USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 305 CYS SG : rot -174:sc= -1.95! USER MOD Set 1.2: A 308 CYS SG : rot 180:sc= -1.16! USER MOD Set 1.3: A 312 ASN : amide:sc= -1.8! C(o=-3.8!,f=-9.4!) USER MOD Set 1.4: A 319 CYS SG : rot 170:sc= 0.608 USER MOD Set 1.5: A 322 CYS SG : rot 180:sc= 0.456 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ 152:sc= -1.23 (180deg=-3.52!) USER MOD Single : A 306 THR OG1 : rot -0:sc= 0.896! USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.829 K(o=-0.83,f=-0.14) USER MOD Single : A 311 MET CE :methyl -124:sc= -0.591 (180deg=-1.85) USER MOD Single : A 317 SER OG : rot 180:sc= 0.0474 USER MOD Single : A 318 HIS : no HD1:sc= -4.46! C(o=-4.5!,f=-3.5!) USER MOD Single : A 320 ASN : amide:sc= -0.0624 X(o=-0.062,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.003 4.100 -0.573 1.00 0.00 N ATOM 136 CA LEU A 299 9.693 4.493 -1.079 1.00 0.00 C ATOM 137 C LEU A 299 9.429 3.894 -2.459 1.00 0.00 C ATOM 138 O LEU A 299 8.281 3.786 -2.891 1.00 0.00 O ATOM 139 CB LEU A 299 9.590 6.018 -1.147 1.00 0.00 C ATOM 140 CG LEU A 299 8.169 6.565 -1.305 1.00 0.00 C ATOM 141 CD1 LEU A 299 7.979 7.813 -0.456 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.872 6.863 -2.767 1.00 0.00 C ATOM 0 HA LEU A 299 8.940 4.109 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.026 6.437 -0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.194 6.371 -1.983 1.00 0.00 H new ATOM 0 HG LEU A 299 7.468 5.805 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 299 6.963 8.187 -0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 299 8.149 7.569 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 299 8.689 8.578 -0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.858 7.251 -2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.580 7.604 -3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.966 5.948 -3.351 1.00 0.00 H new ATOM 154 N ALA A 300 10.497 3.513 -3.149 1.00 0.00 N ATOM 155 CA ALA A 300 10.386 2.935 -4.484 1.00 0.00 C ATOM 156 C ALA A 300 9.626 1.612 -4.470 1.00 0.00 C ATOM 157 O ALA A 300 9.027 1.220 -5.471 1.00 0.00 O ATOM 158 CB ALA A 300 11.769 2.740 -5.087 1.00 0.00 C ATOM 0 H ALA A 300 11.454 3.594 -2.805 1.00 0.00 H new ATOM 0 HA ALA A 300 9.818 3.633 -5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.674 2.308 -6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.275 3.703 -5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.350 2.069 -4.455 1.00 0.00 H new ATOM 164 N ASP A 301 9.658 0.921 -3.336 1.00 0.00 N ATOM 165 CA ASP A 301 8.976 -0.364 -3.206 1.00 0.00 C ATOM 166 C ASP A 301 7.505 -0.187 -2.827 1.00 0.00 C ATOM 167 O ASP A 301 6.738 -1.150 -2.838 1.00 0.00 O ATOM 168 CB ASP A 301 9.679 -1.231 -2.162 1.00 0.00 C ATOM 169 CG ASP A 301 9.702 -2.698 -2.548 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.198 -3.014 -3.650 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.222 -3.529 -1.749 1.00 0.00 O ATOM 0 H ASP A 301 10.147 1.227 -2.495 1.00 0.00 H new ATOM 0 HA ASP A 301 9.016 -0.858 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.701 -0.877 -2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.175 -1.119 -1.202 1.00 0.00 H new ATOM 176 N TYR A 302 7.115 1.037 -2.482 1.00 0.00 N ATOM 177 CA TYR A 302 5.741 1.319 -2.090 1.00 0.00 C ATOM 178 C TYR A 302 4.742 0.841 -3.139 1.00 0.00 C ATOM 179 O TYR A 302 5.123 0.423 -4.232 1.00 0.00 O ATOM 180 CB TYR A 302 5.566 2.815 -1.846 1.00 0.00 C ATOM 181 CG TYR A 302 6.049 3.239 -0.484 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.158 2.633 0.085 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.399 4.230 0.237 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.609 2.997 1.328 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.845 4.604 1.489 1.00 0.00 C ATOM 186 CZ TYR A 302 6.953 3.985 2.033 1.00 0.00 C ATOM 187 OH TYR A 302 7.402 4.352 3.280 1.00 0.00 O ATOM 0 H TYR A 302 7.733 1.848 -2.467 1.00 0.00 H new ATOM 0 HA TYR A 302 5.540 0.772 -1.169 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.110 3.370 -2.610 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.513 3.076 -1.952 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.677 1.859 -0.461 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.532 4.716 -0.187 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.475 2.512 1.754 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.330 5.377 2.040 1.00 0.00 H new ATOM 0 HH TYR A 302 6.829 5.061 3.638 1.00 0.00 H new ATOM 197 N TRP A 303 3.461 0.907 -2.792 1.00 0.00 N ATOM 198 CA TRP A 303 2.397 0.485 -3.694 1.00 0.00 C ATOM 199 C TRP A 303 1.208 1.437 -3.604 1.00 0.00 C ATOM 200 O TRP A 303 1.101 2.224 -2.663 1.00 0.00 O ATOM 201 CB TRP A 303 1.954 -0.940 -3.358 1.00 0.00 C ATOM 202 CG TRP A 303 1.647 -1.136 -1.906 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.548 -1.302 -0.892 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.350 -1.184 -1.304 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.888 -1.449 0.304 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.537 -1.380 0.077 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.953 -1.081 -1.798 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.530 -1.475 0.967 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.010 -1.174 -0.914 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.793 -1.369 0.455 1.00 0.00 C ATOM 0 H TRP A 303 3.134 1.250 -1.889 1.00 0.00 H new ATOM 0 HA TRP A 303 2.782 0.506 -4.714 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.070 -1.187 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.738 -1.637 -3.654 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.621 -1.316 -1.013 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.331 -1.587 1.213 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.130 -0.931 -2.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.365 -1.627 2.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.021 -1.095 -1.285 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.641 -1.437 1.120 1.00 0.00 H new ATOM 221 N LYS A 304 0.319 1.364 -4.591 1.00 0.00 N ATOM 222 CA LYS A 304 -0.858 2.225 -4.623 1.00 0.00 C ATOM 223 C LYS A 304 -2.116 1.460 -4.223 1.00 0.00 C ATOM 224 O LYS A 304 -2.442 0.429 -4.812 1.00 0.00 O ATOM 225 CB LYS A 304 -1.038 2.823 -6.020 1.00 0.00 C ATOM 226 CG LYS A 304 -2.156 3.848 -6.102 1.00 0.00 C ATOM 227 CD LYS A 304 -1.709 5.108 -6.827 1.00 0.00 C ATOM 228 CE LYS A 304 -0.834 5.979 -5.940 1.00 0.00 C ATOM 229 NZ LYS A 304 0.578 5.506 -5.914 1.00 0.00 N ATOM 0 H LYS A 304 0.392 0.719 -5.377 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.703 3.028 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.103 3.291 -6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.241 2.019 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -3.011 3.414 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.489 4.105 -5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.159 4.835 -7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.583 5.675 -7.147 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.865 7.008 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -1.234 5.982 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.210 6.311 -5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.693 4.796 -5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 0.818 5.080 -6.832 1.00 0.00 H new ATOM 243 N CYS A 305 -2.824 1.975 -3.220 1.00 0.00 N ATOM 244 CA CYS A 305 -4.051 1.341 -2.745 1.00 0.00 C ATOM 245 C CYS A 305 -5.059 1.195 -3.881 1.00 0.00 C ATOM 246 O CYS A 305 -5.360 2.156 -4.588 1.00 0.00 O ATOM 247 CB CYS A 305 -4.666 2.149 -1.601 1.00 0.00 C ATOM 248 SG CYS A 305 -5.977 1.277 -0.711 1.00 0.00 S ATOM 0 H CYS A 305 -2.569 2.828 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.796 0.348 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.880 2.419 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.069 3.079 -2.002 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.523 2.080 0.153 1.00 0.00 H new ATOM 254 N THR A 306 -5.571 -0.020 -4.053 1.00 0.00 N ATOM 255 CA THR A 306 -6.533 -0.311 -5.112 1.00 0.00 C ATOM 256 C THR A 306 -7.905 0.314 -4.851 1.00 0.00 C ATOM 257 O THR A 306 -8.821 0.150 -5.657 1.00 0.00 O ATOM 258 CB THR A 306 -6.683 -1.824 -5.279 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.754 -2.128 -6.154 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.935 -2.549 -3.975 1.00 0.00 C ATOM 0 H THR A 306 -5.335 -0.823 -3.470 1.00 0.00 H new ATOM 0 HA THR A 306 -6.142 0.133 -6.028 1.00 0.00 H new ATOM 0 HB THR A 306 -5.731 -2.165 -5.686 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.170 -1.296 -6.463 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.032 -3.618 -4.166 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.101 -2.376 -3.295 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.854 -2.177 -3.523 1.00 0.00 H new ATOM 268 N SER A 307 -8.058 1.027 -3.735 1.00 0.00 N ATOM 269 CA SER A 307 -9.335 1.650 -3.416 1.00 0.00 C ATOM 270 C SER A 307 -9.206 3.165 -3.372 1.00 0.00 C ATOM 271 O SER A 307 -9.874 3.882 -4.117 1.00 0.00 O ATOM 272 CB SER A 307 -9.858 1.132 -2.076 1.00 0.00 C ATOM 273 OG SER A 307 -10.942 1.917 -1.613 1.00 0.00 O ATOM 0 H SER A 307 -7.322 1.184 -3.047 1.00 0.00 H new ATOM 0 HA SER A 307 -10.044 1.388 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 307 -10.176 0.095 -2.183 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.055 1.145 -1.339 1.00 0.00 H new ATOM 0 HG SER A 307 -11.259 1.564 -0.755 1.00 0.00 H new ATOM 279 N CYS A 308 -8.352 3.643 -2.480 1.00 0.00 N ATOM 280 CA CYS A 308 -8.139 5.073 -2.316 1.00 0.00 C ATOM 281 C CYS A 308 -6.919 5.570 -3.097 1.00 0.00 C ATOM 282 O CYS A 308 -6.740 6.775 -3.275 1.00 0.00 O ATOM 283 CB CYS A 308 -8.009 5.396 -0.826 1.00 0.00 C ATOM 284 SG CYS A 308 -6.372 5.088 -0.124 1.00 0.00 S ATOM 0 H CYS A 308 -7.794 3.060 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.001 5.597 -2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.263 6.445 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.742 4.806 -0.275 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.376 5.397 1.139 1.00 0.00 H new ATOM 290 N ASN A 309 -6.087 4.644 -3.571 1.00 0.00 N ATOM 291 CA ASN A 309 -4.899 5.006 -4.341 1.00 0.00 C ATOM 292 C ASN A 309 -3.918 5.840 -3.515 1.00 0.00 C ATOM 293 O ASN A 309 -3.672 7.008 -3.819 1.00 0.00 O ATOM 294 CB ASN A 309 -5.306 5.772 -5.602 1.00 0.00 C ATOM 295 CG ASN A 309 -5.396 4.874 -6.820 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.950 3.776 -6.756 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.851 5.338 -7.938 1.00 0.00 N ATOM 0 H ASN A 309 -6.213 3.641 -3.436 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.393 4.083 -4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.270 6.253 -5.436 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.583 6.565 -5.791 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.881 4.779 -8.790 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.402 6.254 -7.945 1.00 0.00 H new ATOM 304 N GLU A 310 -3.350 5.230 -2.480 1.00 0.00 N ATOM 305 CA GLU A 310 -2.381 5.911 -1.624 1.00 0.00 C ATOM 306 C GLU A 310 -1.039 5.186 -1.657 1.00 0.00 C ATOM 307 O GLU A 310 -0.968 4.012 -2.016 1.00 0.00 O ATOM 308 CB GLU A 310 -2.893 5.987 -0.186 1.00 0.00 C ATOM 309 CG GLU A 310 -2.446 7.235 0.556 1.00 0.00 C ATOM 310 CD GLU A 310 -3.483 8.340 0.515 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.454 9.147 -0.439 1.00 0.00 O ATOM 312 OE2 GLU A 310 -4.322 8.401 1.437 1.00 0.00 O ATOM 0 H GLU A 310 -3.543 4.265 -2.212 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.246 6.924 -2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.982 5.951 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.550 5.108 0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.233 6.980 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.515 7.599 0.120 1.00 0.00 H new ATOM 319 N MET A 311 0.021 5.894 -1.282 1.00 0.00 N ATOM 320 CA MET A 311 1.360 5.315 -1.274 1.00 0.00 C ATOM 321 C MET A 311 1.681 4.687 0.077 1.00 0.00 C ATOM 322 O MET A 311 2.008 5.385 1.036 1.00 0.00 O ATOM 323 CB MET A 311 2.402 6.384 -1.608 1.00 0.00 C ATOM 324 CG MET A 311 2.331 6.875 -3.044 1.00 0.00 C ATOM 325 SD MET A 311 3.959 7.072 -3.795 1.00 0.00 S ATOM 326 CE MET A 311 4.541 5.379 -3.794 1.00 0.00 C ATOM 0 H MET A 311 -0.020 6.867 -0.980 1.00 0.00 H new ATOM 0 HA MET A 311 1.390 4.533 -2.032 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.269 7.232 -0.936 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.397 5.981 -1.419 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.746 6.171 -3.636 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.805 7.829 -3.072 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.493 5.322 -3.266 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.810 4.743 -3.294 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.675 5.040 -4.821 1.00 0.00 H new ATOM 336 N ASN A 312 1.589 3.362 0.146 1.00 0.00 N ATOM 337 CA ASN A 312 1.874 2.641 1.382 1.00 0.00 C ATOM 338 C ASN A 312 3.120 1.772 1.236 1.00 0.00 C ATOM 339 O ASN A 312 3.356 1.182 0.181 1.00 0.00 O ATOM 340 CB ASN A 312 0.682 1.769 1.775 1.00 0.00 C ATOM 341 CG ASN A 312 -0.292 2.501 2.672 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.146 2.510 3.894 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.297 3.118 2.065 1.00 0.00 N ATOM 0 H ASN A 312 1.320 2.767 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 312 2.055 3.378 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.165 1.437 0.875 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.041 0.875 2.285 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.989 3.627 2.614 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.378 3.083 1.049 1.00 0.00 H new ATOM 350 N PRO A 313 3.937 1.676 2.300 1.00 0.00 N ATOM 351 CA PRO A 313 5.159 0.867 2.284 1.00 0.00 C ATOM 352 C PRO A 313 4.862 -0.624 2.162 1.00 0.00 C ATOM 353 O PRO A 313 3.736 -1.062 2.396 1.00 0.00 O ATOM 354 CB PRO A 313 5.815 1.175 3.633 1.00 0.00 C ATOM 355 CG PRO A 313 4.697 1.632 4.505 1.00 0.00 C ATOM 356 CD PRO A 313 3.731 2.341 3.599 1.00 0.00 C ATOM 0 HA PRO A 313 5.791 1.104 1.428 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.303 0.292 4.046 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.580 1.945 3.534 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.219 0.788 5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.059 2.298 5.288 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.703 2.237 3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.942 3.409 3.542 1.00 0.00 H new ATOM 364 N PRO A 314 5.874 -1.427 1.794 1.00 0.00 N ATOM 365 CA PRO A 314 5.717 -2.877 1.642 1.00 0.00 C ATOM 366 C PRO A 314 5.227 -3.542 2.924 1.00 0.00 C ATOM 367 O PRO A 314 4.499 -4.534 2.882 1.00 0.00 O ATOM 368 CB PRO A 314 7.128 -3.366 1.287 1.00 0.00 C ATOM 369 CG PRO A 314 8.040 -2.251 1.675 1.00 0.00 C ATOM 370 CD PRO A 314 7.247 -0.990 1.497 1.00 0.00 C ATOM 0 HA PRO A 314 4.971 -3.125 0.887 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.374 -4.281 1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.211 -3.590 0.223 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.373 -2.360 2.707 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.933 -2.242 1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.578 -0.204 2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.336 -0.595 0.485 1.00 0.00 H new ATOM 378 N LEU A 315 5.629 -2.987 4.063 1.00 0.00 N ATOM 379 CA LEU A 315 5.226 -3.524 5.359 1.00 0.00 C ATOM 380 C LEU A 315 4.603 -2.429 6.228 1.00 0.00 C ATOM 381 O LEU A 315 5.268 -1.450 6.567 1.00 0.00 O ATOM 382 CB LEU A 315 6.434 -4.133 6.076 1.00 0.00 C ATOM 383 CG LEU A 315 6.097 -5.213 7.106 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.536 -6.449 6.420 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.328 -5.569 7.925 1.00 0.00 C ATOM 0 H LEU A 315 6.233 -2.167 4.115 1.00 0.00 H new ATOM 0 HA LEU A 315 4.480 -4.301 5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.103 -4.560 5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.982 -3.334 6.575 1.00 0.00 H new ATOM 0 HG LEU A 315 5.336 -4.820 7.780 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.302 -7.206 7.169 1.00 0.00 H new ATOM 0 HD12 LEU A 315 4.629 -6.184 5.877 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.274 -6.844 5.722 1.00 0.00 H new ATOM 0 HD21 LEU A 315 7.071 -6.339 8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.110 -5.942 7.263 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.687 -4.682 8.447 1.00 0.00 H new ATOM 397 N PRO A 316 3.316 -2.572 6.607 1.00 0.00 N ATOM 398 CA PRO A 316 2.479 -3.715 6.232 1.00 0.00 C ATOM 399 C PRO A 316 1.958 -3.601 4.805 1.00 0.00 C ATOM 400 O PRO A 316 1.953 -2.516 4.222 1.00 0.00 O ATOM 401 CB PRO A 316 1.329 -3.646 7.232 1.00 0.00 C ATOM 402 CG PRO A 316 1.192 -2.197 7.544 1.00 0.00 C ATOM 403 CD PRO A 316 2.575 -1.605 7.439 1.00 0.00 C ATOM 0 HA PRO A 316 3.028 -4.656 6.258 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.409 -4.049 6.808 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.547 -4.226 8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.509 -1.713 6.847 1.00 0.00 H new ATOM 0 HG3 PRO A 316 0.783 -2.052 8.544 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.552 -0.617 6.978 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.035 -1.488 8.420 1.00 0.00 H new ATOM 411 N SER A 317 1.523 -4.723 4.243 1.00 0.00 N ATOM 412 CA SER A 317 1.003 -4.744 2.879 1.00 0.00 C ATOM 413 C SER A 317 -0.461 -4.306 2.830 1.00 0.00 C ATOM 414 O SER A 317 -1.267 -4.887 2.102 1.00 0.00 O ATOM 415 CB SER A 317 1.151 -6.145 2.278 1.00 0.00 C ATOM 416 OG SER A 317 1.926 -6.984 3.118 1.00 0.00 O ATOM 0 H SER A 317 1.520 -5.630 4.710 1.00 0.00 H new ATOM 0 HA SER A 317 1.586 -4.035 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.165 -6.586 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.620 -6.075 1.297 1.00 0.00 H new ATOM 0 HG SER A 317 2.003 -7.872 2.712 1.00 0.00 H new ATOM 422 N HIS A 318 -0.803 -3.274 3.600 1.00 0.00 N ATOM 423 CA HIS A 318 -2.168 -2.764 3.627 1.00 0.00 C ATOM 424 C HIS A 318 -2.176 -1.246 3.785 1.00 0.00 C ATOM 425 O HIS A 318 -1.282 -0.672 4.407 1.00 0.00 O ATOM 426 CB HIS A 318 -2.965 -3.423 4.759 1.00 0.00 C ATOM 427 CG HIS A 318 -2.563 -2.971 6.128 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.869 -3.771 7.012 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.762 -1.795 6.766 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.659 -3.105 8.134 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.191 -1.904 8.011 1.00 0.00 N ATOM 0 H HIS A 318 -0.154 -2.778 4.211 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.643 -3.012 2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.025 -3.212 4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.843 -4.504 4.694 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.275 -0.931 6.370 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.140 -3.480 9.004 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.180 -1.175 8.724 1.00 0.00 H new ATOM 440 N CYS A 319 -3.187 -0.603 3.212 1.00 0.00 N ATOM 441 CA CYS A 319 -3.307 0.848 3.283 1.00 0.00 C ATOM 442 C CYS A 319 -3.513 1.316 4.718 1.00 0.00 C ATOM 443 O CYS A 319 -4.501 0.969 5.359 1.00 0.00 O ATOM 444 CB CYS A 319 -4.463 1.330 2.407 1.00 0.00 C ATOM 445 SG CYS A 319 -4.448 3.108 2.086 1.00 0.00 S ATOM 0 H CYS A 319 -3.935 -1.063 2.693 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.375 1.277 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.431 0.799 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.405 1.066 2.888 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.322 3.390 1.166 1.00 0.00 H new ATOM 450 N ASN A 320 -2.574 2.113 5.215 1.00 0.00 N ATOM 451 CA ASN A 320 -2.657 2.633 6.575 1.00 0.00 C ATOM 452 C ASN A 320 -3.685 3.761 6.681 1.00 0.00 C ATOM 453 O ASN A 320 -3.939 4.275 7.770 1.00 0.00 O ATOM 454 CB ASN A 320 -1.287 3.134 7.034 1.00 0.00 C ATOM 455 CG ASN A 320 -0.459 2.041 7.681 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.946 1.297 8.533 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.803 1.938 7.280 1.00 0.00 N ATOM 0 H ASN A 320 -1.748 2.413 4.698 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.980 1.818 7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.746 3.538 6.179 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.421 3.952 7.742 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.409 1.222 7.681 1.00 0.00 H new ATOM 0 HD22 ASN A 320 1.167 2.575 6.571 1.00 0.00 H new ATOM 464 N ARG A 321 -4.270 4.146 5.547 1.00 0.00 N ATOM 465 CA ARG A 321 -5.261 5.216 5.529 1.00 0.00 C ATOM 466 C ARG A 321 -6.682 4.656 5.548 1.00 0.00 C ATOM 467 O ARG A 321 -7.441 4.900 6.485 1.00 0.00 O ATOM 468 CB ARG A 321 -5.065 6.097 4.294 1.00 0.00 C ATOM 469 CG ARG A 321 -5.331 7.572 4.550 1.00 0.00 C ATOM 470 CD ARG A 321 -6.621 8.032 3.890 1.00 0.00 C ATOM 471 NE ARG A 321 -7.376 8.947 4.741 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.661 9.241 4.557 1.00 0.00 C ATOM 473 NH1 ARG A 321 -9.337 8.696 3.554 1.00 0.00 N ATOM 474 NH2 ARG A 321 -9.272 10.085 5.379 1.00 0.00 N ATOM 0 H ARG A 321 -4.075 3.734 4.635 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.120 5.818 6.427 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.044 5.978 3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.727 5.749 3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.387 7.751 5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.497 8.163 4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.389 8.524 2.945 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.237 7.164 3.655 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.890 9.387 5.523 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -8.872 8.048 2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -10.322 8.925 3.418 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -8.757 10.508 6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -10.257 10.311 5.239 1.00 0.00 H new ATOM 488 N CYS A 322 -7.039 3.913 4.504 1.00 0.00 N ATOM 489 CA CYS A 322 -8.376 3.333 4.405 1.00 0.00 C ATOM 490 C CYS A 322 -8.396 1.870 4.859 1.00 0.00 C ATOM 491 O CYS A 322 -9.466 1.280 5.009 1.00 0.00 O ATOM 492 CB CYS A 322 -8.903 3.453 2.968 1.00 0.00 C ATOM 493 SG CYS A 322 -8.284 2.194 1.823 1.00 0.00 S ATOM 0 H CYS A 322 -6.425 3.699 3.718 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.029 3.894 5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.991 3.400 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.639 4.437 2.581 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.794 2.391 0.644 1.00 0.00 H new ATOM 498 N TRP A 323 -7.217 1.289 5.076 1.00 0.00 N ATOM 499 CA TRP A 323 -7.122 -0.104 5.510 1.00 0.00 C ATOM 500 C TRP A 323 -7.532 -1.054 4.387 1.00 0.00 C ATOM 501 O TRP A 323 -8.620 -1.629 4.413 1.00 0.00 O ATOM 502 CB TRP A 323 -7.995 -0.339 6.748 1.00 0.00 C ATOM 503 CG TRP A 323 -7.269 -1.032 7.862 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.601 -0.442 8.896 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.139 -2.445 8.053 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.062 -1.402 9.718 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.379 -2.640 9.223 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.591 -3.565 7.350 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.063 -3.908 9.703 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.277 -4.823 7.828 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.519 -4.986 8.995 1.00 0.00 C ATOM 0 H TRP A 323 -6.319 1.758 4.959 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.083 -0.308 5.769 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.369 0.620 7.108 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.863 -0.933 6.464 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.510 0.624 9.046 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.515 -1.222 10.560 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.175 -3.449 6.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.479 -4.036 10.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.622 -5.695 7.293 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.290 -5.983 9.343 1.00 0.00 H new ATOM 522 N ALA A 324 -6.656 -1.212 3.400 1.00 0.00 N ATOM 523 CA ALA A 324 -6.933 -2.093 2.271 1.00 0.00 C ATOM 524 C ALA A 324 -5.663 -2.777 1.778 1.00 0.00 C ATOM 525 O ALA A 324 -4.738 -2.119 1.303 1.00 0.00 O ATOM 526 CB ALA A 324 -7.585 -1.312 1.139 1.00 0.00 C ATOM 0 H ALA A 324 -5.751 -0.743 3.359 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.621 -2.867 2.610 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.786 -1.982 0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.521 -0.877 1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.915 -0.516 0.813 1.00 0.00 H new ATOM 532 N LEU A 325 -5.627 -4.101 1.890 1.00 0.00 N ATOM 533 CA LEU A 325 -4.469 -4.872 1.450 1.00 0.00 C ATOM 534 C LEU A 325 -4.227 -4.678 -0.043 1.00 0.00 C ATOM 535 O LEU A 325 -5.172 -4.556 -0.823 1.00 0.00 O ATOM 536 CB LEU A 325 -4.670 -6.357 1.761 1.00 0.00 C ATOM 537 CG LEU A 325 -4.081 -6.822 3.094 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.734 -6.081 4.252 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.250 -8.325 3.257 1.00 0.00 C ATOM 0 H LEU A 325 -6.384 -4.662 2.281 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.594 -4.513 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -5.739 -6.572 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.224 -6.945 0.959 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.015 -6.595 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.303 -6.424 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.561 -5.010 4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.806 -6.277 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.825 -8.638 4.211 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.310 -8.577 3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.736 -8.839 2.445 1.00 0.00 H new