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 :FLIP no HD1:sc= -45.7! C(o=-54!,f=-47!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -1.14! USER MOD Single : A 14 THR OG1 : rot 61:sc= -1.41! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 160:sc= 0 (180deg=-0.212) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -36:sc= -0.0173! USER MOD Single : A 56 SER OG : rot 180:sc= -0.0518 USER MOD Single : A 57 ASN : amide:sc= -0.267 K(o=-0.27,f=-2.5!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -7.152 -4.149 -4.298 1.00 0.00 N ATOM 145 CA ARG A 12 -6.949 -5.572 -4.044 1.00 0.00 C ATOM 146 C ARG A 12 -7.323 -5.936 -2.610 1.00 0.00 C ATOM 147 O ARG A 12 -8.197 -6.772 -2.381 1.00 0.00 O ATOM 148 CB ARG A 12 -5.491 -5.955 -4.313 1.00 0.00 C ATOM 149 CG ARG A 12 -5.330 -7.327 -4.948 1.00 0.00 C ATOM 150 CD ARG A 12 -5.384 -7.251 -6.467 1.00 0.00 C ATOM 151 NE ARG A 12 -6.415 -8.124 -7.022 1.00 0.00 N ATOM 152 CZ ARG A 12 -6.214 -9.400 -7.348 1.00 0.00 C ATOM 153 NH1 ARG A 12 -5.022 -9.958 -7.180 1.00 0.00 N ATOM 154 NH2 ARG A 12 -7.211 -10.120 -7.844 1.00 0.00 N ATOM 0 HA ARG A 12 -7.599 -6.128 -4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.042 -5.207 -4.966 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.938 -5.931 -3.374 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.380 -7.763 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.117 -7.990 -4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.577 -6.222 -6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.414 -7.529 -6.879 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.346 -7.733 -7.169 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.251 -9.409 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.876 -10.936 -7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.130 -9.697 -7.975 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.059 -11.097 -8.094 1.00 0.00 H new ATOM 168 N VAL A 13 -6.653 -5.306 -1.650 1.00 0.00 N ATOM 169 CA VAL A 13 -6.907 -5.561 -0.236 1.00 0.00 C ATOM 170 C VAL A 13 -6.400 -6.948 0.165 1.00 0.00 C ATOM 171 O VAL A 13 -6.807 -7.961 -0.406 1.00 0.00 O ATOM 172 CB VAL A 13 -8.414 -5.403 0.107 1.00 0.00 C ATOM 173 CG1 VAL A 13 -9.078 -6.740 0.418 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.590 -4.437 1.270 1.00 0.00 C ATOM 0 H VAL A 13 -5.927 -4.612 -1.827 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.357 -4.816 0.339 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.909 -4.997 -0.775 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.130 -6.578 0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.995 -7.397 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.584 -7.202 1.273 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.650 -4.335 1.501 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.064 -4.820 2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.182 -3.463 0.999 1.00 0.00 H new ATOM 184 N THR A 14 -5.486 -6.977 1.131 1.00 0.00 N ATOM 185 CA THR A 14 -4.891 -8.230 1.597 1.00 0.00 C ATOM 186 C THR A 14 -4.277 -8.984 0.422 1.00 0.00 C ATOM 187 O THR A 14 -4.376 -8.540 -0.722 1.00 0.00 O ATOM 188 CB THR A 14 -5.927 -9.105 2.311 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.239 -8.802 1.874 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.899 -8.951 3.817 1.00 0.00 C ATOM 0 H THR A 14 -5.139 -6.145 1.609 1.00 0.00 H new ATOM 0 HA THR A 14 -4.107 -7.989 2.315 1.00 0.00 H new ATOM 0 HB THR A 14 -5.658 -10.130 2.057 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.312 -8.977 0.912 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.656 -9.597 4.263 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.915 -9.232 4.193 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.106 -7.914 4.081 1.00 0.00 H new ATOM 198 N CYS A 15 -3.610 -10.098 0.702 1.00 0.00 N ATOM 199 CA CYS A 15 -2.957 -10.851 -0.361 1.00 0.00 C ATOM 200 C CYS A 15 -3.916 -11.698 -1.185 1.00 0.00 C ATOM 201 O CYS A 15 -4.706 -12.472 -0.645 1.00 0.00 O ATOM 202 CB CYS A 15 -1.832 -11.718 0.173 1.00 0.00 C ATOM 203 SG CYS A 15 -0.330 -11.580 -0.850 1.00 0.00 S ATOM 0 H CYS A 15 -3.508 -10.493 1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.541 -10.096 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.602 -11.426 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.157 -12.758 0.203 1.00 0.00 H new ATOM 208 N PRO A 16 -3.831 -11.575 -2.528 1.00 0.00 N ATOM 209 CA PRO A 16 -4.663 -12.349 -3.446 1.00 0.00 C ATOM 210 C PRO A 16 -4.389 -13.834 -3.291 1.00 0.00 C ATOM 211 O PRO A 16 -5.269 -14.666 -3.509 1.00 0.00 O ATOM 212 CB PRO A 16 -4.240 -11.860 -4.834 1.00 0.00 C ATOM 213 CG PRO A 16 -2.885 -11.275 -4.637 1.00 0.00 C ATOM 214 CD PRO A 16 -2.892 -10.697 -3.252 1.00 0.00 C ATOM 0 HA PRO A 16 -5.729 -12.215 -3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.216 -12.680 -5.552 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.938 -11.118 -5.221 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.111 -12.035 -4.740 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.678 -10.506 -5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.899 -10.712 -2.804 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.227 -9.660 -3.250 1.00 0.00 H new ATOM 222 N ASN A 17 -3.165 -14.161 -2.871 1.00 0.00 N ATOM 223 CA ASN A 17 -2.784 -15.541 -2.638 1.00 0.00 C ATOM 224 C ASN A 17 -3.100 -15.888 -1.195 1.00 0.00 C ATOM 225 O ASN A 17 -3.545 -16.995 -0.892 1.00 0.00 O ATOM 226 CB ASN A 17 -1.296 -15.754 -2.929 1.00 0.00 C ATOM 227 CG ASN A 17 -1.050 -16.930 -3.854 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.321 -16.859 -5.052 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.532 -18.020 -3.301 1.00 0.00 N ATOM 0 H ASN A 17 -2.426 -13.483 -2.687 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.344 -16.193 -3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.883 -14.850 -3.377 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.765 -15.916 -1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.343 -18.842 -3.874 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.323 -18.035 -2.303 1.00 0.00 H new ATOM 236 N HIS A 18 -2.896 -14.927 -0.314 1.00 0.00 N ATOM 237 CA HIS A 18 -3.189 -15.120 1.093 1.00 0.00 C ATOM 238 C HIS A 18 -4.015 -13.971 1.645 1.00 0.00 C ATOM 239 O HIS A 18 -3.471 -13.016 2.200 1.00 0.00 O ATOM 240 CB HIS A 18 -1.928 -15.268 1.923 1.00 0.00 C ATOM 241 CG HIS A 18 -0.713 -14.700 1.324 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.204 -13.932 1.919 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 -0.415 -14.781 0.004 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.071 -13.527 0.959 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 0.659 -14.061 -0.178 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.528 -14.005 -0.548 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.761 -16.045 1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.092 -14.794 2.891 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.759 -16.328 2.112 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.959 -15.332 -0.749 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.933 -12.891 1.097 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.119 -13.928 -1.078 1.00 0.00 H new ATOM 253 N PRO A 19 -5.349 -14.060 1.535 1.00 0.00 N ATOM 254 CA PRO A 19 -6.241 -13.032 2.067 1.00 0.00 C ATOM 255 C PRO A 19 -6.065 -12.875 3.574 1.00 0.00 C ATOM 256 O PRO A 19 -6.567 -11.926 4.175 1.00 0.00 O ATOM 257 CB PRO A 19 -7.645 -13.551 1.733 1.00 0.00 C ATOM 258 CG PRO A 19 -7.468 -15.013 1.499 1.00 0.00 C ATOM 259 CD PRO A 19 -6.092 -15.173 0.923 1.00 0.00 C ATOM 0 HA PRO A 19 -6.042 -12.048 1.642 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.341 -13.363 2.551 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.050 -13.056 0.850 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.570 -15.573 2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.225 -15.393 0.813 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.656 -16.139 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.099 -15.105 -0.165 1.00 0.00 H new ATOM 267 N ASP A 20 -5.326 -13.809 4.176 1.00 0.00 N ATOM 268 CA ASP A 20 -5.057 -13.774 5.600 1.00 0.00 C ATOM 269 C ASP A 20 -3.818 -12.930 5.880 1.00 0.00 C ATOM 270 O ASP A 20 -3.852 -12.021 6.709 1.00 0.00 O ATOM 271 CB ASP A 20 -4.863 -15.192 6.142 1.00 0.00 C ATOM 272 CG ASP A 20 -6.145 -15.778 6.702 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.192 -15.660 6.033 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.100 -16.355 7.808 1.00 0.00 O ATOM 0 H ASP A 20 -4.905 -14.600 3.689 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.912 -13.323 6.104 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.491 -15.835 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.102 -15.179 6.922 1.00 0.00 H new ATOM 279 N ALA A 21 -2.721 -13.233 5.184 1.00 0.00 N ATOM 280 CA ALA A 21 -1.481 -12.485 5.376 1.00 0.00 C ATOM 281 C ALA A 21 -1.577 -11.098 4.747 1.00 0.00 C ATOM 282 O ALA A 21 -1.553 -10.940 3.524 1.00 0.00 O ATOM 283 CB ALA A 21 -0.275 -13.249 4.854 1.00 0.00 C ATOM 0 H ALA A 21 -2.667 -13.980 4.492 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.338 -12.357 6.449 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.627 -12.659 5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.188 -14.198 5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.398 -13.439 3.788 1.00 0.00 H new ATOM 289 N ILE A 22 -1.729 -10.125 5.630 1.00 0.00 N ATOM 290 CA ILE A 22 -1.880 -8.726 5.247 1.00 0.00 C ATOM 291 C ILE A 22 -0.558 -8.080 4.821 1.00 0.00 C ATOM 292 O ILE A 22 0.232 -7.657 5.665 1.00 0.00 O ATOM 293 CB ILE A 22 -2.491 -7.897 6.389 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.709 -8.614 6.978 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.875 -6.521 5.879 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.402 -9.393 8.239 1.00 0.00 C ATOM 0 H ILE A 22 -1.752 -10.281 6.638 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.552 -8.728 4.389 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.749 -7.783 7.180 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.484 -7.878 7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.116 -9.295 6.230 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.307 -5.939 6.693 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.988 -6.013 5.500 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.606 -6.621 5.077 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.311 -9.874 8.600 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.650 -10.152 8.024 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.023 -8.714 9.003 1.00 0.00 H new ATOM 308 N LEU A 23 -0.342 -7.988 3.501 1.00 0.00 N ATOM 309 CA LEU A 23 0.867 -7.368 2.942 1.00 0.00 C ATOM 310 C LEU A 23 1.336 -6.206 3.806 1.00 0.00 C ATOM 311 O LEU A 23 0.528 -5.458 4.328 1.00 0.00 O ATOM 312 CB LEU A 23 0.574 -6.830 1.543 1.00 0.00 C ATOM 313 CG LEU A 23 0.597 -7.859 0.422 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.794 -8.428 0.193 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.141 -7.232 -0.851 1.00 0.00 C ATOM 0 H LEU A 23 -0.993 -8.337 2.798 1.00 0.00 H new ATOM 0 HA LEU A 23 1.644 -8.131 2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.407 -6.354 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.303 -6.053 1.313 1.00 0.00 H new ATOM 0 HG LEU A 23 1.254 -8.679 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.759 -9.162 -0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.146 -8.908 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.476 -7.623 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.153 -7.977 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.506 -6.397 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.155 -6.872 -0.675 1.00 0.00 H new ATOM 327 N VAL A 24 2.629 -6.019 3.955 1.00 0.00 N ATOM 328 CA VAL A 24 3.094 -4.906 4.760 1.00 0.00 C ATOM 329 C VAL A 24 3.463 -3.753 3.903 1.00 0.00 C ATOM 330 O VAL A 24 4.046 -3.910 2.833 1.00 0.00 O ATOM 331 CB VAL A 24 4.279 -5.261 5.633 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.551 -4.162 6.650 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.993 -6.579 6.314 1.00 0.00 C ATOM 0 H VAL A 24 3.359 -6.601 3.545 1.00 0.00 H new ATOM 0 HA VAL A 24 2.261 -4.643 5.412 1.00 0.00 H new ATOM 0 HB VAL A 24 5.175 -5.356 5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.407 -4.440 7.266 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.766 -3.229 6.129 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.675 -4.029 7.285 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.837 -6.852 6.948 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.095 -6.486 6.925 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.841 -7.352 5.561 1.00 0.00 H new ATOM 343 N GLU A 25 3.125 -2.593 4.391 1.00 0.00 N ATOM 344 CA GLU A 25 3.422 -1.387 3.682 1.00 0.00 C ATOM 345 C GLU A 25 4.905 -1.190 3.625 1.00 0.00 C ATOM 346 O GLU A 25 5.436 -0.368 4.338 1.00 0.00 O ATOM 347 CB GLU A 25 2.740 -0.189 4.352 1.00 0.00 C ATOM 348 CG GLU A 25 1.622 0.415 3.521 1.00 0.00 C ATOM 349 CD GLU A 25 1.345 1.861 3.884 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.290 2.558 4.307 1.00 0.00 O ATOM 351 OE2 GLU A 25 0.182 2.296 3.744 1.00 0.00 O ATOM 0 H GLU A 25 2.642 -2.460 5.280 1.00 0.00 H new ATOM 0 HA GLU A 25 3.038 -1.466 2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.337 -0.502 5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.487 0.578 4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.884 0.353 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.714 -0.171 3.659 1.00 0.00 H new ATOM 358 N ASP A 26 5.586 -1.994 2.815 1.00 0.00 N ATOM 359 CA ASP A 26 7.025 -1.898 2.705 1.00 0.00 C ATOM 360 C ASP A 26 7.652 -3.183 2.184 1.00 0.00 C ATOM 361 O ASP A 26 6.965 -4.160 1.921 1.00 0.00 O ATOM 362 CB ASP A 26 7.624 -1.556 4.051 1.00 0.00 C ATOM 363 CG ASP A 26 7.043 -2.379 5.186 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.626 -3.528 4.931 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.006 -1.875 6.327 1.00 0.00 O ATOM 0 H ASP A 26 5.161 -2.714 2.230 1.00 0.00 H new ATOM 0 HA ASP A 26 7.241 -1.108 1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.702 -1.711 4.012 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.461 -0.498 4.257 1.00 0.00 H new ATOM 370 N TYR A 27 8.975 -3.155 2.055 1.00 0.00 N ATOM 371 CA TYR A 27 9.770 -4.290 1.574 1.00 0.00 C ATOM 372 C TYR A 27 10.961 -3.767 0.817 1.00 0.00 C ATOM 373 O TYR A 27 10.917 -3.580 -0.400 1.00 0.00 O ATOM 374 CB TYR A 27 8.965 -5.230 0.688 1.00 0.00 C ATOM 375 CG TYR A 27 9.782 -6.014 -0.320 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.689 -6.983 0.091 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.644 -5.782 -1.684 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.434 -7.698 -0.827 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.385 -6.493 -2.607 1.00 0.00 C ATOM 380 CZ TYR A 27 11.279 -7.450 -2.174 1.00 0.00 C ATOM 381 OH TYR A 27 12.018 -8.160 -3.092 1.00 0.00 O ATOM 0 H TYR A 27 9.536 -2.335 2.283 1.00 0.00 H new ATOM 0 HA TYR A 27 10.090 -4.867 2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.427 -5.933 1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.216 -4.648 0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.814 -7.181 1.145 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.946 -5.033 -2.027 1.00 0.00 H new ATOM 0 HE1 TYR A 27 12.135 -8.448 -0.491 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.265 -6.301 -3.663 1.00 0.00 H new ATOM 0 HH TYR A 27 11.787 -7.864 -3.997 1.00 0.00 H new ATOM 391 N ARG A 28 12.022 -3.488 1.561 1.00 0.00 N ATOM 392 CA ARG A 28 13.234 -2.934 0.981 1.00 0.00 C ATOM 393 C ARG A 28 12.935 -1.527 0.492 1.00 0.00 C ATOM 394 O ARG A 28 13.249 -1.167 -0.643 1.00 0.00 O ATOM 395 CB ARG A 28 13.723 -3.811 -0.174 1.00 0.00 C ATOM 396 CG ARG A 28 15.207 -3.655 -0.470 1.00 0.00 C ATOM 397 CD ARG A 28 16.032 -4.724 0.230 1.00 0.00 C ATOM 398 NE ARG A 28 16.814 -4.174 1.335 1.00 0.00 N ATOM 399 CZ ARG A 28 17.824 -3.323 1.178 1.00 0.00 C ATOM 400 NH1 ARG A 28 18.179 -2.922 -0.038 1.00 0.00 N ATOM 401 NH2 ARG A 28 18.482 -2.872 2.236 1.00 0.00 N ATOM 0 H ARG A 28 12.067 -3.637 2.569 1.00 0.00 H new ATOM 0 HA ARG A 28 14.023 -2.903 1.732 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.515 -4.855 0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.154 -3.566 -1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.372 -3.713 -1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.541 -2.668 -0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.370 -5.504 0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.702 -5.194 -0.490 1.00 0.00 H new ATOM 0 HE ARG A 28 16.571 -4.460 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.676 -3.267 -0.856 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.954 -2.269 -0.154 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.214 -3.177 3.172 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.256 -2.219 2.115 1.00 0.00 H new ATOM 415 N ALA A 29 12.283 -0.746 1.351 1.00 0.00 N ATOM 416 CA ALA A 29 11.889 0.610 1.004 1.00 0.00 C ATOM 417 C ALA A 29 10.862 0.549 -0.116 1.00 0.00 C ATOM 418 O ALA A 29 10.995 1.221 -1.138 1.00 0.00 O ATOM 419 CB ALA A 29 13.099 1.436 0.587 1.00 0.00 C ATOM 0 H ALA A 29 12.018 -1.033 2.293 1.00 0.00 H new ATOM 0 HA ALA A 29 11.449 1.096 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.779 2.446 0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.812 1.478 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.572 0.976 -0.280 1.00 0.00 H new ATOM 425 N GLY A 30 9.853 -0.302 0.073 1.00 0.00 N ATOM 426 CA GLY A 30 8.839 -0.477 -0.944 1.00 0.00 C ATOM 427 C GLY A 30 7.419 -0.181 -0.488 1.00 0.00 C ATOM 428 O GLY A 30 7.190 0.490 0.519 1.00 0.00 O ATOM 0 H GLY A 30 9.724 -0.869 0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.076 0.170 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.882 -1.504 -1.307 1.00 0.00 H new ATOM 432 N ASP A 31 6.476 -0.682 -1.278 1.00 0.00 N ATOM 433 CA ASP A 31 5.049 -0.487 -1.027 1.00 0.00 C ATOM 434 C ASP A 31 4.448 -1.588 -0.151 1.00 0.00 C ATOM 435 O ASP A 31 4.579 -1.549 1.059 1.00 0.00 O ATOM 436 CB ASP A 31 4.284 -0.312 -2.346 1.00 0.00 C ATOM 437 CG ASP A 31 4.816 -1.168 -3.475 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.032 -1.102 -3.751 1.00 0.00 O ATOM 439 OD2 ASP A 31 4.014 -1.899 -4.092 1.00 0.00 O ATOM 0 H ASP A 31 6.677 -1.235 -2.111 1.00 0.00 H new ATOM 0 HA ASP A 31 4.943 0.435 -0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.234 -0.554 -2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.327 0.735 -2.645 1.00 0.00 H new ATOM 444 N MET A 32 3.733 -2.527 -0.757 1.00 0.00 N ATOM 445 CA MET A 32 3.067 -3.582 0.005 1.00 0.00 C ATOM 446 C MET A 32 3.590 -4.965 -0.345 1.00 0.00 C ATOM 447 O MET A 32 3.277 -5.524 -1.383 1.00 0.00 O ATOM 448 CB MET A 32 1.582 -3.524 -0.249 1.00 0.00 C ATOM 449 CG MET A 32 0.883 -2.378 0.465 1.00 0.00 C ATOM 450 SD MET A 32 -0.883 -2.670 0.682 1.00 0.00 S ATOM 451 CE MET A 32 -1.564 -1.545 -0.534 1.00 0.00 C ATOM 0 H MET A 32 3.598 -2.582 -1.767 1.00 0.00 H new ATOM 0 HA MET A 32 3.279 -3.410 1.060 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.409 -3.431 -1.321 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.132 -4.465 0.066 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.345 -2.227 1.441 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.028 -1.459 -0.102 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.582 -1.847 -0.779 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.573 -0.533 -0.129 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.952 -1.570 -1.435 1.00 0.00 H new ATOM 461 N ILE A 33 4.386 -5.490 0.547 1.00 0.00 N ATOM 462 CA ILE A 33 4.996 -6.790 0.395 1.00 0.00 C ATOM 463 C ILE A 33 4.173 -7.842 1.101 1.00 0.00 C ATOM 464 O ILE A 33 3.775 -7.677 2.253 1.00 0.00 O ATOM 465 CB ILE A 33 6.412 -6.699 0.978 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.353 -7.766 0.429 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.368 -6.747 2.494 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.791 -9.151 0.500 1.00 0.00 C ATOM 0 H ILE A 33 4.635 -5.020 1.417 1.00 0.00 H new ATOM 0 HA ILE A 33 5.045 -7.080 -0.655 1.00 0.00 H new ATOM 0 HB ILE A 33 6.819 -5.738 0.663 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.590 -7.531 -0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.290 -7.734 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.382 -6.681 2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.778 -5.910 2.868 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.913 -7.684 2.815 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.514 -9.858 0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.580 -9.405 1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.869 -9.200 -0.080 1.00 0.00 H new ATOM 480 N CYS A 34 3.925 -8.925 0.409 1.00 0.00 N ATOM 481 CA CYS A 34 3.171 -10.009 0.957 1.00 0.00 C ATOM 482 C CYS A 34 4.120 -11.031 1.548 1.00 0.00 C ATOM 483 O CYS A 34 4.731 -11.788 0.809 1.00 0.00 O ATOM 484 CB CYS A 34 2.381 -10.604 -0.162 1.00 0.00 C ATOM 485 SG CYS A 34 0.900 -11.478 0.353 1.00 0.00 S ATOM 0 H CYS A 34 4.242 -9.074 -0.549 1.00 0.00 H new ATOM 0 HA CYS A 34 2.503 -9.673 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.097 -9.809 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.020 -11.293 -0.715 1.00 0.00 H new ATOM 490 N PRO A 35 4.253 -11.071 2.883 1.00 0.00 N ATOM 491 CA PRO A 35 5.166 -11.993 3.569 1.00 0.00 C ATOM 492 C PRO A 35 5.050 -13.442 3.125 1.00 0.00 C ATOM 493 O PRO A 35 5.930 -14.245 3.419 1.00 0.00 O ATOM 494 CB PRO A 35 4.773 -11.866 5.052 1.00 0.00 C ATOM 495 CG PRO A 35 3.486 -11.109 5.062 1.00 0.00 C ATOM 496 CD PRO A 35 3.518 -10.236 3.843 1.00 0.00 C ATOM 0 HA PRO A 35 6.200 -11.730 3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.654 -12.847 5.512 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.542 -11.340 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.633 -11.787 5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.390 -10.512 5.969 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.516 -9.994 3.489 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.026 -9.290 4.033 1.00 0.00 H new ATOM 504 N GLU A 36 4.002 -13.779 2.403 1.00 0.00 N ATOM 505 CA GLU A 36 3.836 -15.151 1.949 1.00 0.00 C ATOM 506 C GLU A 36 4.292 -15.331 0.519 1.00 0.00 C ATOM 507 O GLU A 36 5.202 -16.110 0.268 1.00 0.00 O ATOM 508 CB GLU A 36 2.410 -15.619 2.132 1.00 0.00 C ATOM 509 CG GLU A 36 2.074 -16.009 3.563 1.00 0.00 C ATOM 510 CD GLU A 36 2.194 -17.500 3.807 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.309 -18.040 3.650 1.00 0.00 O ATOM 512 OE2 GLU A 36 1.172 -18.127 4.156 1.00 0.00 O ATOM 0 H GLU A 36 3.262 -13.137 2.120 1.00 0.00 H new ATOM 0 HA GLU A 36 4.476 -15.776 2.572 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.733 -14.827 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.231 -16.474 1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.739 -15.479 4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.058 -15.688 3.794 1.00 0.00 H new ATOM 519 N CYS A 37 3.764 -14.558 -0.419 1.00 0.00 N ATOM 520 CA CYS A 37 4.272 -14.676 -1.772 1.00 0.00 C ATOM 521 C CYS A 37 5.338 -13.629 -1.931 1.00 0.00 C ATOM 522 O CYS A 37 6.236 -13.762 -2.736 1.00 0.00 O ATOM 523 CB CYS A 37 3.208 -14.605 -2.878 1.00 0.00 C ATOM 524 SG CYS A 37 2.017 -13.256 -2.750 1.00 0.00 S ATOM 0 H CYS A 37 3.020 -13.875 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 37 4.678 -15.679 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.717 -14.523 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.660 -15.547 -2.887 1.00 0.00 H new ATOM 0 HG CYS A 37 1.183 -13.318 -3.745 1.00 0.00 H new ATOM 529 N GLY A 38 5.220 -12.598 -1.109 1.00 0.00 N ATOM 530 CA GLY A 38 6.166 -11.512 -1.073 1.00 0.00 C ATOM 531 C GLY A 38 6.030 -10.540 -2.225 1.00 0.00 C ATOM 532 O GLY A 38 7.000 -9.914 -2.653 1.00 0.00 O ATOM 0 H GLY A 38 4.453 -12.498 -0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.044 -10.969 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.176 -11.923 -1.075 1.00 0.00 H new ATOM 536 N LEU A 39 4.814 -10.445 -2.728 1.00 0.00 N ATOM 537 CA LEU A 39 4.517 -9.570 -3.851 1.00 0.00 C ATOM 538 C LEU A 39 4.853 -8.138 -3.485 1.00 0.00 C ATOM 539 O LEU A 39 5.701 -7.919 -2.613 1.00 0.00 O ATOM 540 CB LEU A 39 3.071 -9.719 -4.331 1.00 0.00 C ATOM 541 CG LEU A 39 2.008 -9.033 -3.478 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.272 -7.968 -4.277 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.033 -10.061 -2.960 1.00 0.00 C ATOM 0 H LEU A 39 4.010 -10.965 -2.376 1.00 0.00 H new ATOM 0 HA LEU A 39 5.141 -9.866 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.004 -9.326 -5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.835 -10.782 -4.385 1.00 0.00 H new ATOM 0 HG LEU A 39 2.500 -8.544 -2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.520 -7.494 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.982 -7.216 -4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.786 -8.429 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.275 -9.569 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.554 -10.564 -3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.565 -10.794 -2.354 1.00 0.00 H new ATOM 555 N VAL A 40 4.152 -7.172 -4.081 1.00 0.00 N ATOM 556 CA VAL A 40 4.362 -5.761 -3.793 1.00 0.00 C ATOM 557 C VAL A 40 3.176 -4.947 -4.336 1.00 0.00 C ATOM 558 O VAL A 40 2.818 -5.083 -5.506 1.00 0.00 O ATOM 559 CB VAL A 40 5.677 -5.260 -4.432 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.913 -3.798 -4.104 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.853 -6.103 -3.965 1.00 0.00 C ATOM 0 H VAL A 40 3.426 -7.350 -4.775 1.00 0.00 H new ATOM 0 HA VAL A 40 4.435 -5.631 -2.713 1.00 0.00 H new ATOM 0 HB VAL A 40 5.587 -5.358 -5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.844 -3.468 -4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.086 -3.201 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.978 -3.674 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.770 -5.735 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.940 -6.037 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.693 -7.142 -4.254 1.00 0.00 H new ATOM 571 N VAL A 41 2.563 -4.108 -3.494 1.00 0.00 N ATOM 572 CA VAL A 41 1.416 -3.295 -3.930 1.00 0.00 C ATOM 573 C VAL A 41 1.444 -1.901 -3.314 1.00 0.00 C ATOM 574 O VAL A 41 1.939 -1.707 -2.214 1.00 0.00 O ATOM 575 CB VAL A 41 0.048 -3.932 -3.580 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.942 -3.712 -4.710 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.163 -5.408 -3.279 1.00 0.00 C ATOM 0 H VAL A 41 2.835 -3.973 -2.520 1.00 0.00 H new ATOM 0 HA VAL A 41 1.516 -3.238 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.312 -3.439 -2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.898 -4.165 -4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.079 -2.643 -4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.560 -4.170 -5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.822 -5.808 -3.040 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.564 -5.927 -4.150 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.831 -5.555 -2.430 1.00 0.00 H new ATOM 587 N GLY A 42 0.869 -0.936 -4.019 1.00 0.00 N ATOM 588 CA GLY A 42 0.820 0.416 -3.506 1.00 0.00 C ATOM 589 C GLY A 42 1.594 1.387 -4.364 1.00 0.00 C ATOM 590 O GLY A 42 2.514 1.000 -5.084 1.00 0.00 O ATOM 0 H GLY A 42 0.437 -1.066 -4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.219 0.740 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.221 0.432 -2.493 1.00 0.00 H new ATOM 594 N ASP A 43 1.217 2.651 -4.284 1.00 0.00 N ATOM 595 CA ASP A 43 1.874 3.694 -5.054 1.00 0.00 C ATOM 596 C ASP A 43 1.668 5.057 -4.403 1.00 0.00 C ATOM 597 O ASP A 43 1.577 6.076 -5.088 1.00 0.00 O ATOM 598 CB ASP A 43 1.339 3.714 -6.486 1.00 0.00 C ATOM 599 CG ASP A 43 2.304 4.368 -7.455 1.00 0.00 C ATOM 600 OD1 ASP A 43 2.959 5.357 -7.063 1.00 0.00 O ATOM 601 OD2 ASP A 43 2.405 3.892 -8.605 1.00 0.00 O ATOM 0 H ASP A 43 0.456 2.982 -3.691 1.00 0.00 H new ATOM 0 HA ASP A 43 2.942 3.478 -5.077 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.139 2.693 -6.810 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.389 4.247 -6.508 1.00 0.00 H new ATOM 606 N ARG A 44 1.596 5.069 -3.075 1.00 0.00 N ATOM 607 CA ARG A 44 1.400 6.309 -2.331 1.00 0.00 C ATOM 608 C ARG A 44 2.492 7.322 -2.662 1.00 0.00 C ATOM 609 O ARG A 44 3.681 7.009 -2.598 1.00 0.00 O ATOM 610 CB ARG A 44 1.387 6.030 -0.827 1.00 0.00 C ATOM 611 CG ARG A 44 0.376 4.974 -0.410 1.00 0.00 C ATOM 612 CD ARG A 44 -0.294 5.328 0.908 1.00 0.00 C ATOM 613 NE ARG A 44 0.660 5.835 1.893 1.00 0.00 N ATOM 614 CZ ARG A 44 0.311 6.502 2.990 1.00 0.00 C ATOM 615 NH1 ARG A 44 -0.969 6.742 3.249 1.00 0.00 N ATOM 616 NH2 ARG A 44 1.242 6.929 3.830 1.00 0.00 N ATOM 0 H ARG A 44 1.670 4.235 -2.493 1.00 0.00 H new ATOM 0 HA ARG A 44 0.438 6.730 -2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.382 5.710 -0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.171 6.957 -0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.381 4.868 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.874 4.009 -0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.065 6.078 0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.793 4.446 1.309 1.00 0.00 H new ATOM 0 HE ARG A 44 1.653 5.667 1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.690 6.415 2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.232 7.254 4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.227 6.746 3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.974 7.440 4.671 1.00 0.00 H new ATOM 630 N VAL A 45 2.081 8.534 -3.017 1.00 0.00 N ATOM 631 CA VAL A 45 3.026 9.590 -3.358 1.00 0.00 C ATOM 632 C VAL A 45 2.305 10.905 -3.639 1.00 0.00 C ATOM 633 O VAL A 45 1.344 10.947 -4.408 1.00 0.00 O ATOM 634 CB VAL A 45 3.876 9.205 -4.586 1.00 0.00 C ATOM 635 CG1 VAL A 45 2.993 9.001 -5.810 1.00 0.00 C ATOM 636 CG2 VAL A 45 4.941 10.259 -4.855 1.00 0.00 C ATOM 0 H VAL A 45 1.101 8.809 -3.076 1.00 0.00 H new ATOM 0 HA VAL A 45 3.683 9.719 -2.498 1.00 0.00 H new ATOM 0 HB VAL A 45 4.379 8.262 -4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.613 8.730 -6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.277 8.203 -5.613 1.00 0.00 H new ATOM 0 HG13 VAL A 45 2.456 9.924 -6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.529 9.968 -5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.462 11.220 -5.045 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.595 10.345 -3.987 1.00 0.00 H new ATOM 646 N ILE A 46 2.777 11.979 -3.012 1.00 0.00 N ATOM 647 CA ILE A 46 2.181 13.296 -3.195 1.00 0.00 C ATOM 648 C ILE A 46 3.033 14.380 -2.539 1.00 0.00 C ATOM 649 O ILE A 46 3.323 15.407 -3.149 1.00 0.00 O ATOM 650 CB ILE A 46 0.749 13.351 -2.622 1.00 0.00 C ATOM 651 CG1 ILE A 46 0.131 14.734 -2.851 1.00 0.00 C ATOM 652 CG2 ILE A 46 0.753 13.006 -1.140 1.00 0.00 C ATOM 653 CD1 ILE A 46 -1.353 14.787 -2.560 1.00 0.00 C ATOM 0 H ILE A 46 3.571 11.961 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 46 2.136 13.479 -4.269 1.00 0.00 H new ATOM 0 HB ILE A 46 0.141 12.612 -3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.643 15.461 -2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.301 15.033 -3.885 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.265 13.050 -0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.151 12.001 -1.002 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.377 13.720 -0.602 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.724 15.795 -2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.876 14.084 -3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.529 14.519 -1.518 1.00 0.00 H new ATOM 665 N ASP A 47 3.435 14.139 -1.292 1.00 0.00 N ATOM 666 CA ASP A 47 4.260 15.091 -0.551 1.00 0.00 C ATOM 667 C ASP A 47 3.661 16.494 -0.591 1.00 0.00 C ATOM 668 O ASP A 47 3.833 17.226 -1.566 1.00 0.00 O ATOM 669 CB ASP A 47 5.680 15.115 -1.119 1.00 0.00 C ATOM 670 CG ASP A 47 6.585 14.094 -0.458 1.00 0.00 C ATOM 671 OD1 ASP A 47 6.256 13.647 0.662 1.00 0.00 O ATOM 672 OD2 ASP A 47 7.623 13.743 -1.057 1.00 0.00 O ATOM 0 H ASP A 47 3.202 13.292 -0.774 1.00 0.00 H new ATOM 0 HA ASP A 47 4.293 14.765 0.489 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.643 14.923 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.104 16.111 -0.988 1.00 0.00 H new ATOM 677 N VAL A 48 2.962 16.866 0.476 1.00 0.00 N ATOM 678 CA VAL A 48 2.342 18.182 0.563 1.00 0.00 C ATOM 679 C VAL A 48 3.350 19.235 1.014 1.00 0.00 C ATOM 680 O VAL A 48 4.072 19.040 1.992 1.00 0.00 O ATOM 681 CB VAL A 48 1.151 18.180 1.538 1.00 0.00 C ATOM 682 CG1 VAL A 48 0.402 19.502 1.473 1.00 0.00 C ATOM 683 CG2 VAL A 48 0.218 17.015 1.239 1.00 0.00 C ATOM 0 H VAL A 48 2.811 16.274 1.293 1.00 0.00 H new ATOM 0 HA VAL A 48 1.983 18.428 -0.436 1.00 0.00 H new ATOM 0 HB VAL A 48 1.536 18.058 2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.436 19.480 2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.076 20.316 1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.029 19.659 0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.618 17.030 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.159 17.103 0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.762 16.077 1.344 1.00 0.00 H new ATOM 693 N GLY A 49 3.394 20.351 0.293 1.00 0.00 N ATOM 694 CA GLY A 49 4.318 21.418 0.634 1.00 0.00 C ATOM 695 C GLY A 49 3.684 22.472 1.523 1.00 0.00 C ATOM 696 O GLY A 49 2.754 23.163 1.111 1.00 0.00 O ATOM 0 H GLY A 49 2.807 20.536 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.186 20.995 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.679 21.888 -0.281 1.00 0.00 H new ATOM 700 N SER A 50 4.192 22.592 2.746 1.00 0.00 N ATOM 701 CA SER A 50 3.672 23.569 3.700 1.00 0.00 C ATOM 702 C SER A 50 4.390 23.455 5.041 1.00 0.00 C ATOM 703 O SER A 50 4.645 24.459 5.708 1.00 0.00 O ATOM 704 CB SER A 50 2.166 23.374 3.896 1.00 0.00 C ATOM 705 OG SER A 50 1.480 24.613 3.841 1.00 0.00 O ATOM 0 H SER A 50 4.963 22.026 3.101 1.00 0.00 H new ATOM 0 HA SER A 50 3.852 24.565 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.779 22.706 3.126 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.980 22.894 4.857 1.00 0.00 H new ATOM 0 HG SER A 50 0.520 24.461 3.967 1.00 0.00 H new ATOM 711 N GLU A 51 4.712 22.226 5.431 1.00 0.00 N ATOM 712 CA GLU A 51 5.400 21.978 6.695 1.00 0.00 C ATOM 713 C GLU A 51 6.736 22.715 6.755 1.00 0.00 C ATOM 714 O GLU A 51 7.282 22.932 7.836 1.00 0.00 O ATOM 715 CB GLU A 51 5.625 20.478 6.888 1.00 0.00 C ATOM 716 CG GLU A 51 4.338 19.678 7.000 1.00 0.00 C ATOM 717 CD GLU A 51 3.724 19.753 8.384 1.00 0.00 C ATOM 718 OE1 GLU A 51 4.304 19.169 9.323 1.00 0.00 O ATOM 719 OE2 GLU A 51 2.661 20.394 8.529 1.00 0.00 O ATOM 0 H GLU A 51 4.508 21.385 4.891 1.00 0.00 H new ATOM 0 HA GLU A 51 4.768 22.355 7.499 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.208 20.096 6.050 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.220 20.321 7.788 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.620 20.047 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.539 18.636 6.752 1.00 0.00 H new ATOM 726 N TRP A 52 7.259 23.097 5.588 1.00 0.00 N ATOM 727 CA TRP A 52 8.533 23.809 5.504 1.00 0.00 C ATOM 728 C TRP A 52 9.695 22.911 5.920 1.00 0.00 C ATOM 729 O TRP A 52 10.561 22.586 5.107 1.00 0.00 O ATOM 730 CB TRP A 52 8.509 25.070 6.375 1.00 0.00 C ATOM 731 CG TRP A 52 7.681 26.177 5.795 1.00 0.00 C ATOM 732 CD1 TRP A 52 7.769 26.692 4.533 1.00 0.00 C ATOM 733 CD2 TRP A 52 6.641 26.906 6.456 1.00 0.00 C ATOM 734 NE1 TRP A 52 6.847 27.697 4.370 1.00 0.00 N ATOM 735 CE2 TRP A 52 6.142 27.848 5.535 1.00 0.00 C ATOM 736 CE3 TRP A 52 6.082 26.854 7.737 1.00 0.00 C ATOM 737 CZ2 TRP A 52 5.113 28.728 5.856 1.00 0.00 C ATOM 738 CZ3 TRP A 52 5.060 27.730 8.052 1.00 0.00 C ATOM 739 CH2 TRP A 52 4.584 28.656 7.115 1.00 0.00 C ATOM 0 H TRP A 52 6.817 22.924 4.685 1.00 0.00 H new ATOM 0 HA TRP A 52 8.679 24.102 4.464 1.00 0.00 H new ATOM 0 HB2 TRP A 52 8.121 24.814 7.361 1.00 0.00 H new ATOM 0 HB3 TRP A 52 9.530 25.425 6.516 1.00 0.00 H new ATOM 0 HD1 TRP A 52 8.462 26.358 3.775 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.709 28.243 3.519 1.00 0.00 H new ATOM 0 HE3 TRP A 52 6.442 26.143 8.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 4.745 29.443 5.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.621 27.700 9.038 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.784 29.326 7.392 1.00 0.00 H new ATOM 750 N ARG A 53 9.709 22.512 7.189 1.00 0.00 N ATOM 751 CA ARG A 53 10.768 21.653 7.710 1.00 0.00 C ATOM 752 C ARG A 53 12.101 22.393 7.742 1.00 0.00 C ATOM 753 O ARG A 53 12.837 22.411 6.757 1.00 0.00 O ATOM 754 CB ARG A 53 10.894 20.384 6.863 1.00 0.00 C ATOM 755 CG ARG A 53 11.311 19.160 7.661 1.00 0.00 C ATOM 756 CD ARG A 53 12.647 19.374 8.354 1.00 0.00 C ATOM 757 NE ARG A 53 13.190 18.130 8.893 1.00 0.00 N ATOM 758 CZ ARG A 53 14.145 18.078 9.819 1.00 0.00 C ATOM 759 NH1 ARG A 53 14.665 19.197 10.309 1.00 0.00 N ATOM 760 NH2 ARG A 53 14.582 16.905 10.256 1.00 0.00 N ATOM 0 H ARG A 53 8.999 22.770 7.875 1.00 0.00 H new ATOM 0 HA ARG A 53 10.503 21.372 8.729 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.938 20.184 6.379 1.00 0.00 H new ATOM 0 HB3 ARG A 53 11.622 20.557 6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.547 18.932 8.404 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.378 18.298 6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 53 13.357 19.803 7.647 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.525 20.096 9.161 1.00 0.00 H new ATOM 0 HE ARG A 53 12.816 17.250 8.539 1.00 0.00 H new ATOM 0 HH11 ARG A 53 14.333 20.102 9.976 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.397 19.152 11.018 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.186 16.042 9.883 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.314 16.865 10.965 1.00 0.00 H new ATOM 774 N THR A 54 12.402 23.007 8.883 1.00 0.00 N ATOM 775 CA THR A 54 13.645 23.752 9.047 1.00 0.00 C ATOM 776 C THR A 54 13.931 24.008 10.524 1.00 0.00 C ATOM 777 O THR A 54 13.077 23.779 11.380 1.00 0.00 O ATOM 778 CB THR A 54 13.568 25.080 8.292 1.00 0.00 C ATOM 779 OG1 THR A 54 12.938 24.907 7.035 1.00 0.00 O ATOM 780 CG2 THR A 54 14.922 25.708 8.041 1.00 0.00 C ATOM 0 H THR A 54 11.801 23.003 9.707 1.00 0.00 H new ATOM 0 HA THR A 54 14.459 23.155 8.635 1.00 0.00 H new ATOM 0 HB THR A 54 12.991 25.743 8.937 1.00 0.00 H new ATOM 0 HG1 THR A 54 13.186 24.035 6.662 1.00 0.00 H new ATOM 0 HG21 THR A 54 14.793 26.647 7.502 1.00 0.00 H new ATOM 0 HG22 THR A 54 15.416 25.901 8.993 1.00 0.00 H new ATOM 0 HG23 THR A 54 15.533 25.029 7.447 1.00 0.00 H new ATOM 788 N PHE A 55 15.138 24.485 10.815 1.00 0.00 N ATOM 789 CA PHE A 55 15.536 24.773 12.190 1.00 0.00 C ATOM 790 C PHE A 55 14.913 26.077 12.692 1.00 0.00 C ATOM 791 O PHE A 55 15.102 26.456 13.847 1.00 0.00 O ATOM 792 CB PHE A 55 17.060 24.851 12.294 1.00 0.00 C ATOM 793 CG PHE A 55 17.664 25.947 11.464 1.00 0.00 C ATOM 794 CD1 PHE A 55 18.026 25.718 10.146 1.00 0.00 C ATOM 795 CD2 PHE A 55 17.872 27.207 12.003 1.00 0.00 C ATOM 796 CE1 PHE A 55 18.583 26.725 9.381 1.00 0.00 C ATOM 797 CE2 PHE A 55 18.428 28.217 11.242 1.00 0.00 C ATOM 798 CZ PHE A 55 18.785 27.976 9.928 1.00 0.00 C ATOM 0 H PHE A 55 15.857 24.680 10.118 1.00 0.00 H new ATOM 0 HA PHE A 55 15.172 23.960 12.818 1.00 0.00 H new ATOM 0 HB2 PHE A 55 17.337 25.002 13.337 1.00 0.00 H new ATOM 0 HB3 PHE A 55 17.486 23.896 11.986 1.00 0.00 H new ATOM 0 HD1 PHE A 55 17.871 24.741 9.712 1.00 0.00 H new ATOM 0 HD2 PHE A 55 17.596 27.401 13.029 1.00 0.00 H new ATOM 0 HE1 PHE A 55 18.860 26.533 8.355 1.00 0.00 H new ATOM 0 HE2 PHE A 55 18.584 29.195 11.673 1.00 0.00 H new ATOM 0 HZ PHE A 55 19.220 28.764 9.332 1.00 0.00 H new ATOM 808 N SER A 56 14.170 26.763 11.822 1.00 0.00 N ATOM 809 CA SER A 56 13.524 28.022 12.187 1.00 0.00 C ATOM 810 C SER A 56 14.542 29.152 12.280 1.00 0.00 C ATOM 811 O SER A 56 15.749 28.913 12.329 1.00 0.00 O ATOM 812 CB SER A 56 12.778 27.880 13.517 1.00 0.00 C ATOM 813 OG SER A 56 12.132 26.623 13.608 1.00 0.00 O ATOM 0 H SER A 56 14.002 26.467 10.861 1.00 0.00 H new ATOM 0 HA SER A 56 12.806 28.267 11.404 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.479 27.993 14.344 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.042 28.678 13.612 1.00 0.00 H new ATOM 0 HG SER A 56 11.665 26.557 14.467 1.00 0.00 H new ATOM 819 N ASN A 57 14.047 30.385 12.301 1.00 0.00 N ATOM 820 CA ASN A 57 14.912 31.556 12.385 1.00 0.00 C ATOM 821 C ASN A 57 15.744 31.529 13.665 1.00 0.00 C ATOM 822 O ASN A 57 15.204 31.426 14.766 1.00 0.00 O ATOM 823 CB ASN A 57 14.075 32.838 12.331 1.00 0.00 C ATOM 824 CG ASN A 57 14.494 33.756 11.201 1.00 0.00 C ATOM 825 OD1 ASN A 57 15.191 33.343 10.275 1.00 0.00 O ATOM 826 ND2 ASN A 57 14.070 35.013 11.272 1.00 0.00 N ATOM 0 H ASN A 57 13.051 30.599 12.261 1.00 0.00 H new ATOM 0 HA ASN A 57 15.592 31.538 11.533 1.00 0.00 H new ATOM 0 HB2 ASN A 57 13.023 32.577 12.212 1.00 0.00 H new ATOM 0 HB3 ASN A 57 14.167 33.368 13.279 1.00 0.00 H new ATOM 0 HD21 ASN A 57 14.321 35.678 10.540 1.00 0.00 H new ATOM 0 HD22 ASN A 57 13.494 35.313 12.058 1.00 0.00 H new ATOM 833 N ASP A 58 17.061 31.623 13.509 1.00 0.00 N ATOM 834 CA ASP A 58 17.967 31.611 14.651 1.00 0.00 C ATOM 835 C ASP A 58 18.002 32.974 15.333 1.00 0.00 C ATOM 836 O ASP A 58 18.222 33.071 16.541 1.00 0.00 O ATOM 837 CB ASP A 58 19.376 31.215 14.205 1.00 0.00 C ATOM 838 CG ASP A 58 20.328 31.052 15.374 1.00 0.00 C ATOM 839 OD1 ASP A 58 20.619 32.062 16.048 1.00 0.00 O ATOM 840 OD2 ASP A 58 20.784 29.914 15.615 1.00 0.00 O ATOM 0 H ASP A 58 17.524 31.708 12.604 1.00 0.00 H new ATOM 0 HA ASP A 58 17.599 30.876 15.367 1.00 0.00 H new ATOM 0 HB2 ASP A 58 19.328 30.280 13.646 1.00 0.00 H new ATOM 0 HB3 ASP A 58 19.766 31.973 13.526 1.00 0.00 H new ATOM 845 N LYS A 59 17.782 34.028 14.552 1.00 0.00 N ATOM 846 CA LYS A 59 17.787 35.387 15.080 1.00 0.00 C ATOM 847 C LYS A 59 16.731 35.552 16.169 1.00 0.00 C ATOM 848 O LYS A 59 16.208 34.569 16.694 1.00 0.00 O ATOM 849 CB LYS A 59 17.540 36.395 13.954 1.00 0.00 C ATOM 850 CG LYS A 59 18.816 37.005 13.395 1.00 0.00 C ATOM 851 CD LYS A 59 18.902 36.837 11.886 1.00 0.00 C ATOM 852 CE LYS A 59 19.400 35.451 11.508 1.00 0.00 C ATOM 853 NZ LYS A 59 18.956 35.055 10.143 1.00 0.00 N ATOM 0 H LYS A 59 17.598 33.966 13.551 1.00 0.00 H new ATOM 0 HA LYS A 59 18.767 35.576 15.519 1.00 0.00 H new ATOM 0 HB2 LYS A 59 16.999 35.901 13.147 1.00 0.00 H new ATOM 0 HB3 LYS A 59 16.898 37.193 14.326 1.00 0.00 H new ATOM 0 HG2 LYS A 59 18.854 38.065 13.646 1.00 0.00 H new ATOM 0 HG3 LYS A 59 19.681 36.535 13.864 1.00 0.00 H new ATOM 0 HD2 LYS A 59 17.920 37.005 11.443 1.00 0.00 H new ATOM 0 HD3 LYS A 59 19.572 37.591 11.472 1.00 0.00 H new ATOM 0 HE2 LYS A 59 20.489 35.431 11.556 1.00 0.00 H new ATOM 0 HE3 LYS A 59 19.036 34.724 12.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 19.316 34.104 9.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 17.917 35.049 10.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 19.325 35.734 9.447 1.00 0.00 H new