A 16 5.156 1.638 -4.983 1.00 0.00 C ATOM 165 C GLU A 16 6.315 2.453 -4.406 1.00 0.00 C ATOM 166 O GLU A 16 6.583 2.395 -3.207 1.00 0.00 O ATOM 167 CB GLU A 16 5.648 0.290 -5.518 1.00 0.00 C ATOM 168 CG GLU A 16 6.368 0.462 -6.857 1.00 0.00 C ATOM 169 CD GLU A 16 7.867 0.193 -6.713 1.00 0.00 C ATOM 170 OE1 GLU A 16 8.365 0.352 -5.577 1.00 0.00 O ATOM 171 OE2 GLU A 16 8.480 -0.165 -7.740 1.00 0.00 O ATOM 0 H GLU A 16 4.259 1.860 -6.864 1.00 0.00 H new ATOM 0 HA GLU A 16 4.444 1.438 -4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.322 -0.168 -4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.803 -0.387 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.942 -0.220 -7.593 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.211 1.474 -7.231 1.00 0.00 H new ATOM 176 N VAL A 17 6.970 3.195 -5.286 1.00 0.00 N ATOM 177 CA VAL A 17 8.094 4.022 -4.878 1.00 0.00 C ATOM 178 C VAL A 17 7.578 5.211 -4.066 1.00 0.00 C ATOM 179 O VAL A 17 8.181 5.591 -3.063 1.00 0.00 O ATOM 180 CB VAL A 17 8.906 4.443 -6.105 1.00 0.00 C ATOM 181 CG1 VAL A 17 9.906 5.545 -5.748 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.615 3.240 -6.732 1.00 0.00 C ATOM 0 H VAL A 17 6.745 3.241 -6.280 1.00 0.00 H new ATOM 0 HA VAL A 17 8.770 3.458 -4.235 1.00 0.00 H new ATOM 0 HB VAL A 17 8.213 4.846 -6.844 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.470 5.826 -6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.369 6.415 -5.369 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.592 5.180 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.185 3.566 -7.602 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.291 2.795 -6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.875 2.501 -7.039 1.00 0.00 H new ATOM 192 N ARG A 18 6.468 5.766 -4.529 1.00 0.00 N ATOM 193 CA ARG A 18 5.864 6.904 -3.857 1.00 0.00 C ATOM 194 C ARG A 18 5.405 6.509 -2.452 1.00 0.00 C ATOM 195 O ARG A 18 5.721 7.191 -1.478 1.00 0.00 O ATOM 196 CB ARG A 18 4.665 7.436 -4.646 1.00 0.00 C ATOM 197 CG ARG A 18 4.481 8.938 -4.416 1.00 0.00 C ATOM 198 CD ARG A 18 3.065 9.380 -4.790 1.00 0.00 C ATOM 199 NE ARG A 18 2.810 10.746 -4.279 1.00 0.00 N ATOM 200 CZ ARG A 18 1.748 11.489 -4.617 1.00 0.00 C ATOM 201 NH1 ARG A 18 0.835 11.003 -5.470 1.00 0.00 N ATOM 202 NH2 ARG A 18 1.598 12.717 -4.105 1.00 0.00 N ATOM 0 H ARG A 18 5.971 5.449 -5.361 1.00 0.00 H new ATOM 0 HA ARG A 18 6.618 7.688 -3.790 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.809 7.242 -5.709 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.762 6.905 -4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.676 9.176 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.208 9.492 -5.010 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.943 9.359 -5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.336 8.685 -4.373 1.00 0.00 H new ATOM 0 HE ARG A 18 3.486 11.147 -3.628 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.949 10.068 -5.861 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.026 11.568 -5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.293 13.088 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.789 13.282 -4.363 1.00 0.00 H new ATOM 213 N PHE A 19 4.668 5.410 -2.390 1.00 0.00 N ATOM 214 CA PHE A 19 4.163 4.917 -1.121 1.00 0.00 C ATOM 215 C PHE A 19 4.951 3.690 -0.657 1.00 0.00 C ATOM 216 O PHE A 19 4.364 2.698 -0.224 1.00 0.00 O ATOM 217 CB PHE A 19 2.703 4.517 -1.345 1.00 0.00 C ATOM 218 CG PHE A 19 1.913 5.501 -2.208 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.634 6.746 -1.738 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.491 5.132 -3.448 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.901 7.660 -2.540 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.757 6.047 -4.249 1.00 0.00 C ATOM 223 CZ PHE A 19 0.478 7.291 -3.778 1.00 0.00 C ATOM 0 H PHE A 19 4.408 4.847 -3.200 1.00 0.00 H new ATOM 0 HA PHE A 19 4.260 5.688 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.675 3.534 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.211 4.422 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.970 7.040 -0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.714 4.144 -3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.679 8.649 -2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.421 5.754 -5.233 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.080 7.986 -4.387 1.00 0.00 H new ATOM 232 N SER A 20 6.267 3.796 -0.764 1.00 0.00 N ATOM 233 CA SER A 20 7.140 2.708 -0.360 1.00 0.00 C ATOM 234 C SER A 20 7.271 2.678 1.164 1.00 0.00 C ATOM 235 O SER A 20 7.214 1.613 1.775 1.00 0.00 O ATOM 236 CB SER A 20 8.520 2.840 -1.008 1.00 0.00 C ATOM 237 OG SER A 20 8.892 4.202 -1.198 1.00 0.00 O ATOM 0 H SER A 20 6.750 4.619 -1.125 1.00 0.00 H new ATOM 0 HA SER A 20 6.697 1.771 -0.698 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.263 2.345 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.520 2.327 -1.970 1.00 0.00 H new ATOM 0 HG SER A 20 8.468 4.547 -2.011 1.00 0.00 H new ATOM 242 N LYS A 21 7.445 3.861 1.734 1.00 0.00 N ATOM 243 CA LYS A 21 7.584 3.985 3.175 1.00 0.00 C ATOM 244 C LYS A 21 6.456 3.212 3.860 1.00 0.00 C ATOM 245 O LYS A 21 6.642 2.672 4.950 1.00 0.00 O ATOM 246 CB LYS A 21 7.655 5.458 3.582 1.00 0.00 C ATOM 247 CG LYS A 21 9.088 5.986 3.486 1.00 0.00 C ATOM 248 CD LYS A 21 9.128 7.504 3.672 1.00 0.00 C ATOM 249 CE LYS A 21 10.286 7.914 4.583 1.00 0.00 C ATOM 250 NZ LYS A 21 9.953 9.156 5.317 1.00 0.00 N ATOM 0 H LYS A 21 7.493 4.743 1.224 1.00 0.00 H new ATOM 0 HA LYS A 21 8.523 3.541 3.506 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.002 6.048 2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.288 5.575 4.602 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.707 5.507 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.512 5.724 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.234 7.990 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.186 7.847 4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.501 7.113 5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.187 8.066 3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.750 9.421 5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.770 9.922 4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.105 8.999 5.898 1.00 0.00 H new ATOM 260 N GLU A 22 5.312 3.181 3.193 1.00 0.00 N ATOM 261 CA GLU A 22 4.154 2.482 3.724 1.00 0.00 C ATOM 262 C GLU A 22 4.286 0.977 3.482 1.00 0.00 C ATOM 263 O GLU A 22 4.320 0.194 4.430 1.00 0.00 O ATOM 264 CB GLU A 22 2.859 3.024 3.114 1.00 0.00 C ATOM 265 CG GLU A 22 2.647 4.491 3.495 1.00 0.00 C ATOM 266 CD GLU A 22 3.092 5.420 2.364 1.00 0.00 C ATOM 267 OE1 GLU A 22 4.136 5.109 1.751 1.00 0.00 O ATOM 268 OE2 GLU A 22 2.379 6.422 2.138 1.00 0.00 O ATOM 0 H GLU A 22 5.162 3.629 2.289 1.00 0.00 H new ATOM 0 HA GLU A 22 4.111 2.655 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.896 2.928 2.029 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.013 2.429 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.595 4.664 3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.208 4.720 4.401 1.00 0.00 H new ATOM 273 N MET A 23 4.356 0.619 2.208 1.00 0.00 N ATOM 274 CA MET A 23 4.483 -0.778 1.831 1.00 0.00 C ATOM 275 C MET A 23 5.402 -1.527 2.798 1.00 0.00 C ATOM 276 O MET A 23 5.167 -2.694 3.106 1.00 0.00 O ATOM 277 CB MET A 23 5.047 -0.874 0.412 1.00 0.00 C ATOM 278 CG MET A 23 4.010 -0.433 -0.622 1.00 0.00 C ATOM 279 SD MET A 23 2.562 -1.470 -0.516 1.00 0.00 S ATOM 280 CE MET A 23 2.929 -2.648 -1.806 1.00 0.00 C ATOM 0 H MET A 23 4.327 1.272 1.425 1.00 0.00 H new ATOM 0 HA MET A 23 3.495 -1.237 1.871 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.937 -0.251 0.328 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.355 -1.899 0.208 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.735 0.608 -0.452 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.436 -0.491 -1.624 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.999 -2.997 -2.256 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.545 -2.172 -2.569 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.467 -3.496 -1.382 1.00 0.00 H new ATOM 288 N GLU A 24 6.431 -0.824 3.250 1.00 0.00 N ATOM 289 CA GLU A 24 7.387 -1.407 4.177 1.00 0.00 C ATOM 290 C GLU A 24 6.742 -1.606 5.549 1.00 0.00 C ATOM 291 O GLU A 24 6.839 -2.684 6.135 1.00 0.00 O ATOM 292 CB GLU A 24 8.644 -0.543 4.281 1.00 0.00 C ATOM 293 CG GLU A 24 9.802 -1.161 3.494 1.00 0.00 C ATOM 294 CD GLU A 24 10.752 -1.923 4.422 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.425 -1.244 5.226 1.00 0.00 O ATOM 296 OE2 GLU A 24 10.782 -3.167 4.306 1.00 0.00 O ATOM 0 H GLU A 24 6.623 0.144 2.991 1.00 0.00 H new ATOM 0 HA GLU A 24 7.687 -2.383 3.795 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.434 0.457 3.901 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.929 -0.433 5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.410 -1.837 2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.350 -0.377 2.971 1.00 0.00 H new ATOM 301 N CYS A 25 6.097 -0.551 6.024 1.00 0.00 N ATOM 302 CA CYS A 25 5.436 -0.596 7.316 1.00 0.00 C ATOM 303 C CYS A 25 4.346 -1.668 7.262 1.00 0.00 C ATOM 304 O CYS A 25 4.147 -2.405 8.227 1.00 0.00 O ATOM 305 CB CYS A 25 4.872 0.771 7.712 1.00 0.00 C ATOM 306 SG CYS A 25 5.357 1.174 9.430 1.00 0.00 S ATOM 0 H CYS A 25 6.018 0.341 5.536 1.00 0.00 H new ATOM 0 HA CYS A 25 6.161 -0.855 8.088 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.243 1.538 7.031 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.786 0.765 7.624 1.00 0.00 H new ATOM 0 HG CYS A 25 4.875 2.337 9.755 1.00 0.00 H new ATOM 311 N LEU A 26 3.671 -1.723 6.123 1.00 0.00 N ATOM 312 CA LEU A 26 2.607 -2.694 5.931 1.00 0.00 C ATOM 313 C LEU A 26 3.158 -4.102 6.164 1.00 0.00 C ATOM 314 O LEU A 26 2.642 -4.845 6.999 1.00 0.00 O ATOM 315 CB LEU A 26 1.955 -2.509 4.559 1.00 0.00 C ATOM 316 CG LEU A 26 0.997 -1.324 4.426 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.567 -1.126 2.972 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.203 -1.480 5.363 1.00 0.00 C ATOM 0 H LEU A 26 3.840 -1.111 5.324 1.00 0.00 H new ATOM 0 HA LEU A 26 1.813 -2.537 6.661 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.744 -2.398 3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.411 -3.420 4.312 1.00 0.00 H new ATOM 0 HG LEU A 26 1.527 -0.421 4.730 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.114 -0.277 2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.445 -0.935 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.062 -2.024 2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.868 -0.624 5.248 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.742 -2.394 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.145 -1.533 6.394 1.00 0.00 H new ATOM 329 N GLN A 27 4.200 -4.427 5.412 1.00 0.00 N ATOM 330 CA GLN A 27 4.827 -5.733 5.527 1.00 0.00 C ATOM 331 C GLN A 27 5.072 -6.077 6.999 1.00 0.00 C ATOM 332 O GLN A 27 4.630 -7.120 7.477 1.00 0.00 O ATOM 333 CB GLN A 27 6.130 -5.787 4.728 1.00 0.00 C ATOM 334 CG GLN A 27 6.047 -6.835 3.616 1.00 0.00 C ATOM 335 CD GLN A 27 6.785 -8.115 4.011 1.00 0.00 C ATOM 336 OE1 GLN A 27 7.534 -8.158 4.972 1.00 0.00 O ATOM 337 NE2 GLN A 27 6.532 -9.152 3.218 1.00 0.00 N ATOM 0 H GLN A 27 4.625 -3.809 4.721 1.00 0.00 H new ATOM 0 HA GLN A 27 4.150 -6.478 5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.337 -4.808 4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.960 -6.023 5.394 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.002 -7.064 3.405 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.477 -6.432 2.699 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.894 -9.047 2.429 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.976 -10.052 3.398 1.00 0.00 H new ATOM 344 N ALA A 28 5.776 -5.180 7.673 1.00 0.00 N ATOM 345 CA ALA A 28 6.084 -5.376 9.080 1.00 0.00 C ATOM 346 C ALA A 28 4.840 -5.897 9.803 1.00 0.00 C ATOM 347 O ALA A 28 4.897 -6.918 10.486 1.00 0.00 O ATOM 348 CB ALA A 28 6.599 -4.064 9.677 1.00 0.00 C ATOM 0 H ALA A 28 6.142 -4.316 7.272 1.00 0.00 H new ATOM 0 HA ALA A 28 6.871 -6.121 9.201 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.830 -4.210 10.732 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.500 -3.752 9.148 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.834 -3.294 9.577 1.00 0.00 H new ATOM 354 N MET A 29 3.746 -5.171 9.629 1.00 0.00 N ATOM 355 CA MET A 29 2.491 -5.548 10.256 1.00 0.00 C ATOM 356 C MET A 29 2.080 -6.966 9.853 1.00 0.00 C ATOM 357 O MET A 29 1.483 -7.692 10.646 1.00 0.00 O ATOM 358 CB MET A 29 1.396 -4.563 9.841 1.00 0.00 C ATOM 359 CG MET A 29 1.332 -3.376 10.805 1.00 0.00 C ATOM 360 SD MET A 29 -0.199 -2.486 10.579 1.00 0.00 S ATOM 361 CE MET A 29 0.421 -0.986 9.836 1.00 0.00 C ATOM 0 H MET A 29 3.703 -4.324 9.063 1.00 0.00 H new ATOM 0 HA MET A 29 2.626 -5.522 11.337 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.588 -4.205 8.830 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.432 -5.072 9.821 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.409 -3.728 11.834 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.178 -2.711 10.632 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.198 -0.144 10.145 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.449 -0.818 10.158 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.392 -1.079 8.750 1.00 0.00 H new ATOM 369 N GLY A 30 2.416 -7.318 8.621 1.00 0.00 N ATOM 370 CA GLY A 30 2.091 -8.635 8.104 1.00 0.00 C ATOM 371 C GLY A 30 1.444 -8.537 6.721 1.00 0.00 C ATOM 372 O GLY A 30 1.305 -9.541 6.023 1.00 0.00 O ATOM 0 H GLY A 30 2.911 -6.713 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.996 -9.239 8.044 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.414 -9.142 8.791 1.00 0.00 H new ATOM 376 N PHE A 31 1.064 -7.318 6.366 1.00 0.00 N ATOM 377 CA PHE A 31 0.435 -7.076 5.078 1.00 0.00 C ATOM 378 C PHE A 31 1.433 -7.272 3.935 1.00 0.00 C ATOM 379 O PHE A 31 1.906 -6.300 3.347 1.00 0.00 O ATOM 380 CB PHE A 31 -0.042 -5.622 5.080 1.00 0.00 C ATOM 381 CG PHE A 31 -1.243 -5.362 5.992 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.462 -5.871 5.671 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.090 -4.622 7.123 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.577 -5.631 6.517 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.205 -4.381 7.969 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.425 -4.890 7.648 1.00 0.00 C ATOM 0 H PHE A 31 1.179 -6.488 6.947 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.389 -7.774 4.929 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.783 -4.980 5.391 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.303 -5.335 4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.582 -6.458 4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.121 -4.218 7.377 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.545 -6.036 6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.084 -3.794 8.867 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.273 -4.706 8.291 1.00 0.00 H new ATOM 395 N VAL A 32 1.722 -8.534 3.654 1.00 0.00 N ATOM 396 CA VAL A 32 2.655 -8.869 2.592 1.00 0.00 C ATOM 397 C VAL A 32 2.030 -8.516 1.241 1.00 0.00 C ATOM 398 O VAL A 32 2.719 -8.035 0.341 1.00 0.00 O ATOM 399 CB VAL A 32 3.060 -10.341 2.696 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.670 -10.646 4.067 1.00 0.00 C ATOM 401 CG2 VAL A 32 1.870 -11.259 2.408 1.00 0.00 C ATOM 0 H VAL A 32 1.326 -9.337 4.143 1.00 0.00 H new ATOM 0 HA VAL A 32 3.571 -8.286 2.690 1.00 0.00 H new ATOM 0 HB VAL A 32 3.821 -10.534 1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.949 -11.699 4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.556 -10.028 4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.940 -10.428 4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.185 -12.299 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.077 -11.063 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.499 -11.069 1.401 1.00 0.00 H new ATOM 411 N ASN A 33 0.733 -8.767 1.140 1.00 0.00 N ATOM 412 CA ASN A 33 0.008 -8.482 -0.086 1.00 0.00 C ATOM 413 C ASN A 33 0.485 -7.143 -0.655 1.00 0.00 C ATOM 414 O ASN A 33 0.032 -6.085 -0.221 1.00 0.00 O ATOM 415 CB ASN A 33 -1.496 -8.376 0.175 1.00 0.00 C ATOM 416 CG ASN A 33 -2.204 -9.689 -0.163 1.00 0.00 C ATOM 417 OD1 ASN A 33 -1.664 -10.773 -0.014 1.00 0.00 O ATOM 418 ND2 ASN A 33 -3.440 -9.533 -0.627 1.00 0.00 N ATOM 0 H ASN A 33 0.165 -9.165 1.888 1.00 0.00 H new ATOM 0 HA ASN A 33 0.196 -9.296 -0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.670 -8.123 1.221 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.917 -7.567 -0.423 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.996 -10.349 -0.882 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.833 -8.597 -0.728 1.00 0.00 H new ATOM 424 N TYR A 34 1.391 -7.234 -1.616 1.00 0.00 N ATOM 425 CA TYR A 34 1.933 -6.044 -2.249 1.00 0.00 C ATOM 426 C TYR A 34 0.953 -5.475 -3.277 1.00 0.00 C ATOM 427 O TYR A 34 0.440 -4.370 -3.107 1.00 0.00 O ATOM 428 CB TYR A 34 3.206 -6.491 -2.969 1.00 0.00 C ATOM 429 CG TYR A 34 3.961 -5.355 -3.663 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.745 -4.494 -2.923 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.857 -5.192 -5.029 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.455 -3.425 -3.576 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.568 -4.123 -5.683 1.00 0.00 C ATOM 434 CZ TYR A 34 5.332 -3.293 -4.924 1.00 0.00 C ATOM 435 OH TYR A 34 6.002 -2.283 -5.541 1.00 0.00 O ATOM 0 H TYR A 34 1.764 -8.114 -1.972 1.00 0.00 H new ATOM 0 HA TYR A 34 2.123 -5.268 -1.507 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.870 -6.968 -2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.945 -7.246 -3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.826 -4.622 -1.854 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.243 -5.866 -5.608 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.071 -2.744 -3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.496 -3.984 -6.752 1.00 0.00 H new ATOM 0 HH TYR A 34 5.822 -2.311 -6.504 1.00 0.00 H new ATOM 444 N ASN A 35 0.724 -6.255 -4.324 1.00 0.00 N ATOM 445 CA ASN A 35 -0.185 -5.843 -5.380 1.00 0.00 C ATOM 446 C ASN A 35 -1.442 -5.232 -4.756 1.00 0.00 C ATOM 447 O ASN A 35 -2.013 -4.289 -5.300 1.00 0.00 O ATOM 448 CB ASN A 35 -0.613 -7.037 -6.235 1.00 0.00 C ATOM 449 CG ASN A 35 0.587 -7.652 -6.960 1.00 0.00 C ATOM 450 OD1 ASN A 35 1.386 -6.969 -7.578 1.00 0.00 O ATOM 451 ND2 ASN A 35 0.665 -8.974 -6.849 1.00 0.00 N ATOM 0 H ASN A 35 1.153 -7.170 -4.463 1.00 0.00 H new ATOM 0 HA ASN A 35 0.333 -5.118 -6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.086 -7.790 -5.604 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.358 -6.718 -6.964 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.429 -9.479 -7.297 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.039 -9.483 -6.316 1.00 0.00 H new ATOM 457 N ALA A 36 -1.835 -5.797 -3.624 1.00 0.00 N ATOM 458 CA ALA A 36 -3.013 -5.320 -2.920 1.00 0.00 C ATOM 459 C ALA A 36 -2.695 -3.983 -2.247 1.00 0.00 C ATOM 460 O ALA A 36 -3.252 -2.951 -2.615 1.00 0.00 O ATOM 461 CB ALA A 36 -3.475 -6.381 -1.919 1.00 0.00 C ATOM 0 H ALA A 36 -1.359 -6.580 -3.177 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.833 -5.151 -3.618 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.359 -6.023 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.718 -7.301 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.678 -6.576 -1.202 1.00 0.00 H new ATOM 467 N ASN A 37 -1.799 -4.046 -1.273 1.00 0.00 N ATOM 468 CA ASN A 37 -1.399 -2.855 -0.545 1.00 0.00 C ATOM 469 C ASN A 37 -1.192 -1.705 -1.533 1.00 0.00 C ATOM 470 O ASN A 37 -1.781 -0.636 -1.381 1.00 0.00 O ATOM 471 CB ASN A 37 -0.082 -3.080 0.202 1.00 0.00 C ATOM 472 CG ASN A 37 -0.273 -4.051 1.368 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.351 -4.193 1.922 1.00 0.00 O ATOM 474 ND2 ASN A 37 0.830 -4.711 1.709 1.00 0.00 N ATOM 0 H ASN A 37 -1.339 -4.905 -0.971 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.184 -2.620 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.667 -3.474 -0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.296 -2.128 0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.806 -5.383 2.476 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.700 -4.545 1.204 1.00 0.00 H new ATOM 480 N LEU A 38 -0.352 -1.964 -2.525 1.00 0.00 N ATOM 481 CA LEU A 38 -0.059 -0.964 -3.538 1.00 0.00 C ATOM 482 C LEU A 38 -1.360 -0.283 -3.968 1.00 0.00 C ATOM 483 O LEU A 38 -1.526 0.921 -3.781 1.00 0.00 O ATOM 484 CB LEU A 38 0.720 -1.588 -4.697 1.00 0.00 C ATOM 485 CG LEU A 38 1.874 -0.753 -5.256 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.436 -1.381 -6.534 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.447 0.700 -5.470 1.00 0.00 C ATOM 0 H LEU A 38 0.135 -2.852 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 38 0.588 -0.187 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.119 -2.547 -4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.022 -1.796 -5.508 1.00 0.00 H new ATOM 0 HG LEU A 38 2.678 -0.746 -4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.255 -0.768 -6.911 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.804 -2.384 -6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.650 -1.439 -7.287 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.286 1.271 -5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.617 0.735 -6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.133 1.131 -4.519 1.00 0.00 H new ATOM 498 N GLN A 39 -2.250 -1.084 -4.535 1.00 0.00 N ATOM 499 CA GLN A 39 -3.531 -0.573 -4.992 1.00 0.00 C ATOM 500 C GLN A 39 -4.193 0.263 -3.895 1.00 0.00 C ATOM 501 O GLN A 39 -4.470 1.445 -4.093 1.00 0.00 O ATOM 502 CB GLN A 39 -4.449 -1.715 -5.439 1.00 0.00 C ATOM 503 CG GLN A 39 -3.878 -2.428 -6.666 1.00 0.00 C ATOM 504 CD GLN A 39 -4.776 -2.220 -7.887 1.00 0.00 C ATOM 505 OE1 GLN A 39 -4.934 -1.121 -8.394 1.00 0.00 O ATOM 506 NE2 GLN A 39 -5.353 -3.332 -8.331 1.00 0.00 N ATOM 0 H GLN A 39 -2.109 -2.083 -4.688 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.356 0.069 -5.855 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.572 -2.428 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.439 -1.322 -5.670 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.877 -2.051 -6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.780 -3.494 -6.459 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.178 -4.220 -7.860 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.970 -3.297 -9.142 1.00 0.00 H new ATOM 513 N ALA A 40 -4.425 -0.383 -2.762 1.00 0.00 N ATOM 514 CA ALA A 40 -5.046 0.287 -1.633 1.00 0.00 C ATOM 515 C ALA A 40 -4.408 1.665 -1.447 1.00 0.00 C ATOM 516 O ALA A 40 -5.108 2.674 -1.376 1.00 0.00 O ATOM 517 CB ALA A 40 -4.918 -0.588 -0.385 1.00 0.00 C ATOM 0 H ALA A 40 -4.194 -1.363 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.110 0.439 -1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.384 -0.084 0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.414 -1.543 -0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.864 -0.761 -0.169 1.00 0.00 H new ATOM 523 N LEU A 41 -3.085 1.663 -1.373 1.00 0.00 N ATOM 524 CA LEU A 41 -2.343 2.901 -1.197 1.00 0.00 C ATOM 525 C LEU A 41 -2.799 3.917 -2.245 1.00 0.00 C ATOM 526 O LEU A 41 -3.375 4.949 -1.905 1.00 0.00 O ATOM 527 CB LEU A 41 -0.838 2.629 -1.217 1.00 0.00 C ATOM 528 CG LEU A 41 -0.259 1.962 0.033 1.00 0.00 C ATOM 529 CD1 LEU A 41 1.121 1.367 -0.252 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.232 2.937 1.212 1.00 0.00 C ATOM 0 H LEU A 41 -2.508 0.824 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.552 3.336 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.614 1.998 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.320 3.575 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.913 1.136 0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.510 0.899 0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.039 0.619 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.799 2.158 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.184 2.438 2.087 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.386 3.798 0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.246 3.270 1.432 1.00 0.00 H new ATOM 541 N ILE A 42 -2.524 3.589 -3.499 1.00 0.00 N ATOM 542 CA ILE A 42 -2.899 4.460 -4.600 1.00 0.00 C ATOM 543 C ILE A 42 -4.351 4.906 -4.421 1.00 0.00 C ATOM 544 O ILE A 42 -4.671 6.080 -4.598 1.00 0.00 O ATOM 545 CB ILE A 42 -2.626 3.778 -5.942 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.136 3.471 -6.108 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.173 4.611 -7.103 1.00 0.00 C ATOM 548 CD1 ILE A 42 -0.915 2.372 -7.149 1.00 0.00 C ATOM 0 H ILE A 42 -2.046 2.732 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.286 5.361 -4.597 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.154 2.825 -5.954 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.606 4.375 -6.410 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.716 3.160 -5.151 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.965 4.103 -8.045 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.250 4.734 -6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.694 5.590 -7.106 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.152 2.173 -7.247 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.426 1.463 -6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.314 2.696 -8.110 1.00 0.00 H new ATOM 559 N ALA A 43 -5.193 3.944 -4.072 1.00 0.00 N ATOM 560 CA ALA A 43 -6.604 4.222 -3.866 1.00 0.00 C ATOM 561 C ALA A 43 -6.756 5.304 -2.797 1.00 0.00 C ATOM 562 O ALA A 43 -7.661 6.135 -2.873 1.00 0.00 O ATOM 563 CB ALA A 43 -7.330 2.927 -3.493 1.00 0.00 C ATOM 0 H ALA A 43 -4.925 2.971 -3.927 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.059 4.599 -4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.389 3.135 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.217 2.201 -4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.902 2.521 -2.576 1.00 0.00 H new ATOM 569 N THR A 44 -5.857 5.261 -1.824 1.00 0.00 N ATOM 570 CA THR A 44 -5.880 6.228 -0.740 1.00 0.00 C ATOM 571 C THR A 44 -4.746 7.242 -0.907 1.00 0.00 C ATOM 572 O THR A 44 -4.387 7.937 0.042 1.00 0.00 O ATOM 573 CB THR A 44 -5.819 5.460 0.582 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.530 4.853 0.571 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.788 4.275 0.615 1.00 0.00 C ATOM 0 H THR A 44 -5.108 4.571 -1.764 1.00 0.00 H new ATOM 0 HA THR A 44 -6.801 6.811 -0.750 1.00 0.00 H new ATOM 0 HB THR A 44 -6.044 6.137 1.406 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.085 5.045 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.705 3.764 1.574 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.808 4.635 0.483 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.541 3.581 -0.188 1.00 0.00 H new ATOM 583 N ASP A 45 -4.214 7.294 -2.119 1.00 0.00 N ATOM 584 CA ASP A 45 -3.128 8.211 -2.421 1.00 0.00 C ATOM 585 C ASP A 45 -2.140 8.226 -1.253 1.00 0.00 C ATOM 586 O ASP A 45 -1.728 9.293 -0.799 1.00 0.00 O ATOM 587 CB ASP A 45 -3.650 9.635 -2.619 1.00 0.00 C ATOM 588 CG ASP A 45 -4.170 9.944 -4.023 1.00 0.00 C ATOM 589 OD1 ASP A 45 -3.599 9.374 -4.979 1.00 0.00 O ATOM 590 OD2 ASP A 45 -5.126 10.744 -4.112 1.00 0.00 O ATOM 0 H ASP A 45 -4.515 6.716 -2.904 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.645 7.874 -3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.452 9.814 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.849 10.335 -2.382 1.00 0.00 H new ATOM 594 N GLY A 46 -1.788 7.032 -0.801 1.00 0.00 N ATOM 595 CA GLY A 46 -0.856 6.894 0.305 1.00 0.00 C ATOM 596 C GLY A 46 -1.542 7.188 1.640 1.00 0.00 C ATOM 597 O GLY A 46 -1.523 8.323 2.116 1.00 0.00 O ATOM 0 H GLY A 46 -2.132 6.150 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.447 5.884 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.017 7.576 0.165 1.00 0.00 H new ATOM 601 N ASP A 47 -2.133 6.147 2.208 1.00 0.00 N ATOM 602 CA ASP A 47 -2.824 6.279 3.478 1.00 0.00 C ATOM 603 C ASP A 47 -2.901 4.910 4.157 1.00 0.00 C ATOM 604 O ASP A 47 -3.891 4.196 4.012 1.00 0.00 O ATOM 605 CB ASP A 47 -4.253 6.788 3.278 1.00 0.00 C ATOM 606 CG ASP A 47 -4.817 7.606 4.442 1.00 0.00 C ATOM 607 OD1 ASP A 47 -5.335 6.969 5.384 1.00 0.00 O ATOM 608 OD2 ASP A 47 -4.717 8.850 4.362 1.00 0.00 O ATOM 0 H ASP A 47 -2.147 5.208 1.811 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.270 6.991 4.090 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.282 7.400 2.376 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.906 5.933 3.104 1.00 0.00 H new ATOM 612 N THR A 48 -1.841 4.585 4.883 1.00 0.00 N ATOM 613 CA THR A 48 -1.776 3.314 5.585 1.00 0.00 C ATOM 614 C THR A 48 -3.077 3.060 6.349 1.00 0.00 C ATOM 615 O THR A 48 -3.654 1.976 6.258 1.00 0.00 O ATOM 616 CB THR A 48 -0.538 3.332 6.483 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.494 4.664 6.987 1.00 0.00 O ATOM 618 CG2 THR A 48 0.763 3.192 5.689 1.00 0.00 C ATOM 0 H THR A 48 -1.021 5.180 5.000 1.00 0.00 H new ATOM 0 HA THR A 48 -1.677 2.482 4.888 1.00 0.00 H new ATOM 0 HB THR A 48 -0.607 2.525 7.213 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.279 4.764 7.581 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.611 3.211 6.374 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.757 2.248 5.144 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.849 4.018 4.983 1.00 0.00 H new ATOM 626 N ASN A 49 -3.502 4.075 7.085 1.00 0.00 N ATOM 627 CA ASN A 49 -4.724 3.976 7.866 1.00 0.00 C ATOM 628 C ASN A 49 -5.846 3.433 6.979 1.00 0.00 C ATOM 629 O ASN A 49 -6.331 2.323 7.194 1.00 0.00 O ATOM 630 CB ASN A 49 -5.155 5.346 8.390 1.00 0.00 C ATOM 631 CG ASN A 49 -5.332 5.321 9.910 1.00 0.00 C ATOM 632 OD1 ASN A 49 -4.521 4.785 10.647 1.00 0.00 O ATOM 633 ND2 ASN A 49 -6.436 5.928 10.337 1.00 0.00 N ATOM 0 H ASN A 49 -3.022 4.972 7.158 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.534 3.312 8.709 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.410 6.094 8.119 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.091 5.643 7.916 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -6.645 5.964 11.335 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.074 6.357 9.667 1.00 0.00 H new ATOM 639 N ALA A 50 -6.227 4.242 6.000 1.00 0.00 N ATOM 640 CA ALA A 50 -7.284 3.858 5.081 1.00 0.00 C ATOM 641 C ALA A 50 -6.936 2.509 4.447 1.00 0.00 C ATOM 642 O ALA A 50 -7.759 1.595 4.431 1.00 0.00 O ATOM 643 CB ALA A 50 -7.479 4.959 4.038 1.00 0.00 C ATOM 0 H ALA A 50 -5.822 5.161 5.824 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.229 3.740 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.272 4.671 3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.752 5.889 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.552 5.104 3.484 1.00 0.00 H new ATOM 649 N ALA A 51 -5.716 2.428 3.938 1.00 0.00 N ATOM 650 CA ALA A 51 -5.248 1.207 3.303 1.00 0.00 C ATOM 651 C ALA A 51 -5.568 0.014 4.207 1.00 0.00 C ATOM 652 O ALA A 51 -6.152 -0.971 3.756 1.00 0.00 O ATOM 653 CB ALA A 51 -3.752 1.327 3.004 1.00 0.00 C ATOM 0 H ALA A 51 -5.036 3.188 3.952 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.758 1.048 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.402 0.411 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.581 2.171 2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.206 1.484 3.935 1.00 0.00 H new ATOM 659 N ILE A 52 -5.172 0.141 5.465 1.00 0.00 N ATOM 660 CA ILE A 52 -5.410 -0.914 6.435 1.00 0.00 C ATOM 661 C ILE A 52 -6.912 -1.198 6.515 1.00 0.00 C ATOM 662 O ILE A 52 -7.359 -2.292 6.174 1.00 0.00 O ATOM 663 CB ILE A 52 -4.778 -0.556 7.781 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.252 -0.519 7.679 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.257 -1.505 8.882 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.677 0.657 8.470 1.00 0.00 C ATOM 0 H ILE A 52 -4.688 0.959 5.835 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.927 -1.839 6.119 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.106 0.447 8.056 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.836 -1.453 8.056 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.956 -0.438 6.633 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.792 -1.228 9.828 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.341 -1.436 8.976 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.979 -2.528 8.627 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.591 0.659 8.380 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.076 1.591 8.075 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.954 0.560 9.520 1.00 0.00 H new ATOM 677 N TYR A 53 -7.648 -0.194 6.969 1.00 0.00 N ATOM 678 CA TYR A 53 -9.089 -0.323 7.098 1.00 0.00 C ATOM 679 C TYR A 53 -9.685 -1.053 5.894 1.00 0.00 C ATOM 680 O TYR A 53 -10.478 -1.980 6.055 1.00 0.00 O ATOM 681 CB TYR A 53 -9.638 1.105 7.137 1.00 0.00 C ATOM 682 CG TYR A 53 -11.159 1.191 6.997 1.00 0.00 C ATOM 683 CD1 TYR A 53 -11.973 0.592 7.937 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.717 1.868 5.931 1.00 0.00 C ATOM 685 CE1 TYR A 53 -13.405 0.673 7.805 1.00 0.00 C ATOM 686 CE2 TYR A 53 -13.148 1.949 5.799 1.00 0.00 C ATOM 687 CZ TYR A 53 -13.922 1.347 6.743 1.00 0.00 C ATOM 688 OH TYR A 53 -15.274 1.424 6.617 1.00 0.00 O ATOM 0 H TYR A 53 -7.273 0.712 7.252 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.344 -0.894 7.991 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -9.343 1.571 8.077 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -9.176 1.683 6.336 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.536 0.063 8.771 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -11.080 2.337 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -14.054 0.209 8.533 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -13.597 2.475 4.970 1.00 0.00 H new ATOM 0 HH TYR A 53 -15.499 1.936 5.812 1.00 0.00 H new ATOM 697 N LYS A 54 -9.281 -0.609 4.713 1.00 0.00 N ATOM 698 CA LYS A 54 -9.765 -1.209 3.482 1.00 0.00 C ATOM 699 C LYS A 54 -9.379 -2.689 3.454 1.00 0.00 C ATOM 700 O LYS A 54 -10.247 -3.559 3.386 1.00 0.00 O ATOM 701 CB LYS A 54 -9.265 -0.421 2.269 1.00 0.00 C ATOM 702 CG LYS A 54 -10.247 0.691 1.895 1.00 0.00 C ATOM 703 CD LYS A 54 -9.508 1.913 1.346 1.00 0.00 C ATOM 704 CE LYS A 54 -10.487 2.918 0.736 1.00 0.00 C ATOM 705 NZ LYS A 54 -11.382 3.468 1.780 1.00 0.00 N ATOM 0 H LYS A 54 -8.623 0.160 4.583 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.853 -1.162 3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.288 0.010 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.133 -1.095 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.952 0.323 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.829 0.977 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.943 2.390 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.787 1.598 0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.936 3.728 0.258 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.079 2.433 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.971 4.221 1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.993 2.711 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.811 3.859 2.556 1.00 0.00 H new ATOM 715 N LEU A 55 -8.078 -2.929 3.510 1.00 0.00 N ATOM 716 CA LEU A 55 -7.566 -4.290 3.492 1.00 0.00 C ATOM 717 C LEU A 55 -8.381 -5.148 4.463 1.00 0.00 C ATOM 718 O LEU A 55 -9.028 -6.110 4.054 1.00 0.00 O ATOM 719 CB LEU A 55 -6.063 -4.301 3.774 1.00 0.00 C ATOM 720 CG LEU A 55 -5.176 -3.671 2.699 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.774 -3.387 3.243 1.00 0.00 C ATOM 722 CD2 LEU A 55 -5.136 -4.540 1.440 1.00 0.00 C ATOM 0 H LEU A 55 -7.362 -2.205 3.568 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.683 -4.729 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.886 -3.780 4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.748 -5.334 3.918 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.613 -2.714 2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.163 -2.939 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.843 -2.700 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.316 -4.320 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.498 -4.068 0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.737 -5.523 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.144 -4.648 1.040 1.00 0.00 H new ATOM 733 N LYS A 56 -8.321 -4.768 5.732 1.00 0.00 N ATOM 734 CA LYS A 56 -9.043 -5.491 6.765 1.00 0.00 C ATOM 735 C LYS A 56 -10.434 -5.859 6.244 1.00 0.00 C ATOM 736 O LYS A 56 -10.769 -7.039 6.137 1.00 0.00 O ATOM 737 CB LYS A 56 -9.067 -4.687 8.066 1.00 0.00 C ATOM 738 CG LYS A 56 -7.693 -4.698 8.742 1.00 0.00 C ATOM 739 CD LYS A 56 -7.777 -5.310 10.142 1.00 0.00 C ATOM 740 CE LYS A 56 -7.818 -4.219 11.214 1.00 0.00 C ATOM 741 NZ LYS A 56 -9.041 -3.400 11.075 1.00 0.00 N ATOM 0 H LYS A 56 -7.783 -3.969 6.067 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.533 -6.424 7.004 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.366 -3.660 7.858 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.813 -5.105 8.742 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.989 -5.266 8.134 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.308 -3.680 8.808 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.668 -5.933 10.218 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.918 -5.960 10.311 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.788 -4.673 12.204 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.936 -3.584 11.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.095 -2.720 11.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.013 -2.885 10.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.877 -4.018 11.095 1.00 0.00 H new ATOM 751 N SER A 57 -11.208 -4.829 5.935 1.00 0.00 N ATOM 752 CA SER A 57 -12.554 -5.029 5.429 1.00 0.00 C ATOM 753 C SER A 57 -12.574 -6.198 4.441 1.00 0.00 C ATOM 754 O SER A 57 -13.271 -7.188 4.660 1.00 0.00 O ATOM 755 CB SER A 57 -13.087 -3.760 4.760 1.00 0.00 C ATOM 756 OG SER A 57 -13.316 -2.717 5.702 1.00 0.00 O ATOM 0 H SER A 57 -10.928 -3.853 6.026 1.00 0.00 H new ATOM 0 HA SER A 57 -13.204 -5.263 6.272 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.375 -3.420 4.008 1.00 0.00 H new ATOM 0 HB3 SER A 57 -14.016 -3.988 4.238 1.00 0.00 H new ATOM 0 HG SER A 57 -12.460 -2.320 5.965 1.00 0.00 H new