USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 -158:sc= -6.05! USER MOD Set 1.2: A 308 CYS SG : rot 153:sc= -2.81 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.17 K(o=-11,f=-12!) USER MOD Set 1.4: A 319 CYS SG : rot 157:sc= 1.52 USER MOD Set 1.5: A 322 CYS SG : rot -109:sc= -2.11! USER MOD Single : A 302 TYR OH : rot 180:sc= -0.0138 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= -0.33 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -1.85 K(o=-1.9,f=-0.13) USER MOD Single : A 311 MET CE :methyl -110:sc= -1.81 (180deg=-3.31!) USER MOD Single : A 317 SER OG : rot 180:sc= 0.0536 USER MOD Single : A 318 HIS : no HD1:sc= -8.47! C(o=-8.5!,f=-7.3!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.342 3.698 -0.633 1.00 0.00 N ATOM 136 CA LEU A 299 9.978 4.159 -0.866 1.00 0.00 C ATOM 137 C LEU A 299 9.474 3.730 -2.243 1.00 0.00 C ATOM 138 O LEU A 299 8.270 3.731 -2.501 1.00 0.00 O ATOM 139 CB LEU A 299 9.908 5.682 -0.737 1.00 0.00 C ATOM 140 CG LEU A 299 9.827 6.208 0.699 1.00 0.00 C ATOM 141 CD1 LEU A 299 10.719 7.428 0.874 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.388 6.540 1.064 1.00 0.00 C ATOM 0 HA LEU A 299 9.336 3.702 -0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.787 6.113 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.038 6.038 -1.288 1.00 0.00 H new ATOM 0 HG LEU A 299 10.181 5.427 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 299 10.647 7.787 1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 299 11.752 7.158 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.397 8.215 0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 299 8.349 6.912 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.007 7.303 0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.775 5.642 0.981 1.00 0.00 H new ATOM 154 N ALA A 300 10.400 3.370 -3.123 1.00 0.00 N ATOM 155 CA ALA A 300 10.051 2.946 -4.474 1.00 0.00 C ATOM 156 C ALA A 300 9.224 1.665 -4.459 1.00 0.00 C ATOM 157 O ALA A 300 8.379 1.452 -5.327 1.00 0.00 O ATOM 158 CB ALA A 300 11.311 2.750 -5.306 1.00 0.00 C ATOM 0 H ALA A 300 11.401 3.363 -2.925 1.00 0.00 H new ATOM 0 HA ALA A 300 9.444 3.731 -4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.037 2.434 -6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.862 3.689 -5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 300 11.937 1.987 -4.844 1.00 0.00 H new ATOM 164 N ASP A 301 9.473 0.816 -3.469 1.00 0.00 N ATOM 165 CA ASP A 301 8.752 -0.446 -3.345 1.00 0.00 C ATOM 166 C ASP A 301 7.290 -0.218 -2.956 1.00 0.00 C ATOM 167 O ASP A 301 6.479 -1.144 -3.001 1.00 0.00 O ATOM 168 CB ASP A 301 9.435 -1.344 -2.310 1.00 0.00 C ATOM 169 CG ASP A 301 10.026 -2.594 -2.931 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.389 -2.550 -4.124 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.126 -3.618 -2.222 1.00 0.00 O ATOM 0 H ASP A 301 10.168 0.978 -2.741 1.00 0.00 H new ATOM 0 HA ASP A 301 8.770 -0.938 -4.317 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.224 -0.782 -1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.712 -1.628 -1.546 1.00 0.00 H new ATOM 176 N TYR A 302 6.958 1.012 -2.567 1.00 0.00 N ATOM 177 CA TYR A 302 5.598 1.346 -2.165 1.00 0.00 C ATOM 178 C TYR A 302 4.580 0.917 -3.217 1.00 0.00 C ATOM 179 O TYR A 302 4.945 0.510 -4.319 1.00 0.00 O ATOM 180 CB TYR A 302 5.486 2.845 -1.904 1.00 0.00 C ATOM 181 CG TYR A 302 5.975 3.230 -0.532 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.093 2.613 0.009 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.320 4.188 0.227 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.547 2.937 1.264 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.772 4.524 1.489 1.00 0.00 C ATOM 186 CZ TYR A 302 6.886 3.894 2.004 1.00 0.00 C ATOM 187 OH TYR A 302 7.339 4.221 3.262 1.00 0.00 O ATOM 0 H TYR A 302 7.614 1.792 -2.523 1.00 0.00 H new ATOM 0 HA TYR A 302 5.375 0.801 -1.248 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.061 3.385 -2.656 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.446 3.153 -2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.616 1.864 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.445 4.678 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.418 2.444 1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.256 5.275 2.069 1.00 0.00 H new ATOM 0 HH TYR A 302 6.762 4.913 3.648 1.00 0.00 H new ATOM 197 N TRP A 303 3.300 1.009 -2.867 1.00 0.00 N ATOM 198 CA TRP A 303 2.228 0.628 -3.780 1.00 0.00 C ATOM 199 C TRP A 303 1.079 1.630 -3.721 1.00 0.00 C ATOM 200 O TRP A 303 1.037 2.489 -2.840 1.00 0.00 O ATOM 201 CB TRP A 303 1.719 -0.772 -3.435 1.00 0.00 C ATOM 202 CG TRP A 303 1.417 -0.943 -1.978 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.319 -1.114 -0.967 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.122 -0.957 -1.369 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.663 -1.230 0.234 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.313 -1.137 0.013 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.181 -0.831 -1.858 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.749 -1.195 0.910 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.236 -0.890 -0.966 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.014 -1.069 0.405 1.00 0.00 C ATOM 0 H TRP A 303 2.981 1.344 -1.958 1.00 0.00 H new ATOM 0 HA TRP A 303 2.628 0.625 -4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 303 0.818 -0.978 -4.014 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.465 -1.508 -3.734 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.391 -1.152 -1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.108 -1.364 1.142 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.361 -0.690 -2.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.581 -1.335 1.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.248 -0.797 -1.333 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.858 -1.108 1.077 1.00 0.00 H new ATOM 221 N LYS A 304 0.147 1.514 -4.662 1.00 0.00 N ATOM 222 CA LYS A 304 -1.004 2.410 -4.715 1.00 0.00 C ATOM 223 C LYS A 304 -2.260 1.712 -4.202 1.00 0.00 C ATOM 224 O LYS A 304 -2.612 0.627 -4.667 1.00 0.00 O ATOM 225 CB LYS A 304 -1.229 2.901 -6.147 1.00 0.00 C ATOM 226 CG LYS A 304 -2.281 3.992 -6.256 1.00 0.00 C ATOM 227 CD LYS A 304 -2.091 4.825 -7.514 1.00 0.00 C ATOM 228 CE LYS A 304 -1.198 6.028 -7.257 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.246 7.006 -8.378 1.00 0.00 N ATOM 0 H LYS A 304 0.166 0.808 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.797 3.266 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.286 3.275 -6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.526 2.057 -6.769 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -3.274 3.542 -6.263 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.229 4.638 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.654 4.207 -8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -3.061 5.162 -7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.507 6.519 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.171 5.693 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.624 7.811 -8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.927 6.546 -9.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -2.221 7.346 -8.501 1.00 0.00 H new ATOM 243 N CYS A 305 -2.931 2.336 -3.238 1.00 0.00 N ATOM 244 CA CYS A 305 -4.146 1.766 -2.663 1.00 0.00 C ATOM 245 C CYS A 305 -5.244 1.621 -3.713 1.00 0.00 C ATOM 246 O CYS A 305 -5.507 2.539 -4.488 1.00 0.00 O ATOM 247 CB CYS A 305 -4.645 2.623 -1.503 1.00 0.00 C ATOM 248 SG CYS A 305 -5.801 1.765 -0.411 1.00 0.00 S ATOM 0 H CYS A 305 -2.655 3.234 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.898 0.772 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.789 2.961 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.130 3.514 -1.903 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.518 2.637 0.233 1.00 0.00 H new ATOM 254 N THR A 306 -5.876 0.452 -3.730 1.00 0.00 N ATOM 255 CA THR A 306 -6.939 0.159 -4.688 1.00 0.00 C ATOM 256 C THR A 306 -8.145 1.087 -4.534 1.00 0.00 C ATOM 257 O THR A 306 -9.012 1.121 -5.408 1.00 0.00 O ATOM 258 CB THR A 306 -7.390 -1.295 -4.539 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.297 -1.713 -3.189 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.581 -2.262 -5.376 1.00 0.00 C ATOM 0 H THR A 306 -5.670 -0.313 -3.087 1.00 0.00 H new ATOM 0 HA THR A 306 -6.525 0.326 -5.682 1.00 0.00 H new ATOM 0 HB THR A 306 -8.422 -1.314 -4.888 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.591 -2.645 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 306 -6.953 -3.275 -5.223 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.673 -1.997 -6.429 1.00 0.00 H new ATOM 0 HG23 THR A 306 -5.533 -2.212 -5.079 1.00 0.00 H new ATOM 268 N SER A 307 -8.216 1.836 -3.434 1.00 0.00 N ATOM 269 CA SER A 307 -9.338 2.739 -3.219 1.00 0.00 C ATOM 270 C SER A 307 -8.872 4.185 -3.191 1.00 0.00 C ATOM 271 O SER A 307 -9.196 4.976 -4.077 1.00 0.00 O ATOM 272 CB SER A 307 -10.055 2.391 -1.911 1.00 0.00 C ATOM 273 OG SER A 307 -11.386 1.970 -2.155 1.00 0.00 O ATOM 0 H SER A 307 -7.519 1.834 -2.689 1.00 0.00 H new ATOM 0 HA SER A 307 -10.035 2.620 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.510 1.602 -1.393 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.060 3.260 -1.253 1.00 0.00 H new ATOM 0 HG SER A 307 -11.821 1.752 -1.304 1.00 0.00 H new ATOM 279 N CYS A 308 -8.118 4.522 -2.159 1.00 0.00 N ATOM 280 CA CYS A 308 -7.606 5.872 -1.989 1.00 0.00 C ATOM 281 C CYS A 308 -6.413 6.156 -2.903 1.00 0.00 C ATOM 282 O CYS A 308 -6.010 7.307 -3.065 1.00 0.00 O ATOM 283 CB CYS A 308 -7.218 6.085 -0.531 1.00 0.00 C ATOM 284 SG CYS A 308 -5.681 5.269 -0.034 1.00 0.00 S ATOM 0 H CYS A 308 -7.845 3.874 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.395 6.570 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.122 7.155 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.027 5.724 0.103 1.00 0.00 H new ATOM 0 HG CYS A 308 -5.143 5.922 0.953 1.00 0.00 H new ATOM 290 N ASN A 309 -5.848 5.108 -3.498 1.00 0.00 N ATOM 291 CA ASN A 309 -4.703 5.269 -4.387 1.00 0.00 C ATOM 292 C ASN A 309 -3.573 6.029 -3.695 1.00 0.00 C ATOM 293 O ASN A 309 -2.951 6.912 -4.287 1.00 0.00 O ATOM 294 CB ASN A 309 -5.125 6.000 -5.663 1.00 0.00 C ATOM 295 CG ASN A 309 -5.586 5.049 -6.749 1.00 0.00 C ATOM 296 OD1 ASN A 309 -6.047 3.943 -6.467 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.464 5.476 -8.001 1.00 0.00 N ATOM 0 H ASN A 309 -6.163 4.145 -3.381 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.335 4.277 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.929 6.698 -5.430 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.288 6.591 -6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.758 4.879 -8.774 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.076 6.401 -8.189 1.00 0.00 H new ATOM 304 N GLU A 310 -3.306 5.674 -2.441 1.00 0.00 N ATOM 305 CA GLU A 310 -2.246 6.320 -1.674 1.00 0.00 C ATOM 306 C GLU A 310 -0.960 5.510 -1.752 1.00 0.00 C ATOM 307 O GLU A 310 -0.968 4.349 -2.165 1.00 0.00 O ATOM 308 CB GLU A 310 -2.660 6.491 -0.209 1.00 0.00 C ATOM 309 CG GLU A 310 -1.726 7.379 0.597 1.00 0.00 C ATOM 310 CD GLU A 310 -1.486 8.724 -0.060 1.00 0.00 C ATOM 311 OE1 GLU A 310 -0.631 8.796 -0.968 1.00 0.00 O ATOM 312 OE2 GLU A 310 -2.153 9.704 0.332 1.00 0.00 O ATOM 0 H GLU A 310 -3.808 4.944 -1.936 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.073 7.305 -2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.665 6.911 -0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.707 5.509 0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.146 7.534 1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -0.772 6.869 0.731 1.00 0.00 H new ATOM 319 N MET A 311 0.140 6.131 -1.348 1.00 0.00 N ATOM 320 CA MET A 311 1.442 5.476 -1.363 1.00 0.00 C ATOM 321 C MET A 311 1.705 4.779 -0.034 1.00 0.00 C ATOM 322 O MET A 311 2.030 5.424 0.963 1.00 0.00 O ATOM 323 CB MET A 311 2.548 6.495 -1.645 1.00 0.00 C ATOM 324 CG MET A 311 2.487 7.087 -3.044 1.00 0.00 C ATOM 325 SD MET A 311 4.086 7.070 -3.880 1.00 0.00 S ATOM 326 CE MET A 311 4.495 5.329 -3.790 1.00 0.00 C ATOM 0 H MET A 311 0.157 7.091 -1.004 1.00 0.00 H new ATOM 0 HA MET A 311 1.440 4.729 -2.156 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.482 7.302 -0.915 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.517 6.016 -1.504 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.765 6.528 -3.639 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.124 8.113 -2.984 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.323 5.185 -3.096 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.627 4.769 -3.441 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.784 4.972 -4.778 1.00 0.00 H new ATOM 336 N ASN A 312 1.551 3.461 -0.025 1.00 0.00 N ATOM 337 CA ASN A 312 1.763 2.678 1.185 1.00 0.00 C ATOM 338 C ASN A 312 3.013 1.809 1.071 1.00 0.00 C ATOM 339 O ASN A 312 3.299 1.255 0.010 1.00 0.00 O ATOM 340 CB ASN A 312 0.544 1.798 1.459 1.00 0.00 C ATOM 341 CG ASN A 312 -0.644 2.599 1.952 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.752 2.907 3.139 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.544 2.943 1.038 1.00 0.00 N ATOM 0 H ASN A 312 1.280 2.913 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 312 1.905 3.372 2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.269 1.268 0.547 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.803 1.043 2.201 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.365 3.484 1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.414 2.666 0.065 1.00 0.00 H new ATOM 350 N PRO A 313 3.774 1.672 2.172 1.00 0.00 N ATOM 351 CA PRO A 313 4.992 0.858 2.189 1.00 0.00 C ATOM 352 C PRO A 313 4.687 -0.629 2.044 1.00 0.00 C ATOM 353 O PRO A 313 3.560 -1.064 2.277 1.00 0.00 O ATOM 354 CB PRO A 313 5.601 1.149 3.563 1.00 0.00 C ATOM 355 CG PRO A 313 4.450 1.575 4.406 1.00 0.00 C ATOM 356 CD PRO A 313 3.504 2.292 3.483 1.00 0.00 C ATOM 0 HA PRO A 313 5.657 1.099 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.088 0.265 3.975 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.358 1.931 3.503 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.966 0.715 4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.779 2.229 5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.466 2.156 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.694 3.365 3.467 1.00 0.00 H new ATOM 364 N PRO A 314 5.691 -1.431 1.655 1.00 0.00 N ATOM 365 CA PRO A 314 5.521 -2.877 1.479 1.00 0.00 C ATOM 366 C PRO A 314 5.077 -3.567 2.764 1.00 0.00 C ATOM 367 O PRO A 314 4.335 -4.549 2.728 1.00 0.00 O ATOM 368 CB PRO A 314 6.915 -3.361 1.061 1.00 0.00 C ATOM 369 CG PRO A 314 7.848 -2.272 1.469 1.00 0.00 C ATOM 370 CD PRO A 314 7.065 -0.997 1.356 1.00 0.00 C ATOM 0 HA PRO A 314 4.745 -3.107 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.169 -4.301 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 314 6.964 -3.539 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.203 -2.423 2.488 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.727 -2.249 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.414 -0.244 2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.144 -0.561 0.360 1.00 0.00 H new ATOM 378 N LEU A 315 5.531 -3.045 3.898 1.00 0.00 N ATOM 379 CA LEU A 315 5.176 -3.609 5.196 1.00 0.00 C ATOM 380 C LEU A 315 4.604 -2.528 6.117 1.00 0.00 C ATOM 381 O LEU A 315 5.322 -1.616 6.525 1.00 0.00 O ATOM 382 CB LEU A 315 6.403 -4.250 5.849 1.00 0.00 C ATOM 383 CG LEU A 315 6.114 -5.498 6.686 1.00 0.00 C ATOM 384 CD1 LEU A 315 6.268 -6.754 5.841 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.033 -5.552 7.897 1.00 0.00 C ATOM 0 H LEU A 315 6.146 -2.232 3.945 1.00 0.00 H new ATOM 0 HA LEU A 315 4.415 -4.373 5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.116 -4.512 5.067 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.886 -3.508 6.485 1.00 0.00 H new ATOM 0 HG LEU A 315 5.084 -5.446 7.039 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.059 -7.632 6.452 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.569 -6.719 5.006 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.287 -6.813 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.813 -6.446 8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.071 -5.581 7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 315 6.874 -4.668 8.514 1.00 0.00 H new ATOM 397 N PRO A 316 3.302 -2.607 6.463 1.00 0.00 N ATOM 398 CA PRO A 316 2.398 -3.668 6.008 1.00 0.00 C ATOM 399 C PRO A 316 1.889 -3.422 4.594 1.00 0.00 C ATOM 400 O PRO A 316 1.951 -2.300 4.091 1.00 0.00 O ATOM 401 CB PRO A 316 1.251 -3.595 7.012 1.00 0.00 C ATOM 402 CG PRO A 316 1.194 -2.161 7.409 1.00 0.00 C ATOM 403 CD PRO A 316 2.608 -1.642 7.338 1.00 0.00 C ATOM 0 HA PRO A 316 2.887 -4.641 5.967 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.311 -3.921 6.566 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.435 -4.238 7.873 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.540 -1.599 6.742 1.00 0.00 H new ATOM 0 HG3 PRO A 316 0.791 -2.053 8.416 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.642 -0.634 6.926 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.067 -1.598 8.326 1.00 0.00 H new ATOM 411 N SER A 317 1.388 -4.473 3.957 1.00 0.00 N ATOM 412 CA SER A 317 0.871 -4.364 2.597 1.00 0.00 C ATOM 413 C SER A 317 -0.582 -3.883 2.590 1.00 0.00 C ATOM 414 O SER A 317 -1.387 -4.335 1.776 1.00 0.00 O ATOM 415 CB SER A 317 0.976 -5.712 1.882 1.00 0.00 C ATOM 416 OG SER A 317 0.799 -6.786 2.790 1.00 0.00 O ATOM 0 H SER A 317 1.328 -5.409 4.358 1.00 0.00 H new ATOM 0 HA SER A 317 1.476 -3.627 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.224 -5.769 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.950 -5.796 1.399 1.00 0.00 H new ATOM 0 HG SER A 317 0.869 -7.637 2.308 1.00 0.00 H new ATOM 422 N HIS A 318 -0.910 -2.959 3.492 1.00 0.00 N ATOM 423 CA HIS A 318 -2.263 -2.420 3.572 1.00 0.00 C ATOM 424 C HIS A 318 -2.231 -0.911 3.814 1.00 0.00 C ATOM 425 O HIS A 318 -1.190 -0.351 4.157 1.00 0.00 O ATOM 426 CB HIS A 318 -3.050 -3.122 4.683 1.00 0.00 C ATOM 427 CG HIS A 318 -2.581 -2.777 6.061 1.00 0.00 C ATOM 428 ND1 HIS A 318 -2.011 -3.695 6.917 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.599 -1.601 6.729 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.698 -3.098 8.054 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.045 -1.827 7.964 1.00 0.00 N ATOM 0 H HIS A 318 -0.259 -2.571 4.174 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.762 -2.603 2.620 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.104 -2.860 4.591 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.976 -4.200 4.543 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.979 -0.660 6.359 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.237 -3.569 8.910 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.921 -1.126 8.695 1.00 0.00 H new ATOM 440 N CYS A 319 -3.374 -0.258 3.623 1.00 0.00 N ATOM 441 CA CYS A 319 -3.471 1.188 3.812 1.00 0.00 C ATOM 442 C CYS A 319 -3.852 1.542 5.247 1.00 0.00 C ATOM 443 O CYS A 319 -4.720 0.911 5.845 1.00 0.00 O ATOM 444 CB CYS A 319 -4.493 1.784 2.845 1.00 0.00 C ATOM 445 SG CYS A 319 -4.507 3.590 2.821 1.00 0.00 S ATOM 0 H CYS A 319 -4.245 -0.705 3.338 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.488 1.612 3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.284 1.418 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.486 1.426 3.115 1.00 0.00 H new ATOM 0 HG CYS A 319 -4.993 4.005 1.689 1.00 0.00 H new ATOM 450 N ASN A 320 -3.195 2.555 5.796 1.00 0.00 N ATOM 451 CA ASN A 320 -3.466 2.989 7.162 1.00 0.00 C ATOM 452 C ASN A 320 -4.875 3.567 7.296 1.00 0.00 C ATOM 453 O ASN A 320 -5.426 3.624 8.396 1.00 0.00 O ATOM 454 CB ASN A 320 -2.434 4.029 7.602 1.00 0.00 C ATOM 455 CG ASN A 320 -1.230 3.402 8.278 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.047 3.531 9.488 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.401 2.718 7.497 1.00 0.00 N ATOM 0 H ASN A 320 -2.471 3.092 5.318 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.396 2.114 7.808 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -2.103 4.598 6.733 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -2.904 4.736 8.286 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.426 2.274 7.896 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.592 2.637 6.498 1.00 0.00 H new ATOM 464 N ARG A 321 -5.450 4.007 6.180 1.00 0.00 N ATOM 465 CA ARG A 321 -6.789 4.593 6.192 1.00 0.00 C ATOM 466 C ARG A 321 -7.859 3.583 5.773 1.00 0.00 C ATOM 467 O ARG A 321 -8.731 3.227 6.566 1.00 0.00 O ATOM 468 CB ARG A 321 -6.835 5.815 5.270 1.00 0.00 C ATOM 469 CG ARG A 321 -7.045 7.125 6.013 1.00 0.00 C ATOM 470 CD ARG A 321 -6.078 8.198 5.538 1.00 0.00 C ATOM 471 NE ARG A 321 -4.876 8.259 6.367 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.758 8.885 6.007 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.683 9.503 4.835 1.00 0.00 N ATOM 474 NH2 ARG A 321 -2.712 8.892 6.821 1.00 0.00 N ATOM 0 H ARG A 321 -5.013 3.970 5.259 1.00 0.00 H new ATOM 0 HA ARG A 321 -7.005 4.898 7.216 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.904 5.871 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -7.639 5.684 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -8.070 7.467 5.867 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -6.913 6.963 7.083 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -5.795 7.999 4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -6.577 9.167 5.551 1.00 0.00 H new ATOM 0 HE ARG A 321 -4.895 7.795 7.275 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.485 9.500 4.205 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.824 9.981 4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -2.764 8.418 7.723 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -1.855 9.372 6.546 1.00 0.00 H new ATOM 488 N CYS A 322 -7.795 3.133 4.523 1.00 0.00 N ATOM 489 CA CYS A 322 -8.771 2.172 4.000 1.00 0.00 C ATOM 490 C CYS A 322 -8.274 0.726 4.050 1.00 0.00 C ATOM 491 O CYS A 322 -8.938 -0.173 3.536 1.00 0.00 O ATOM 492 CB CYS A 322 -9.225 2.546 2.575 1.00 0.00 C ATOM 493 SG CYS A 322 -8.318 3.897 1.782 1.00 0.00 S ATOM 0 H CYS A 322 -7.081 3.415 3.852 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.634 2.230 4.663 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.143 1.661 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -10.281 2.815 2.610 1.00 0.00 H new ATOM 0 HG CYS A 322 -9.082 4.946 1.705 1.00 0.00 H new ATOM 498 N TRP A 323 -7.127 0.502 4.694 1.00 0.00 N ATOM 499 CA TRP A 323 -6.564 -0.846 4.839 1.00 0.00 C ATOM 500 C TRP A 323 -6.807 -1.718 3.606 1.00 0.00 C ATOM 501 O TRP A 323 -6.982 -2.931 3.721 1.00 0.00 O ATOM 502 CB TRP A 323 -7.160 -1.525 6.076 1.00 0.00 C ATOM 503 CG TRP A 323 -6.228 -1.558 7.248 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.739 -0.487 7.940 1.00 0.00 C ATOM 505 CD2 TRP A 323 -5.675 -2.724 7.869 1.00 0.00 C ATOM 506 NE1 TRP A 323 -4.915 -0.916 8.952 1.00 0.00 N ATOM 507 CE2 TRP A 323 -4.860 -2.284 8.929 1.00 0.00 C ATOM 508 CE3 TRP A 323 -5.790 -4.096 7.632 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.163 -3.169 9.750 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -5.099 -4.974 8.447 1.00 0.00 C ATOM 511 CH2 TRP A 323 -4.296 -4.508 9.495 1.00 0.00 C ATOM 0 H TRP A 323 -6.567 1.237 5.125 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.485 -0.736 4.952 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.073 -1.003 6.363 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -7.444 -2.546 5.819 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.967 0.546 7.723 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.424 -0.314 9.613 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -6.408 -4.465 6.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -3.541 -2.812 10.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -5.180 -6.037 8.272 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -3.771 -5.219 10.115 1.00 0.00 H new ATOM 522 N ALA A 324 -6.812 -1.103 2.430 1.00 0.00 N ATOM 523 CA ALA A 324 -7.029 -1.845 1.196 1.00 0.00 C ATOM 524 C ALA A 324 -5.795 -2.665 0.840 1.00 0.00 C ATOM 525 O ALA A 324 -4.925 -2.205 0.100 1.00 0.00 O ATOM 526 CB ALA A 324 -7.390 -0.901 0.060 1.00 0.00 C ATOM 0 H ALA A 324 -6.669 -0.101 2.305 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.863 -2.530 1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.548 -1.475 -0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.303 -0.361 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.578 -0.190 -0.094 1.00 0.00 H new ATOM 532 N LEU A 325 -5.727 -3.882 1.377 1.00 0.00 N ATOM 533 CA LEU A 325 -4.600 -4.776 1.125 1.00 0.00 C ATOM 534 C LEU A 325 -4.210 -4.771 -0.352 1.00 0.00 C ATOM 535 O LEU A 325 -5.048 -4.538 -1.223 1.00 0.00 O ATOM 536 CB LEU A 325 -4.947 -6.195 1.570 1.00 0.00 C ATOM 537 CG LEU A 325 -4.254 -6.644 2.856 1.00 0.00 C ATOM 538 CD1 LEU A 325 -2.745 -6.513 2.727 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.763 -5.841 4.044 1.00 0.00 C ATOM 0 H LEU A 325 -6.442 -4.272 1.991 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.748 -4.416 1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.026 -6.264 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.684 -6.887 0.770 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.491 -7.695 3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.271 -6.838 3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -2.395 -7.135 1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.485 -5.472 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.259 -6.174 4.951 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.558 -4.783 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.837 -5.990 4.151 1.00 0.00 H new