USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 Set 1.1: A 18 HIS : no HD1:sc= -49.2! C(o=-58!,f=-52!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -8.33! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0894 USER MOD Single : A 17 ASN : amide:sc= -0.833 K(o=-0.83,f=-2.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.0406) USER MOD Single : A 50 SER OG : rot 13:sc= 0.356 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.325 K(o=-0.33,f=-2.6!) USER MOD Single : A 59 LYS NZ :NH3+ 149:sc= -0.693 (180deg=-1.71!) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -9.884 -5.181 -1.757 1.00 0.00 N ATOM 145 CA ARG A 12 -9.781 -5.573 -0.357 1.00 0.00 C ATOM 146 C ARG A 12 -8.319 -5.635 0.071 1.00 0.00 C ATOM 147 O ARG A 12 -7.506 -6.310 -0.560 1.00 0.00 O ATOM 148 CB ARG A 12 -10.460 -6.926 -0.128 1.00 0.00 C ATOM 149 CG ARG A 12 -11.652 -6.852 0.812 1.00 0.00 C ATOM 150 CD ARG A 12 -12.837 -6.166 0.154 1.00 0.00 C ATOM 151 NE ARG A 12 -13.127 -6.718 -1.168 1.00 0.00 N ATOM 152 CZ ARG A 12 -13.657 -7.922 -1.368 1.00 0.00 C ATOM 153 NH1 ARG A 12 -13.966 -8.699 -0.337 1.00 0.00 N ATOM 154 NH2 ARG A 12 -13.881 -8.350 -2.602 1.00 0.00 N ATOM 0 HA ARG A 12 -10.290 -4.824 0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.788 -7.327 -1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.730 -7.627 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.937 -7.858 1.120 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -11.372 -6.310 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -13.715 -6.271 0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.634 -5.099 0.064 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.910 -6.147 -1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -13.797 -8.374 0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -14.372 -9.621 -0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -13.647 -7.757 -3.398 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -14.287 -9.273 -2.756 1.00 0.00 H new ATOM 168 N VAL A 13 -7.989 -4.916 1.138 1.00 0.00 N ATOM 169 CA VAL A 13 -6.622 -4.881 1.639 1.00 0.00 C ATOM 170 C VAL A 13 -6.193 -6.235 2.196 1.00 0.00 C ATOM 171 O VAL A 13 -6.687 -6.673 3.229 1.00 0.00 O ATOM 172 CB VAL A 13 -6.443 -3.799 2.725 1.00 0.00 C ATOM 173 CG1 VAL A 13 -7.320 -4.095 3.933 1.00 0.00 C ATOM 174 CG2 VAL A 13 -4.980 -3.686 3.129 1.00 0.00 C ATOM 0 H VAL A 13 -8.649 -4.350 1.672 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.987 -4.634 0.789 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.757 -2.841 2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.177 -3.319 4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.366 -4.115 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.046 -5.063 4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.872 -2.918 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.636 -4.643 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.382 -3.416 2.259 1.00 0.00 H new ATOM 184 N THR A 14 -5.250 -6.865 1.493 1.00 0.00 N ATOM 185 CA THR A 14 -4.678 -8.166 1.861 1.00 0.00 C ATOM 186 C THR A 14 -3.973 -8.763 0.644 1.00 0.00 C ATOM 187 O THR A 14 -3.590 -8.030 -0.270 1.00 0.00 O ATOM 188 CB THR A 14 -5.726 -9.149 2.402 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.931 -9.077 1.657 1.00 0.00 O ATOM 190 CG2 THR A 14 -6.061 -8.935 3.863 1.00 0.00 C ATOM 0 H THR A 14 -4.854 -6.480 0.636 1.00 0.00 H new ATOM 0 HA THR A 14 -3.967 -7.997 2.670 1.00 0.00 H new ATOM 0 HB THR A 14 -5.267 -10.132 2.299 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.580 -9.714 2.022 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.808 -9.665 4.176 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.160 -9.057 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.457 -7.929 4.002 1.00 0.00 H new ATOM 198 N CYS A 15 -3.766 -10.079 0.631 1.00 0.00 N ATOM 199 CA CYS A 15 -3.070 -10.711 -0.482 1.00 0.00 C ATOM 200 C CYS A 15 -3.978 -11.549 -1.382 1.00 0.00 C ATOM 201 O CYS A 15 -4.792 -12.340 -0.901 1.00 0.00 O ATOM 202 CB CYS A 15 -1.926 -11.570 0.035 1.00 0.00 C ATOM 203 SG CYS A 15 -0.436 -11.464 -1.001 1.00 0.00 S ATOM 0 H CYS A 15 -4.066 -10.718 1.368 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.687 -9.898 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.678 -11.263 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.253 -12.608 0.087 1.00 0.00 H new ATOM 208 N PRO A 16 -3.802 -11.412 -2.723 1.00 0.00 N ATOM 209 CA PRO A 16 -4.559 -12.181 -3.727 1.00 0.00 C ATOM 210 C PRO A 16 -4.047 -13.618 -3.809 1.00 0.00 C ATOM 211 O PRO A 16 -4.376 -14.375 -4.723 1.00 0.00 O ATOM 212 CB PRO A 16 -4.249 -11.442 -5.023 1.00 0.00 C ATOM 213 CG PRO A 16 -2.862 -10.957 -4.810 1.00 0.00 C ATOM 214 CD PRO A 16 -2.813 -10.526 -3.374 1.00 0.00 C ATOM 0 HA PRO A 16 -5.623 -12.248 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.317 -12.101 -5.889 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.942 -10.618 -5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.135 -11.744 -5.010 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.627 -10.128 -5.478 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.817 -10.653 -2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.077 -9.475 -3.260 1.00 0.00 H new ATOM 222 N ASN A 17 -3.276 -13.971 -2.805 1.00 0.00 N ATOM 223 CA ASN A 17 -2.712 -15.297 -2.639 1.00 0.00 C ATOM 224 C ASN A 17 -2.998 -15.713 -1.208 1.00 0.00 C ATOM 225 O ASN A 17 -3.352 -16.860 -0.928 1.00 0.00 O ATOM 226 CB ASN A 17 -1.207 -15.296 -2.924 1.00 0.00 C ATOM 227 CG ASN A 17 -0.796 -16.404 -3.871 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.592 -17.285 -4.202 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.455 -16.367 -4.316 1.00 0.00 N ATOM 0 H ASN A 17 -3.015 -13.327 -2.059 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.156 -16.000 -3.344 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.922 -14.334 -3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.663 -15.404 -1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.790 -17.086 -4.957 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.081 -15.619 -4.016 1.00 0.00 H new ATOM 236 N HIS A 18 -2.909 -14.740 -0.315 1.00 0.00 N ATOM 237 CA HIS A 18 -3.213 -14.948 1.077 1.00 0.00 C ATOM 238 C HIS A 18 -4.098 -13.833 1.596 1.00 0.00 C ATOM 239 O HIS A 18 -3.612 -12.853 2.164 1.00 0.00 O ATOM 240 CB HIS A 18 -1.979 -15.022 1.943 1.00 0.00 C ATOM 241 CG HIS A 18 -0.778 -14.430 1.360 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.440 -14.589 0.067 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.096 -13.584 1.933 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.606 -13.848 -0.143 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.981 -13.220 0.967 1.00 0.00 N ATOM 0 H HIS A 18 -2.624 -13.788 -0.542 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.726 -15.908 1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.188 -14.524 2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.776 -16.068 2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.095 -13.257 2.962 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.106 -13.754 -1.096 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.776 -12.590 1.073 1.00 0.00 H new ATOM 253 N PRO A 19 -5.417 -13.976 1.442 1.00 0.00 N ATOM 254 CA PRO A 19 -6.356 -12.983 1.934 1.00 0.00 C ATOM 255 C PRO A 19 -6.152 -12.748 3.426 1.00 0.00 C ATOM 256 O PRO A 19 -6.518 -11.704 3.958 1.00 0.00 O ATOM 257 CB PRO A 19 -7.734 -13.600 1.655 1.00 0.00 C ATOM 258 CG PRO A 19 -7.476 -15.044 1.364 1.00 0.00 C ATOM 259 CD PRO A 19 -6.086 -15.119 0.810 1.00 0.00 C ATOM 0 HA PRO A 19 -6.234 -12.011 1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.396 -13.485 2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.219 -13.110 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.567 -15.645 2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.201 -15.432 0.649 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.601 -16.061 1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.080 -15.040 -0.277 1.00 0.00 H new ATOM 267 N ASP A 20 -5.577 -13.748 4.096 1.00 0.00 N ATOM 268 CA ASP A 20 -5.331 -13.673 5.530 1.00 0.00 C ATOM 269 C ASP A 20 -3.940 -13.118 5.859 1.00 0.00 C ATOM 270 O ASP A 20 -3.760 -12.496 6.904 1.00 0.00 O ATOM 271 CB ASP A 20 -5.498 -15.056 6.163 1.00 0.00 C ATOM 272 CG ASP A 20 -6.936 -15.537 6.133 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.685 -15.231 7.083 1.00 0.00 O ATOM 274 OD2 ASP A 20 -7.312 -16.220 5.157 1.00 0.00 O ATOM 0 H ASP A 20 -5.273 -14.620 3.663 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.064 -12.981 5.945 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.867 -15.772 5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.150 -15.024 7.195 1.00 0.00 H new ATOM 279 N ALA A 21 -2.951 -13.350 4.988 1.00 0.00 N ATOM 280 CA ALA A 21 -1.594 -12.857 5.261 1.00 0.00 C ATOM 281 C ALA A 21 -1.334 -11.473 4.647 1.00 0.00 C ATOM 282 O ALA A 21 -0.534 -11.295 3.733 1.00 0.00 O ATOM 283 CB ALA A 21 -0.523 -13.867 4.880 1.00 0.00 C ATOM 0 H ALA A 21 -3.057 -13.861 4.112 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.529 -12.729 6.342 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.461 -13.455 5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.669 -14.784 5.450 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.593 -14.087 3.815 1.00 0.00 H new ATOM 289 N ILE A 22 -2.133 -10.559 5.144 1.00 0.00 N ATOM 290 CA ILE A 22 -2.135 -9.159 4.704 1.00 0.00 C ATOM 291 C ILE A 22 -0.703 -8.679 4.339 1.00 0.00 C ATOM 292 O ILE A 22 0.254 -8.941 5.069 1.00 0.00 O ATOM 293 CB ILE A 22 -2.700 -8.224 5.786 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.875 -8.879 6.520 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.118 -6.920 5.141 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.580 -7.951 7.489 1.00 0.00 C ATOM 0 H ILE A 22 -2.815 -10.756 5.877 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.773 -9.117 3.821 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.928 -8.025 6.530 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.596 -9.239 5.786 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.512 -9.751 7.064 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.520 -6.250 5.901 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.253 -6.454 4.668 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.882 -7.115 4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.400 -8.483 7.971 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.874 -7.610 8.246 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.974 -7.091 6.948 1.00 0.00 H new ATOM 308 N LEU A 23 -0.583 -7.956 3.217 1.00 0.00 N ATOM 309 CA LEU A 23 0.698 -7.422 2.773 1.00 0.00 C ATOM 310 C LEU A 23 1.210 -6.369 3.732 1.00 0.00 C ATOM 311 O LEU A 23 0.497 -5.457 4.117 1.00 0.00 O ATOM 312 CB LEU A 23 0.565 -6.791 1.391 1.00 0.00 C ATOM 313 CG LEU A 23 0.975 -7.681 0.230 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.246 -8.173 -0.511 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.911 -6.937 -0.704 1.00 0.00 C ATOM 0 H LEU A 23 -1.365 -7.730 2.603 1.00 0.00 H new ATOM 0 HA LEU A 23 1.401 -8.254 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.472 -6.487 1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.169 -5.884 1.364 1.00 0.00 H new ATOM 0 HG LEU A 23 1.507 -8.547 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.063 -8.809 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.878 -8.744 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.805 -7.321 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.195 -7.589 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.407 -6.053 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.804 -6.633 -0.158 1.00 0.00 H new ATOM 327 N VAL A 24 2.430 -6.531 4.158 1.00 0.00 N ATOM 328 CA VAL A 24 2.998 -5.603 5.108 1.00 0.00 C ATOM 329 C VAL A 24 3.519 -4.343 4.441 1.00 0.00 C ATOM 330 O VAL A 24 3.884 -4.337 3.272 1.00 0.00 O ATOM 331 CB VAL A 24 4.071 -6.281 5.941 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.458 -5.414 7.131 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.538 -7.633 6.381 1.00 0.00 C ATOM 0 H VAL A 24 3.050 -7.288 3.869 1.00 0.00 H new ATOM 0 HA VAL A 24 2.197 -5.287 5.777 1.00 0.00 H new ATOM 0 HB VAL A 24 4.977 -6.423 5.352 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.228 -5.919 7.714 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.841 -4.458 6.775 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.582 -5.244 7.757 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.291 -8.143 6.983 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.634 -7.492 6.974 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.306 -8.236 5.503 1.00 0.00 H new ATOM 343 N GLU A 25 3.508 -3.278 5.217 1.00 0.00 N ATOM 344 CA GLU A 25 3.935 -1.970 4.753 1.00 0.00 C ATOM 345 C GLU A 25 5.394 -1.961 4.421 1.00 0.00 C ATOM 346 O GLU A 25 6.229 -1.763 5.298 1.00 0.00 O ATOM 347 CB GLU A 25 3.629 -0.906 5.810 1.00 0.00 C ATOM 348 CG GLU A 25 2.934 0.324 5.251 1.00 0.00 C ATOM 349 CD GLU A 25 3.907 1.434 4.906 1.00 0.00 C ATOM 350 OE1 GLU A 25 4.989 1.127 4.361 1.00 0.00 O ATOM 351 OE2 GLU A 25 3.587 2.610 5.180 1.00 0.00 O ATOM 0 H GLU A 25 3.202 -3.294 6.190 1.00 0.00 H new ATOM 0 HA GLU A 25 3.380 -1.740 3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.002 -1.346 6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.560 -0.601 6.287 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.373 0.046 4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.212 0.692 5.980 1.00 0.00 H new ATOM 358 N ASP A 26 5.704 -2.181 3.150 1.00 0.00 N ATOM 359 CA ASP A 26 7.086 -2.194 2.728 1.00 0.00 C ATOM 360 C ASP A 26 7.317 -2.852 1.369 1.00 0.00 C ATOM 361 O ASP A 26 6.400 -3.352 0.722 1.00 0.00 O ATOM 362 CB ASP A 26 7.915 -2.930 3.755 1.00 0.00 C ATOM 363 CG ASP A 26 7.253 -4.199 4.256 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.290 -4.662 3.607 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.697 -4.730 5.294 1.00 0.00 O ATOM 0 H ASP A 26 5.024 -2.350 2.408 1.00 0.00 H new ATOM 0 HA ASP A 26 7.381 -1.149 2.634 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.883 -3.180 3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.106 -2.269 4.600 1.00 0.00 H new ATOM 370 N TYR A 27 8.587 -2.863 0.980 1.00 0.00 N ATOM 371 CA TYR A 27 9.050 -3.464 -0.270 1.00 0.00 C ATOM 372 C TYR A 27 10.406 -2.905 -0.632 1.00 0.00 C ATOM 373 O TYR A 27 10.524 -2.054 -1.514 1.00 0.00 O ATOM 374 CB TYR A 27 8.088 -3.233 -1.438 1.00 0.00 C ATOM 375 CG TYR A 27 8.772 -3.144 -2.801 1.00 0.00 C ATOM 376 CD1 TYR A 27 9.690 -4.109 -3.196 1.00 0.00 C ATOM 377 CD2 TYR A 27 8.514 -2.093 -3.681 1.00 0.00 C ATOM 378 CE1 TYR A 27 10.327 -4.036 -4.421 1.00 0.00 C ATOM 379 CE2 TYR A 27 9.144 -2.017 -4.909 1.00 0.00 C ATOM 380 CZ TYR A 27 10.049 -2.991 -5.273 1.00 0.00 C ATOM 381 OH TYR A 27 10.680 -2.916 -6.493 1.00 0.00 O ATOM 0 H TYR A 27 9.338 -2.448 1.532 1.00 0.00 H new ATOM 0 HA TYR A 27 9.105 -4.539 -0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.360 -4.044 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.533 -2.312 -1.261 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.910 -4.933 -2.533 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.809 -1.325 -3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.039 -4.795 -4.708 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.928 -1.199 -5.580 1.00 0.00 H new ATOM 0 HH TYR A 27 10.371 -2.119 -6.973 1.00 0.00 H new ATOM 391 N ARG A 28 11.444 -3.387 0.030 1.00 0.00 N ATOM 392 CA ARG A 28 12.796 -2.932 -0.266 1.00 0.00 C ATOM 393 C ARG A 28 12.886 -1.402 -0.331 1.00 0.00 C ATOM 394 O ARG A 28 13.842 -0.859 -0.886 1.00 0.00 O ATOM 395 CB ARG A 28 13.223 -3.527 -1.607 1.00 0.00 C ATOM 396 CG ARG A 28 14.027 -4.813 -1.482 1.00 0.00 C ATOM 397 CD ARG A 28 13.173 -5.968 -0.979 1.00 0.00 C ATOM 398 NE ARG A 28 12.030 -6.233 -1.850 1.00 0.00 N ATOM 399 CZ ARG A 28 12.131 -6.752 -3.073 1.00 0.00 C ATOM 400 NH1 ARG A 28 13.319 -7.066 -3.573 1.00 0.00 N ATOM 401 NH2 ARG A 28 11.040 -6.964 -3.794 1.00 0.00 N ATOM 0 H ARG A 28 11.381 -4.087 0.769 1.00 0.00 H new ATOM 0 HA ARG A 28 13.456 -3.263 0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.334 -3.723 -2.206 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.816 -2.790 -2.148 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.452 -5.071 -2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.862 -4.655 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.787 -6.866 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.817 -5.743 0.026 1.00 0.00 H new ATOM 0 HE ARG A 28 11.099 -6.007 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.162 -6.910 -3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.389 -7.463 -4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.123 -6.730 -3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.117 -7.361 -4.730 1.00 0.00 H new ATOM 415 N ALA A 29 11.883 -0.716 0.226 1.00 0.00 N ATOM 416 CA ALA A 29 11.830 0.746 0.226 1.00 0.00 C ATOM 417 C ALA A 29 10.396 1.222 0.431 1.00 0.00 C ATOM 418 O ALA A 29 10.062 1.776 1.477 1.00 0.00 O ATOM 419 CB ALA A 29 12.388 1.320 -1.071 1.00 0.00 C ATOM 0 H ALA A 29 11.088 -1.158 0.688 1.00 0.00 H new ATOM 0 HA ALA A 29 12.448 1.103 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.335 2.408 -1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.427 1.011 -1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.802 0.952 -1.913 1.00 0.00 H new ATOM 425 N GLY A 30 9.546 0.988 -0.569 1.00 0.00 N ATOM 426 CA GLY A 30 8.153 1.388 -0.459 1.00 0.00 C ATOM 427 C GLY A 30 7.208 0.350 -1.024 1.00 0.00 C ATOM 428 O GLY A 30 7.663 -0.637 -1.576 1.00 0.00 O ATOM 0 H GLY A 30 9.796 0.532 -1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 30 7.910 1.564 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.007 2.332 -0.983 1.00 0.00 H new ATOM 432 N ASP A 31 5.894 0.544 -0.832 1.00 0.00 N ATOM 433 CA ASP A 31 4.874 -0.422 -1.271 1.00 0.00 C ATOM 434 C ASP A 31 4.694 -1.429 -0.141 1.00 0.00 C ATOM 435 O ASP A 31 5.256 -1.214 0.930 1.00 0.00 O ATOM 436 CB ASP A 31 5.256 -1.115 -2.583 1.00 0.00 C ATOM 437 CG ASP A 31 5.577 -0.129 -3.690 1.00 0.00 C ATOM 438 OD1 ASP A 31 5.726 1.076 -3.393 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.682 -0.563 -4.857 1.00 0.00 O ATOM 0 H ASP A 31 5.510 1.369 -0.371 1.00 0.00 H new ATOM 0 HA ASP A 31 3.938 0.096 -1.479 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.119 -1.758 -2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.437 -1.759 -2.901 1.00 0.00 H new ATOM 444 N MET A 32 3.922 -2.517 -0.311 1.00 0.00 N ATOM 445 CA MET A 32 3.738 -3.465 0.766 1.00 0.00 C ATOM 446 C MET A 32 4.180 -4.859 0.317 1.00 0.00 C ATOM 447 O MET A 32 4.032 -5.237 -0.836 1.00 0.00 O ATOM 448 CB MET A 32 2.262 -3.497 1.178 1.00 0.00 C ATOM 449 CG MET A 32 1.713 -2.139 1.582 1.00 0.00 C ATOM 450 SD MET A 32 -0.088 -2.109 1.637 1.00 0.00 S ATOM 451 CE MET A 32 -0.373 -2.105 3.406 1.00 0.00 C ATOM 0 H MET A 32 3.429 -2.746 -1.174 1.00 0.00 H new ATOM 0 HA MET A 32 4.344 -3.158 1.618 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.671 -3.887 0.349 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.141 -4.191 2.010 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.107 -1.868 2.561 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.064 -1.385 0.878 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.440 -2.213 3.603 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.166 -2.935 3.863 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.019 -1.165 3.829 1.00 0.00 H new ATOM 461 N ILE A 33 4.780 -5.584 1.226 1.00 0.00 N ATOM 462 CA ILE A 33 5.308 -6.908 0.954 1.00 0.00 C ATOM 463 C ILE A 33 4.426 -7.996 1.566 1.00 0.00 C ATOM 464 O ILE A 33 4.164 -8.027 2.767 1.00 0.00 O ATOM 465 CB ILE A 33 6.752 -6.961 1.492 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.659 -7.771 0.572 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.788 -7.490 2.908 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.235 -9.204 0.416 1.00 0.00 C ATOM 0 H ILE A 33 4.920 -5.274 2.188 1.00 0.00 H new ATOM 0 HA ILE A 33 5.313 -7.098 -0.119 1.00 0.00 H new ATOM 0 HB ILE A 33 7.135 -5.941 1.511 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.681 -7.299 -0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.676 -7.743 0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.819 -7.516 3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.200 -6.839 3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.371 -8.497 2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.927 -9.717 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.241 -9.693 1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.230 -9.242 -0.004 1.00 0.00 H new ATOM 480 N CYS A 34 3.930 -8.860 0.704 1.00 0.00 N ATOM 481 CA CYS A 34 3.076 -9.941 1.132 1.00 0.00 C ATOM 482 C CYS A 34 3.929 -11.015 1.790 1.00 0.00 C ATOM 483 O CYS A 34 4.618 -11.761 1.120 1.00 0.00 O ATOM 484 CB CYS A 34 2.348 -10.461 -0.072 1.00 0.00 C ATOM 485 SG CYS A 34 0.786 -11.268 0.285 1.00 0.00 S ATOM 0 H CYS A 34 4.106 -8.831 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 34 2.342 -9.607 1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.165 -9.631 -0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.995 -11.166 -0.594 1.00 0.00 H new ATOM 490 N PRO A 35 3.898 -11.114 3.121 1.00 0.00 N ATOM 491 CA PRO A 35 4.716 -12.085 3.853 1.00 0.00 C ATOM 492 C PRO A 35 4.465 -13.534 3.479 1.00 0.00 C ATOM 493 O PRO A 35 5.101 -14.412 4.029 1.00 0.00 O ATOM 494 CB PRO A 35 4.320 -11.852 5.318 1.00 0.00 C ATOM 495 CG PRO A 35 3.007 -11.153 5.256 1.00 0.00 C ATOM 496 CD PRO A 35 3.070 -10.303 4.024 1.00 0.00 C ATOM 0 HA PRO A 35 5.772 -11.934 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.240 -12.794 5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.064 -11.248 5.837 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.184 -11.866 5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.843 -10.545 6.146 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.080 -10.116 3.609 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.520 -9.331 4.224 1.00 0.00 H new ATOM 504 N GLU A 36 3.642 -13.792 2.488 1.00 0.00 N ATOM 505 CA GLU A 36 3.423 -15.174 2.075 1.00 0.00 C ATOM 506 C GLU A 36 3.863 -15.425 0.663 1.00 0.00 C ATOM 507 O GLU A 36 4.621 -16.350 0.430 1.00 0.00 O ATOM 508 CB GLU A 36 1.988 -15.594 2.268 1.00 0.00 C ATOM 509 CG GLU A 36 1.574 -15.712 3.725 1.00 0.00 C ATOM 510 CD GLU A 36 2.321 -16.810 4.457 1.00 0.00 C ATOM 511 OE1 GLU A 36 2.651 -17.832 3.820 1.00 0.00 O ATOM 512 OE2 GLU A 36 2.576 -16.646 5.668 1.00 0.00 O ATOM 0 H GLU A 36 3.122 -13.090 1.961 1.00 0.00 H new ATOM 0 HA GLU A 36 4.046 -15.788 2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.338 -14.872 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.831 -16.554 1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.750 -14.761 4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.503 -15.908 3.780 1.00 0.00 H new ATOM 519 N CYS A 37 3.576 -14.535 -0.261 1.00 0.00 N ATOM 520 CA CYS A 37 4.155 -14.713 -1.570 1.00 0.00 C ATOM 521 C CYS A 37 5.303 -13.743 -1.639 1.00 0.00 C ATOM 522 O CYS A 37 6.179 -13.853 -2.480 1.00 0.00 O ATOM 523 CB CYS A 37 3.184 -14.550 -2.749 1.00 0.00 C ATOM 524 SG CYS A 37 2.081 -13.129 -2.671 1.00 0.00 S ATOM 0 H CYS A 37 2.975 -13.719 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 37 4.476 -15.749 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.767 -14.483 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.577 -15.453 -2.822 1.00 0.00 H new ATOM 0 HG CYS A 37 1.320 -13.112 -3.725 1.00 0.00 H new ATOM 529 N GLY A 38 5.262 -12.773 -0.723 1.00 0.00 N ATOM 530 CA GLY A 38 6.253 -11.750 -0.612 1.00 0.00 C ATOM 531 C GLY A 38 6.247 -10.829 -1.807 1.00 0.00 C ATOM 532 O GLY A 38 7.288 -10.437 -2.333 1.00 0.00 O ATOM 0 H GLY A 38 4.515 -12.693 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.076 -11.170 0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.237 -12.207 -0.511 1.00 0.00 H new ATOM 536 N LEU A 39 5.034 -10.507 -2.224 1.00 0.00 N ATOM 537 CA LEU A 39 4.785 -9.642 -3.358 1.00 0.00 C ATOM 538 C LEU A 39 4.691 -8.198 -2.931 1.00 0.00 C ATOM 539 O LEU A 39 4.393 -7.892 -1.778 1.00 0.00 O ATOM 540 CB LEU A 39 3.465 -10.025 -4.020 1.00 0.00 C ATOM 541 CG LEU A 39 2.266 -9.200 -3.530 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.846 -8.187 -4.572 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.114 -10.089 -3.138 1.00 0.00 C ATOM 0 H LEU A 39 4.183 -10.846 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 39 5.616 -9.761 -4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.561 -9.904 -5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.268 -11.081 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 39 2.577 -8.655 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.995 -7.615 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.676 -7.511 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.564 -8.704 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.281 -9.475 -2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.800 -10.679 -3.999 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.427 -10.757 -2.335 1.00 0.00 H new ATOM 555 N VAL A 40 4.969 -7.319 -3.861 1.00 0.00 N ATOM 556 CA VAL A 40 4.945 -5.926 -3.598 1.00 0.00 C ATOM 557 C VAL A 40 3.713 -5.282 -4.179 1.00 0.00 C ATOM 558 O VAL A 40 3.347 -5.527 -5.328 1.00 0.00 O ATOM 559 CB VAL A 40 6.188 -5.280 -4.181 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.143 -3.781 -3.979 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.420 -5.907 -3.546 1.00 0.00 C ATOM 0 H VAL A 40 5.217 -7.563 -4.820 1.00 0.00 H new ATOM 0 HA VAL A 40 4.924 -5.780 -2.518 1.00 0.00 H new ATOM 0 HB VAL A 40 6.233 -5.455 -5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.041 -3.330 -4.402 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.263 -3.373 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.093 -3.559 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.317 -5.447 -3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.395 -5.747 -2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.432 -6.977 -3.754 1.00 0.00 H new ATOM 571 N VAL A 41 3.107 -4.427 -3.390 1.00 0.00 N ATOM 572 CA VAL A 41 1.943 -3.706 -3.829 1.00 0.00 C ATOM 573 C VAL A 41 1.930 -2.330 -3.189 1.00 0.00 C ATOM 574 O VAL A 41 2.069 -2.208 -1.974 1.00 0.00 O ATOM 575 CB VAL A 41 0.616 -4.413 -3.470 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.564 -3.446 -3.526 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.361 -5.598 -4.381 1.00 0.00 C ATOM 0 H VAL A 41 3.404 -4.215 -2.438 1.00 0.00 H new ATOM 0 HA VAL A 41 2.008 -3.647 -4.915 1.00 0.00 H new ATOM 0 HB VAL A 41 0.713 -4.777 -2.447 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.481 -3.976 -3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.403 -2.634 -2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.652 -3.037 -4.533 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.579 -6.074 -4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.304 -5.257 -5.415 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.175 -6.316 -4.281 1.00 0.00 H new ATOM 587 N GLY A 42 1.735 -1.301 -3.990 1.00 0.00 N ATOM 588 CA GLY A 42 1.684 0.028 -3.444 1.00 0.00 C ATOM 589 C GLY A 42 2.396 1.044 -4.313 1.00 0.00 C ATOM 590 O GLY A 42 2.901 0.710 -5.385 1.00 0.00 O ATOM 0 H GLY A 42 1.612 -1.362 -5.001 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.643 0.327 -3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.134 0.026 -2.451 1.00 0.00 H new ATOM 594 N ASP A 43 2.445 2.279 -3.836 1.00 0.00 N ATOM 595 CA ASP A 43 3.108 3.358 -4.555 1.00 0.00 C ATOM 596 C ASP A 43 3.326 4.548 -3.628 1.00 0.00 C ATOM 597 O ASP A 43 4.458 4.860 -3.256 1.00 0.00 O ATOM 598 CB ASP A 43 2.283 3.781 -5.772 1.00 0.00 C ATOM 599 CG ASP A 43 3.152 4.285 -6.909 1.00 0.00 C ATOM 600 OD1 ASP A 43 4.232 3.701 -7.134 1.00 0.00 O ATOM 601 OD2 ASP A 43 2.751 5.265 -7.573 1.00 0.00 O ATOM 0 H ASP A 43 2.030 2.560 -2.948 1.00 0.00 H new ATOM 0 HA ASP A 43 4.076 2.998 -4.903 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.690 2.934 -6.118 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.582 4.563 -5.479 1.00 0.00 H new ATOM 606 N ARG A 44 2.231 5.196 -3.242 1.00 0.00 N ATOM 607 CA ARG A 44 2.290 6.343 -2.340 1.00 0.00 C ATOM 608 C ARG A 44 3.213 7.434 -2.878 1.00 0.00 C ATOM 609 O ARG A 44 3.970 7.216 -3.823 1.00 0.00 O ATOM 610 CB ARG A 44 2.761 5.899 -0.955 1.00 0.00 C ATOM 611 CG ARG A 44 2.092 6.650 0.186 1.00 0.00 C ATOM 612 CD ARG A 44 2.034 5.811 1.453 1.00 0.00 C ATOM 613 NE ARG A 44 0.809 5.017 1.532 1.00 0.00 N ATOM 614 CZ ARG A 44 0.721 3.735 1.175 1.00 0.00 C ATOM 615 NH1 ARG A 44 1.785 3.089 0.713 1.00 0.00 N ATOM 616 NH2 ARG A 44 -0.436 3.099 1.283 1.00 0.00 N ATOM 0 H ARG A 44 1.288 4.946 -3.541 1.00 0.00 H new ATOM 0 HA ARG A 44 1.285 6.759 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.568 4.833 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.840 6.037 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.638 7.572 0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.082 6.935 -0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.898 5.148 1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.099 6.464 2.323 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.033 5.473 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.679 3.573 0.629 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.709 2.109 0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.257 3.590 1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.506 2.119 1.011 1.00 0.00 H new ATOM 630 N VAL A 45 3.140 8.609 -2.258 1.00 0.00 N ATOM 631 CA VAL A 45 3.961 9.750 -2.652 1.00 0.00 C ATOM 632 C VAL A 45 3.527 11.010 -1.899 1.00 0.00 C ATOM 633 O VAL A 45 4.123 11.365 -0.884 1.00 0.00 O ATOM 634 CB VAL A 45 3.918 9.992 -4.187 1.00 0.00 C ATOM 635 CG1 VAL A 45 2.546 9.658 -4.761 1.00 0.00 C ATOM 636 CG2 VAL A 45 4.316 11.422 -4.535 1.00 0.00 C ATOM 0 H VAL A 45 2.515 8.796 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 45 4.992 9.517 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 45 4.646 9.321 -4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.548 9.838 -5.836 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.316 8.610 -4.568 1.00 0.00 H new ATOM 0 HG13 VAL A 45 1.791 10.287 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.276 11.558 -5.616 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.628 12.118 -4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.330 11.614 -4.183 1.00 0.00 H new ATOM 646 N ILE A 46 2.479 11.669 -2.397 1.00 0.00 N ATOM 647 CA ILE A 46 1.941 12.885 -1.779 1.00 0.00 C ATOM 648 C ILE A 46 3.039 13.862 -1.351 1.00 0.00 C ATOM 649 O ILE A 46 3.840 13.578 -0.464 1.00 0.00 O ATOM 650 CB ILE A 46 1.038 12.552 -0.567 1.00 0.00 C ATOM 651 CG1 ILE A 46 0.368 13.823 -0.038 1.00 0.00 C ATOM 652 CG2 ILE A 46 1.828 11.865 0.538 1.00 0.00 C ATOM 653 CD1 ILE A 46 -0.827 14.260 -0.859 1.00 0.00 C ATOM 0 H ILE A 46 1.980 11.377 -3.237 1.00 0.00 H new ATOM 0 HA ILE A 46 1.341 13.372 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 46 0.265 11.861 -0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.051 13.656 0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.101 14.630 -0.019 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.166 11.644 1.375 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.254 10.937 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 46 2.631 12.522 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.253 15.166 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.512 14.459 -1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.578 13.470 -0.858 1.00 0.00 H new ATOM 665 N ASP A 47 3.059 15.028 -1.991 1.00 0.00 N ATOM 666 CA ASP A 47 4.047 16.055 -1.678 1.00 0.00 C ATOM 667 C ASP A 47 3.509 17.443 -2.015 1.00 0.00 C ATOM 668 O ASP A 47 3.396 17.809 -3.184 1.00 0.00 O ATOM 669 CB ASP A 47 5.346 15.795 -2.446 1.00 0.00 C ATOM 670 CG ASP A 47 6.487 15.395 -1.532 1.00 0.00 C ATOM 671 OD1 ASP A 47 6.687 16.072 -0.501 1.00 0.00 O ATOM 672 OD2 ASP A 47 7.180 14.404 -1.845 1.00 0.00 O ATOM 0 H ASP A 47 2.403 15.285 -2.729 1.00 0.00 H new ATOM 0 HA ASP A 47 4.254 16.014 -0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.179 15.007 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.624 16.692 -2.999 1.00 0.00 H new ATOM 677 N VAL A 48 3.180 18.213 -0.981 1.00 0.00 N ATOM 678 CA VAL A 48 2.654 19.559 -1.168 1.00 0.00 C ATOM 679 C VAL A 48 3.759 20.603 -1.044 1.00 0.00 C ATOM 680 O VAL A 48 4.925 20.266 -0.841 1.00 0.00 O ATOM 681 CB VAL A 48 1.544 19.878 -0.148 1.00 0.00 C ATOM 682 CG1 VAL A 48 0.352 18.953 -0.344 1.00 0.00 C ATOM 683 CG2 VAL A 48 2.078 19.778 1.275 1.00 0.00 C ATOM 0 H VAL A 48 3.269 17.927 -0.006 1.00 0.00 H new ATOM 0 HA VAL A 48 2.233 19.596 -2.173 1.00 0.00 H new ATOM 0 HB VAL A 48 1.210 20.902 -0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.420 19.195 0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.047 19.082 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.668 17.919 -0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.279 20.007 1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.444 18.767 1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.894 20.488 1.408 1.00 0.00 H new ATOM 693 N GLY A 49 3.383 21.872 -1.167 1.00 0.00 N ATOM 694 CA GLY A 49 4.354 22.946 -1.065 1.00 0.00 C ATOM 695 C GLY A 49 3.825 24.135 -0.285 1.00 0.00 C ATOM 696 O GLY A 49 4.261 25.266 -0.496 1.00 0.00 O ATOM 0 H GLY A 49 2.424 22.176 -1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.256 22.571 -0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.639 23.270 -2.066 1.00 0.00 H new ATOM 700 N SER A 50 2.882 23.879 0.616 1.00 0.00 N ATOM 701 CA SER A 50 2.294 24.938 1.427 1.00 0.00 C ATOM 702 C SER A 50 1.836 24.401 2.780 1.00 0.00 C ATOM 703 O SER A 50 0.893 24.922 3.377 1.00 0.00 O ATOM 704 CB SER A 50 1.113 25.575 0.693 1.00 0.00 C ATOM 705 OG SER A 50 1.559 26.442 -0.334 1.00 0.00 O ATOM 0 H SER A 50 2.509 22.948 0.803 1.00 0.00 H new ATOM 0 HA SER A 50 3.059 25.695 1.598 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.482 24.795 0.266 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.498 26.131 1.401 1.00 0.00 H new ATOM 0 HG SER A 50 2.513 26.291 -0.498 1.00 0.00 H new ATOM 711 N GLU A 51 2.506 23.359 3.258 1.00 0.00 N ATOM 712 CA GLU A 51 2.164 22.755 4.542 1.00 0.00 C ATOM 713 C GLU A 51 3.213 23.090 5.600 1.00 0.00 C ATOM 714 O GLU A 51 2.914 23.113 6.792 1.00 0.00 O ATOM 715 CB GLU A 51 2.031 21.238 4.398 1.00 0.00 C ATOM 716 CG GLU A 51 0.614 20.780 4.094 1.00 0.00 C ATOM 717 CD GLU A 51 -0.280 20.802 5.320 1.00 0.00 C ATOM 718 OE1 GLU A 51 0.028 20.079 6.290 1.00 0.00 O ATOM 719 OE2 GLU A 51 -1.288 21.538 5.306 1.00 0.00 O ATOM 0 H GLU A 51 3.288 22.915 2.777 1.00 0.00 H new ATOM 0 HA GLU A 51 1.207 23.166 4.864 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.693 20.897 3.602 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.368 20.763 5.319 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.185 21.422 3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.642 19.769 3.687 1.00 0.00 H new ATOM 726 N TRP A 52 4.440 23.347 5.150 1.00 0.00 N ATOM 727 CA TRP A 52 5.542 23.681 6.050 1.00 0.00 C ATOM 728 C TRP A 52 5.910 22.495 6.938 1.00 0.00 C ATOM 729 O TRP A 52 7.005 21.944 6.828 1.00 0.00 O ATOM 730 CB TRP A 52 5.183 24.893 6.916 1.00 0.00 C ATOM 731 CG TRP A 52 5.174 26.183 6.157 1.00 0.00 C ATOM 732 CD1 TRP A 52 5.967 26.516 5.098 1.00 0.00 C ATOM 733 CD2 TRP A 52 4.330 27.315 6.399 1.00 0.00 C ATOM 734 NE1 TRP A 52 5.669 27.787 4.664 1.00 0.00 N ATOM 735 CE2 TRP A 52 4.666 28.297 5.448 1.00 0.00 C ATOM 736 CE3 TRP A 52 3.322 27.594 7.326 1.00 0.00 C ATOM 737 CZ2 TRP A 52 4.030 29.535 5.399 1.00 0.00 C ATOM 738 CZ3 TRP A 52 2.691 28.823 7.277 1.00 0.00 C ATOM 739 CH2 TRP A 52 3.048 29.780 6.318 1.00 0.00 C ATOM 0 H TRP A 52 4.696 23.330 4.163 1.00 0.00 H new ATOM 0 HA TRP A 52 6.407 23.929 5.435 1.00 0.00 H new ATOM 0 HB2 TRP A 52 4.200 24.735 7.361 1.00 0.00 H new ATOM 0 HB3 TRP A 52 5.896 24.968 7.737 1.00 0.00 H new ATOM 0 HD1 TRP A 52 6.720 25.875 4.663 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.120 28.270 3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.041 26.862 8.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 4.303 30.275 4.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.911 29.049 7.989 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.537 30.731 6.304 1.00 0.00 H new ATOM 750 N ARG A 53 4.992 22.108 7.817 1.00 0.00 N ATOM 751 CA ARG A 53 5.224 20.989 8.725 1.00 0.00 C ATOM 752 C ARG A 53 6.355 21.305 9.696 1.00 0.00 C ATOM 753 O ARG A 53 7.521 21.371 9.306 1.00 0.00 O ATOM 754 CB ARG A 53 5.552 19.719 7.934 1.00 0.00 C ATOM 755 CG ARG A 53 5.579 18.461 8.787 1.00 0.00 C ATOM 756 CD ARG A 53 6.975 18.174 9.313 1.00 0.00 C ATOM 757 NE ARG A 53 7.006 16.984 10.161 1.00 0.00 N ATOM 758 CZ ARG A 53 7.963 16.734 11.053 1.00 0.00 C ATOM 759 NH1 ARG A 53 8.970 17.584 11.216 1.00 0.00 N ATOM 760 NH2 ARG A 53 7.913 15.628 11.784 1.00 0.00 N ATOM 0 H ARG A 53 4.080 22.552 7.921 1.00 0.00 H new ATOM 0 HA ARG A 53 4.312 20.823 9.298 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.815 19.594 7.141 1.00 0.00 H new ATOM 0 HB3 ARG A 53 6.522 19.842 7.452 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.890 18.573 9.624 1.00 0.00 H new ATOM 0 HG3 ARG A 53 5.230 17.613 8.198 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.658 18.039 8.474 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.332 19.033 9.881 1.00 0.00 H new ATOM 0 HE ARG A 53 6.251 16.305 10.064 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.014 18.435 10.656 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.699 17.386 11.901 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.143 14.971 11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 53 8.645 15.435 12.468 1.00 0.00 H new ATOM 774 N THR A 54 6.003 21.498 10.962 1.00 0.00 N ATOM 775 CA THR A 54 6.990 21.808 11.990 1.00 0.00 C ATOM 776 C THR A 54 6.555 21.259 13.346 1.00 0.00 C ATOM 777 O THR A 54 5.466 20.702 13.481 1.00 0.00 O ATOM 778 CB THR A 54 7.202 23.319 12.082 1.00 0.00 C ATOM 779 OG1 THR A 54 6.928 23.941 10.840 1.00 0.00 O ATOM 780 CG2 THR A 54 8.608 23.703 12.486 1.00 0.00 C ATOM 0 H THR A 54 5.042 21.445 11.301 1.00 0.00 H new ATOM 0 HA THR A 54 7.930 21.332 11.711 1.00 0.00 H new ATOM 0 HB THR A 54 6.513 23.660 12.855 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.068 24.908 10.920 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.690 24.789 12.532 1.00 0.00 H new ATOM 0 HG22 THR A 54 8.834 23.280 13.465 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.316 23.317 11.752 1.00 0.00 H new ATOM 788 N PHE A 55 7.416 21.421 14.346 1.00 0.00 N ATOM 789 CA PHE A 55 7.120 20.941 15.692 1.00 0.00 C ATOM 790 C PHE A 55 6.805 22.105 16.627 1.00 0.00 C ATOM 791 O PHE A 55 7.648 22.525 17.419 1.00 0.00 O ATOM 792 CB PHE A 55 8.301 20.134 16.243 1.00 0.00 C ATOM 793 CG PHE A 55 9.645 20.706 15.889 1.00 0.00 C ATOM 794 CD1 PHE A 55 10.279 20.340 14.713 1.00 0.00 C ATOM 795 CD2 PHE A 55 10.272 21.609 16.732 1.00 0.00 C ATOM 796 CE1 PHE A 55 11.515 20.864 14.384 1.00 0.00 C ATOM 797 CE2 PHE A 55 11.509 22.135 16.409 1.00 0.00 C ATOM 798 CZ PHE A 55 12.131 21.763 15.233 1.00 0.00 C ATOM 0 H PHE A 55 8.322 21.880 14.250 1.00 0.00 H new ATOM 0 HA PHE A 55 6.244 20.295 15.635 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.215 20.077 17.328 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.240 19.114 15.865 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.802 19.637 14.046 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.789 21.905 17.652 1.00 0.00 H new ATOM 0 HE1 PHE A 55 11.999 20.571 13.464 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.989 22.836 17.076 1.00 0.00 H new ATOM 0 HZ PHE A 55 13.097 22.174 14.978 1.00 0.00 H new ATOM 808 N SER A 56 5.583 22.620 16.528 1.00 0.00 N ATOM 809 CA SER A 56 5.153 23.735 17.364 1.00 0.00 C ATOM 810 C SER A 56 6.016 24.968 17.114 1.00 0.00 C ATOM 811 O SER A 56 7.105 24.872 16.549 1.00 0.00 O ATOM 812 CB SER A 56 5.216 23.345 18.843 1.00 0.00 C ATOM 813 OG SER A 56 4.498 22.147 19.085 1.00 0.00 O ATOM 0 H SER A 56 4.874 22.283 15.877 1.00 0.00 H new ATOM 0 HA SER A 56 4.123 23.976 17.102 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.256 23.217 19.145 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.804 24.149 19.452 1.00 0.00 H new ATOM 0 HG SER A 56 4.555 21.918 20.036 1.00 0.00 H new ATOM 819 N ASN A 57 5.520 26.127 17.539 1.00 0.00 N ATOM 820 CA ASN A 57 6.245 27.379 17.359 1.00 0.00 C ATOM 821 C ASN A 57 7.471 27.431 18.265 1.00 0.00 C ATOM 822 O ASN A 57 7.381 27.176 19.467 1.00 0.00 O ATOM 823 CB ASN A 57 5.326 28.569 17.646 1.00 0.00 C ATOM 824 CG ASN A 57 5.060 29.407 16.410 1.00 0.00 C ATOM 825 OD1 ASN A 57 5.372 28.999 15.291 1.00 0.00 O ATOM 826 ND2 ASN A 57 4.483 30.586 16.607 1.00 0.00 N ATOM 0 H ASN A 57 4.620 26.224 18.010 1.00 0.00 H new ATOM 0 HA ASN A 57 6.581 27.433 16.324 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.379 28.205 18.045 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.777 29.195 18.416 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.281 31.194 15.813 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.241 30.884 17.552 1.00 0.00 H new ATOM 833 N ASP A 58 8.617 27.764 17.681 1.00 0.00 N ATOM 834 CA ASP A 58 9.864 27.851 18.433 1.00 0.00 C ATOM 835 C ASP A 58 10.056 29.250 19.010 1.00 0.00 C ATOM 836 O ASP A 58 10.126 29.427 20.226 1.00 0.00 O ATOM 837 CB ASP A 58 11.049 27.489 17.538 1.00 0.00 C ATOM 838 CG ASP A 58 12.088 26.653 18.261 1.00 0.00 C ATOM 839 OD1 ASP A 58 13.006 27.244 18.868 1.00 0.00 O ATOM 840 OD2 ASP A 58 11.982 25.410 18.220 1.00 0.00 O ATOM 0 H ASP A 58 8.708 27.978 16.688 1.00 0.00 H new ATOM 0 HA ASP A 58 9.811 27.142 19.259 1.00 0.00 H new ATOM 0 HB2 ASP A 58 10.689 26.942 16.667 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.515 28.403 17.170 1.00 0.00 H new ATOM 845 N LYS A 59 10.143 30.241 18.127 1.00 0.00 N ATOM 846 CA LYS A 59 10.328 31.624 18.548 1.00 0.00 C ATOM 847 C LYS A 59 9.033 32.417 18.397 1.00 0.00 C ATOM 848 O LYS A 59 7.986 31.859 18.073 1.00 0.00 O ATOM 849 CB LYS A 59 11.445 32.280 17.731 1.00 0.00 C ATOM 850 CG LYS A 59 12.554 32.875 18.586 1.00 0.00 C ATOM 851 CD LYS A 59 13.924 32.625 17.974 1.00 0.00 C ATOM 852 CE LYS A 59 14.441 31.237 18.317 1.00 0.00 C ATOM 853 NZ LYS A 59 13.886 30.196 17.407 1.00 0.00 N ATOM 0 H LYS A 59 10.088 30.111 17.117 1.00 0.00 H new ATOM 0 HA LYS A 59 10.609 31.625 19.601 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.875 31.539 17.057 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.016 33.065 17.109 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.394 33.947 18.697 1.00 0.00 H new ATOM 0 HG3 LYS A 59 12.516 32.442 19.586 1.00 0.00 H new ATOM 0 HD2 LYS A 59 13.866 32.736 16.891 1.00 0.00 H new ATOM 0 HD3 LYS A 59 14.627 33.376 18.334 1.00 0.00 H new ATOM 0 HE2 LYS A 59 15.529 31.230 18.256 1.00 0.00 H new ATOM 0 HE3 LYS A 59 14.178 30.996 19.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.580 29.430 17.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.010 29.811 17.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.680 30.619 16.480 1.00 0.00 H new