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 304 LYS NZ :NH3+ -168:sc= 0 (180deg=0) USER MOD Set 1.2: A 309 ASN : amide:sc= -0.364 X(o=-0.36,f=0.12) USER MOD Set 2.1: A 305 CYS SG : rot -173:sc= -1.02! USER MOD Set 2.2: A 308 CYS SG : rot 180:sc= -0.754 USER MOD Set 2.3: A 312 ASN : amide:sc= -2.12 X(o=-2.6,f=-2.5!) USER MOD Set 2.4: A 319 CYS SG : rot 168:sc= 0.71 USER MOD Set 2.5: A 322 CYS SG : rot 180:sc= 0.545 USER MOD Single : A 302 TYR OH : rot 180:sc=-0.00437 USER MOD Single : A 306 THR OG1 : rot 0:sc= 0.775 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 311 MET CE :methyl -179:sc= -4.66! (180deg=-4.69!) USER MOD Single : A 317 SER OG : rot -54:sc= 0.15 USER MOD Single : A 318 HIS : no HD1:sc= -3.46! K(o=-3.5!,f=-2.2) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.098 3.851 -0.206 1.00 0.00 N ATOM 136 CA LEU A 299 9.841 4.392 -0.712 1.00 0.00 C ATOM 137 C LEU A 299 9.568 3.922 -2.138 1.00 0.00 C ATOM 138 O LEU A 299 8.426 3.928 -2.597 1.00 0.00 O ATOM 139 CB LEU A 299 9.869 5.921 -0.670 1.00 0.00 C ATOM 140 CG LEU A 299 9.602 6.539 0.703 1.00 0.00 C ATOM 141 CD1 LEU A 299 10.400 7.822 0.874 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.115 6.805 0.886 1.00 0.00 C ATOM 0 HA LEU A 299 9.039 4.025 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.844 6.260 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.128 6.302 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 299 9.922 5.832 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 299 10.198 8.248 1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 299 11.464 7.603 0.785 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.111 8.536 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.942 7.245 1.868 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.771 7.494 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.565 5.867 0.807 1.00 0.00 H new ATOM 154 N ALA A 300 10.625 3.522 -2.837 1.00 0.00 N ATOM 155 CA ALA A 300 10.508 3.060 -4.215 1.00 0.00 C ATOM 156 C ALA A 300 9.684 1.779 -4.320 1.00 0.00 C ATOM 157 O ALA A 300 9.174 1.448 -5.391 1.00 0.00 O ATOM 158 CB ALA A 300 11.890 2.847 -4.815 1.00 0.00 C ATOM 0 H ALA A 300 11.576 3.509 -2.470 1.00 0.00 H new ATOM 0 HA ALA A 300 9.984 3.833 -4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.791 2.502 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.442 3.787 -4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.428 2.100 -4.232 1.00 0.00 H new ATOM 164 N ASP A 301 9.561 1.056 -3.211 1.00 0.00 N ATOM 165 CA ASP A 301 8.803 -0.192 -3.198 1.00 0.00 C ATOM 166 C ASP A 301 7.331 0.041 -2.858 1.00 0.00 C ATOM 167 O ASP A 301 6.516 -0.877 -2.946 1.00 0.00 O ATOM 168 CB ASP A 301 9.417 -1.171 -2.196 1.00 0.00 C ATOM 169 CG ASP A 301 10.775 -1.679 -2.642 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.852 -2.293 -3.726 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.761 -1.463 -1.905 1.00 0.00 O ATOM 0 H ASP A 301 9.974 1.310 -2.314 1.00 0.00 H new ATOM 0 HA ASP A 301 8.852 -0.616 -4.201 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.516 -0.681 -1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.743 -2.017 -2.059 1.00 0.00 H new ATOM 176 N TYR A 302 6.993 1.266 -2.461 1.00 0.00 N ATOM 177 CA TYR A 302 5.620 1.599 -2.101 1.00 0.00 C ATOM 178 C TYR A 302 4.641 1.251 -3.218 1.00 0.00 C ATOM 179 O TYR A 302 5.045 0.982 -4.350 1.00 0.00 O ATOM 180 CB TYR A 302 5.517 3.080 -1.755 1.00 0.00 C ATOM 181 CG TYR A 302 5.937 3.363 -0.338 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.053 2.739 0.191 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.219 4.231 0.473 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.451 2.967 1.484 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.610 4.467 1.777 1.00 0.00 C ATOM 186 CZ TYR A 302 6.728 3.832 2.279 1.00 0.00 C ATOM 187 OH TYR A 302 7.123 4.062 3.577 1.00 0.00 O ATOM 0 H TYR A 302 7.651 2.042 -2.381 1.00 0.00 H new ATOM 0 HA TYR A 302 5.351 1.002 -1.230 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.141 3.655 -2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.490 3.415 -1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.622 2.059 -0.426 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.344 4.728 0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.326 2.472 1.878 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.044 5.144 2.400 1.00 0.00 H new ATOM 0 HH TYR A 302 6.507 4.697 3.999 1.00 0.00 H new ATOM 197 N TRP A 303 3.353 1.257 -2.890 1.00 0.00 N ATOM 198 CA TRP A 303 2.313 0.942 -3.863 1.00 0.00 C ATOM 199 C TRP A 303 1.143 1.913 -3.739 1.00 0.00 C ATOM 200 O TRP A 303 1.037 2.651 -2.760 1.00 0.00 O ATOM 201 CB TRP A 303 1.822 -0.493 -3.665 1.00 0.00 C ATOM 202 CG TRP A 303 1.431 -0.793 -2.251 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.267 -0.963 -1.186 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.100 -0.960 -1.748 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.539 -1.225 -0.051 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.206 -1.228 -0.370 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.171 -0.907 -2.327 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.909 -1.443 0.436 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.277 -1.121 -1.527 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.140 -1.385 -0.158 1.00 0.00 C ATOM 0 H TRP A 303 3.004 1.477 -1.957 1.00 0.00 H new ATOM 0 HA TRP A 303 2.739 1.039 -4.861 1.00 0.00 H new ATOM 0 HB2 TRP A 303 0.967 -0.671 -4.317 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.607 -1.184 -3.973 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.344 -0.901 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.927 -1.390 0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.287 -0.702 -3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.806 -1.648 1.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.264 -1.084 -1.964 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -3.024 -1.546 0.441 1.00 0.00 H new ATOM 221 N LYS A 304 0.262 1.904 -4.736 1.00 0.00 N ATOM 222 CA LYS A 304 -0.901 2.783 -4.734 1.00 0.00 C ATOM 223 C LYS A 304 -2.169 2.004 -4.400 1.00 0.00 C ATOM 224 O LYS A 304 -2.492 1.016 -5.060 1.00 0.00 O ATOM 225 CB LYS A 304 -1.054 3.469 -6.093 1.00 0.00 C ATOM 226 CG LYS A 304 -1.757 4.815 -6.016 1.00 0.00 C ATOM 227 CD LYS A 304 -1.908 5.449 -7.392 1.00 0.00 C ATOM 228 CE LYS A 304 -1.395 6.880 -7.405 1.00 0.00 C ATOM 229 NZ LYS A 304 -2.166 7.737 -8.349 1.00 0.00 N ATOM 0 H LYS A 304 0.332 1.298 -5.554 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.748 3.543 -3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.067 3.608 -6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.613 2.814 -6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.741 4.687 -5.564 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.193 5.484 -5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.362 4.859 -8.128 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.957 5.435 -7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.459 7.298 -6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.342 6.886 -7.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -1.668 8.640 -8.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -2.256 7.251 -9.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -3.113 7.919 -7.959 1.00 0.00 H new ATOM 243 N CYS A 305 -2.883 2.451 -3.372 1.00 0.00 N ATOM 244 CA CYS A 305 -4.115 1.789 -2.954 1.00 0.00 C ATOM 245 C CYS A 305 -5.125 1.743 -4.098 1.00 0.00 C ATOM 246 O CYS A 305 -5.401 2.758 -4.738 1.00 0.00 O ATOM 247 CB CYS A 305 -4.723 2.498 -1.747 1.00 0.00 C ATOM 248 SG CYS A 305 -5.933 1.500 -0.851 1.00 0.00 S ATOM 0 H CYS A 305 -2.631 3.267 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.866 0.766 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.923 2.783 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.201 3.419 -2.081 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.497 2.225 0.069 1.00 0.00 H new ATOM 254 N THR A 306 -5.667 0.556 -4.350 1.00 0.00 N ATOM 255 CA THR A 306 -6.639 0.365 -5.424 1.00 0.00 C ATOM 256 C THR A 306 -8.011 0.946 -5.077 1.00 0.00 C ATOM 257 O THR A 306 -8.939 0.862 -5.881 1.00 0.00 O ATOM 258 CB THR A 306 -6.777 -1.123 -5.746 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.849 -1.345 -6.645 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.019 -1.981 -4.523 1.00 0.00 C ATOM 0 H THR A 306 -5.450 -0.291 -3.825 1.00 0.00 H new ATOM 0 HA THR A 306 -6.266 0.902 -6.296 1.00 0.00 H new ATOM 0 HB THR A 306 -5.824 -1.411 -6.189 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.269 -0.489 -6.871 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.107 -3.025 -4.823 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.184 -1.872 -3.831 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.940 -1.665 -4.033 1.00 0.00 H new ATOM 268 N SER A 307 -8.147 1.531 -3.889 1.00 0.00 N ATOM 269 CA SER A 307 -9.419 2.108 -3.478 1.00 0.00 C ATOM 270 C SER A 307 -9.292 3.610 -3.266 1.00 0.00 C ATOM 271 O SER A 307 -10.015 4.400 -3.872 1.00 0.00 O ATOM 272 CB SER A 307 -9.914 1.440 -2.194 1.00 0.00 C ATOM 273 OG SER A 307 -10.804 0.376 -2.483 1.00 0.00 O ATOM 0 H SER A 307 -7.398 1.616 -3.202 1.00 0.00 H new ATOM 0 HA SER A 307 -10.143 1.932 -4.274 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.064 1.063 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.415 2.177 -1.567 1.00 0.00 H new ATOM 0 HG SER A 307 -11.105 -0.036 -1.646 1.00 0.00 H new ATOM 279 N CYS A 308 -8.374 3.992 -2.392 1.00 0.00 N ATOM 280 CA CYS A 308 -8.152 5.396 -2.079 1.00 0.00 C ATOM 281 C CYS A 308 -6.998 5.989 -2.893 1.00 0.00 C ATOM 282 O CYS A 308 -6.833 7.208 -2.944 1.00 0.00 O ATOM 283 CB CYS A 308 -7.892 5.553 -0.581 1.00 0.00 C ATOM 284 SG CYS A 308 -6.220 5.103 -0.058 1.00 0.00 S ATOM 0 H CYS A 308 -7.768 3.347 -1.885 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.051 5.949 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.081 6.589 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.608 4.939 -0.035 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.106 5.274 1.226 1.00 0.00 H new ATOM 290 N ASN A 309 -6.199 5.131 -3.526 1.00 0.00 N ATOM 291 CA ASN A 309 -5.071 5.594 -4.327 1.00 0.00 C ATOM 292 C ASN A 309 -4.089 6.401 -3.479 1.00 0.00 C ATOM 293 O ASN A 309 -3.836 7.576 -3.747 1.00 0.00 O ATOM 294 CB ASN A 309 -5.571 6.440 -5.500 1.00 0.00 C ATOM 295 CG ASN A 309 -5.741 5.626 -6.767 1.00 0.00 C ATOM 296 OD1 ASN A 309 -6.216 4.491 -6.731 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.352 6.204 -7.898 1.00 0.00 N ATOM 0 H ASN A 309 -6.312 4.118 -3.499 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.547 4.720 -4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.524 6.897 -5.234 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.868 7.252 -5.685 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.442 5.705 -8.783 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.964 7.147 -7.881 1.00 0.00 H new ATOM 304 N GLU A 310 -3.533 5.760 -2.453 1.00 0.00 N ATOM 305 CA GLU A 310 -2.576 6.415 -1.569 1.00 0.00 C ATOM 306 C GLU A 310 -1.233 5.692 -1.590 1.00 0.00 C ATOM 307 O GLU A 310 -1.131 4.567 -2.080 1.00 0.00 O ATOM 308 CB GLU A 310 -3.115 6.457 -0.139 1.00 0.00 C ATOM 309 CG GLU A 310 -2.377 7.429 0.769 1.00 0.00 C ATOM 310 CD GLU A 310 -2.220 8.805 0.151 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.095 9.200 -0.647 1.00 0.00 O ATOM 312 OE2 GLU A 310 -1.221 9.486 0.466 1.00 0.00 O ATOM 0 H GLU A 310 -3.730 4.788 -2.215 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.430 7.434 -1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.170 6.730 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.056 5.457 0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.916 7.518 1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.392 7.025 1.002 1.00 0.00 H new ATOM 319 N MET A 311 -0.211 6.345 -1.050 1.00 0.00 N ATOM 320 CA MET A 311 1.127 5.768 -0.998 1.00 0.00 C ATOM 321 C MET A 311 1.285 4.892 0.240 1.00 0.00 C ATOM 322 O MET A 311 1.131 5.361 1.367 1.00 0.00 O ATOM 323 CB MET A 311 2.183 6.875 -0.992 1.00 0.00 C ATOM 324 CG MET A 311 2.288 7.622 -2.311 1.00 0.00 C ATOM 325 SD MET A 311 3.638 7.019 -3.344 1.00 0.00 S ATOM 326 CE MET A 311 3.421 5.248 -3.185 1.00 0.00 C ATOM 0 H MET A 311 -0.284 7.277 -0.641 1.00 0.00 H new ATOM 0 HA MET A 311 1.268 5.149 -1.884 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.948 7.585 -0.199 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.153 6.439 -0.753 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.348 7.525 -2.855 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.434 8.684 -2.112 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.195 4.734 -3.755 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.496 4.965 -2.135 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.440 4.966 -3.568 1.00 0.00 H new ATOM 336 N ASN A 312 1.586 3.615 0.023 1.00 0.00 N ATOM 337 CA ASN A 312 1.755 2.679 1.126 1.00 0.00 C ATOM 338 C ASN A 312 3.014 1.835 0.950 1.00 0.00 C ATOM 339 O ASN A 312 3.358 1.442 -0.165 1.00 0.00 O ATOM 340 CB ASN A 312 0.530 1.771 1.231 1.00 0.00 C ATOM 341 CG ASN A 312 -0.758 2.558 1.363 1.00 0.00 C ATOM 342 OD1 ASN A 312 -1.037 3.144 2.409 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.549 2.580 0.297 1.00 0.00 N ATOM 0 H ASN A 312 1.717 3.207 -0.903 1.00 0.00 H new ATOM 0 HA ASN A 312 1.861 3.256 2.045 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.475 1.134 0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.641 1.113 2.093 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.428 3.097 0.325 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.278 2.080 -0.550 1.00 0.00 H new ATOM 350 N PRO A 313 3.723 1.543 2.057 1.00 0.00 N ATOM 351 CA PRO A 313 4.947 0.740 2.020 1.00 0.00 C ATOM 352 C PRO A 313 4.672 -0.726 1.700 1.00 0.00 C ATOM 353 O PRO A 313 3.580 -1.232 1.957 1.00 0.00 O ATOM 354 CB PRO A 313 5.510 0.882 3.436 1.00 0.00 C ATOM 355 CG PRO A 313 4.322 1.170 4.286 1.00 0.00 C ATOM 356 CD PRO A 313 3.384 1.971 3.427 1.00 0.00 C ATOM 0 HA PRO A 313 5.630 1.077 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.014 -0.030 3.755 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.242 1.687 3.492 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.850 0.247 4.623 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.606 1.727 5.178 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.342 1.761 3.667 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.532 3.042 3.561 1.00 0.00 H new ATOM 364 N PRO A 314 5.665 -1.429 1.131 1.00 0.00 N ATOM 365 CA PRO A 314 5.530 -2.847 0.774 1.00 0.00 C ATOM 366 C PRO A 314 5.160 -3.713 1.974 1.00 0.00 C ATOM 367 O PRO A 314 4.392 -4.668 1.848 1.00 0.00 O ATOM 368 CB PRO A 314 6.921 -3.228 0.247 1.00 0.00 C ATOM 369 CG PRO A 314 7.834 -2.148 0.726 1.00 0.00 C ATOM 370 CD PRO A 314 6.997 -0.905 0.793 1.00 0.00 C ATOM 0 HA PRO A 314 4.732 -3.005 0.049 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.232 -4.202 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 314 6.925 -3.293 -0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.250 -2.393 1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.675 -2.017 0.045 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.363 -0.211 1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 314 6.992 -0.369 -0.156 1.00 0.00 H new ATOM 378 N LEU A 315 5.709 -3.374 3.135 1.00 0.00 N ATOM 379 CA LEU A 315 5.435 -4.122 4.357 1.00 0.00 C ATOM 380 C LEU A 315 5.113 -3.173 5.513 1.00 0.00 C ATOM 381 O LEU A 315 5.961 -2.381 5.924 1.00 0.00 O ATOM 382 CB LEU A 315 6.637 -4.996 4.722 1.00 0.00 C ATOM 383 CG LEU A 315 6.628 -6.398 4.111 1.00 0.00 C ATOM 384 CD1 LEU A 315 6.880 -6.329 2.613 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.665 -7.281 4.789 1.00 0.00 C ATOM 0 H LEU A 315 6.346 -2.587 3.256 1.00 0.00 H new ATOM 0 HA LEU A 315 4.569 -4.760 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.547 -4.485 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.683 -5.089 5.807 1.00 0.00 H new ATOM 0 HG LEU A 315 5.644 -6.838 4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.870 -7.336 2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.100 -5.732 2.140 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.851 -5.869 2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 315 7.645 -8.275 4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.655 -6.845 4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.439 -7.357 5.853 1.00 0.00 H new ATOM 397 N PRO A 316 3.882 -3.233 6.059 1.00 0.00 N ATOM 398 CA PRO A 316 2.831 -4.157 5.610 1.00 0.00 C ATOM 399 C PRO A 316 2.298 -3.792 4.229 1.00 0.00 C ATOM 400 O PRO A 316 2.472 -2.666 3.763 1.00 0.00 O ATOM 401 CB PRO A 316 1.725 -4.006 6.667 1.00 0.00 C ATOM 402 CG PRO A 316 2.345 -3.243 7.789 1.00 0.00 C ATOM 403 CD PRO A 316 3.415 -2.395 7.170 1.00 0.00 C ATOM 0 HA PRO A 316 3.205 -5.177 5.518 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.864 -3.475 6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.369 -4.980 7.004 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.604 -2.626 8.298 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.765 -3.918 8.535 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.024 -1.439 6.821 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.216 -2.173 7.875 1.00 0.00 H new ATOM 411 N SER A 317 1.648 -4.751 3.578 1.00 0.00 N ATOM 412 CA SER A 317 1.089 -4.529 2.250 1.00 0.00 C ATOM 413 C SER A 317 -0.361 -4.060 2.335 1.00 0.00 C ATOM 414 O SER A 317 -1.202 -4.460 1.529 1.00 0.00 O ATOM 415 CB SER A 317 1.175 -5.809 1.417 1.00 0.00 C ATOM 416 OG SER A 317 0.990 -5.535 0.038 1.00 0.00 O ATOM 0 H SER A 317 1.496 -5.689 3.949 1.00 0.00 H new ATOM 0 HA SER A 317 1.674 -3.747 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 317 2.145 -6.281 1.570 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.419 -6.518 1.755 1.00 0.00 H new ATOM 0 HG SER A 317 0.153 -5.041 -0.088 1.00 0.00 H new ATOM 422 N HIS A 318 -0.649 -3.205 3.312 1.00 0.00 N ATOM 423 CA HIS A 318 -1.997 -2.680 3.496 1.00 0.00 C ATOM 424 C HIS A 318 -1.968 -1.161 3.647 1.00 0.00 C ATOM 425 O HIS A 318 -0.983 -0.594 4.120 1.00 0.00 O ATOM 426 CB HIS A 318 -2.659 -3.322 4.720 1.00 0.00 C ATOM 427 CG HIS A 318 -2.077 -2.880 6.028 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.485 -3.747 6.921 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.002 -1.651 6.593 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.073 -3.072 7.980 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.373 -1.798 7.805 1.00 0.00 N ATOM 0 H HIS A 318 0.033 -2.861 3.988 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.584 -2.928 2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.723 -3.088 4.710 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.570 -4.406 4.642 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.369 -0.728 6.169 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.575 -3.491 8.842 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.170 -1.045 8.463 1.00 0.00 H new ATOM 440 N CYS A 319 -3.050 -0.507 3.238 1.00 0.00 N ATOM 441 CA CYS A 319 -3.140 0.945 3.325 1.00 0.00 C ATOM 442 C CYS A 319 -3.332 1.399 4.768 1.00 0.00 C ATOM 443 O CYS A 319 -4.325 1.061 5.409 1.00 0.00 O ATOM 444 CB CYS A 319 -4.288 1.462 2.459 1.00 0.00 C ATOM 445 SG CYS A 319 -4.300 3.257 2.260 1.00 0.00 S ATOM 0 H CYS A 319 -3.875 -0.959 2.844 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.202 1.360 2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.226 0.997 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.234 1.148 2.901 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.140 3.584 1.324 1.00 0.00 H new ATOM 450 N ASN A 320 -2.378 2.171 5.271 1.00 0.00 N ATOM 451 CA ASN A 320 -2.443 2.671 6.641 1.00 0.00 C ATOM 452 C ASN A 320 -3.564 3.697 6.810 1.00 0.00 C ATOM 453 O ASN A 320 -3.895 4.082 7.930 1.00 0.00 O ATOM 454 CB ASN A 320 -1.102 3.291 7.040 1.00 0.00 C ATOM 455 CG ASN A 320 -0.491 2.617 8.254 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.883 2.885 9.390 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.474 1.736 8.020 1.00 0.00 N ATOM 0 H ASN A 320 -1.550 2.465 4.753 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.659 1.826 7.294 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.409 3.221 6.202 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.243 4.351 7.249 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.921 1.251 8.798 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.768 1.544 7.062 1.00 0.00 H new ATOM 464 N ARG A 321 -4.140 4.142 5.696 1.00 0.00 N ATOM 465 CA ARG A 321 -5.215 5.127 5.736 1.00 0.00 C ATOM 466 C ARG A 321 -6.587 4.457 5.731 1.00 0.00 C ATOM 467 O ARG A 321 -7.310 4.497 6.726 1.00 0.00 O ATOM 468 CB ARG A 321 -5.097 6.084 4.548 1.00 0.00 C ATOM 469 CG ARG A 321 -4.353 7.368 4.874 1.00 0.00 C ATOM 470 CD ARG A 321 -2.851 7.140 4.937 1.00 0.00 C ATOM 471 NE ARG A 321 -2.184 8.126 5.785 1.00 0.00 N ATOM 472 CZ ARG A 321 -1.933 9.378 5.408 1.00 0.00 C ATOM 473 NH1 ARG A 321 -2.289 9.801 4.201 1.00 0.00 N ATOM 474 NH2 ARG A 321 -1.321 10.210 6.241 1.00 0.00 N ATOM 0 H ARG A 321 -3.881 3.837 4.758 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.118 5.689 6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.586 5.575 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.097 6.333 4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.577 8.121 4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.703 7.760 5.829 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -2.652 6.139 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -2.435 7.186 3.931 1.00 0.00 H new ATOM 0 HE ARG A 321 -1.894 7.838 6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -2.758 9.165 3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.093 10.762 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -1.043 9.890 7.169 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -1.128 11.169 5.953 1.00 0.00 H new ATOM 488 N CYS A 322 -6.946 3.856 4.600 1.00 0.00 N ATOM 489 CA CYS A 322 -8.240 3.195 4.464 1.00 0.00 C ATOM 490 C CYS A 322 -8.165 1.713 4.844 1.00 0.00 C ATOM 491 O CYS A 322 -9.186 1.091 5.137 1.00 0.00 O ATOM 492 CB CYS A 322 -8.764 3.352 3.030 1.00 0.00 C ATOM 493 SG CYS A 322 -8.099 2.155 1.846 1.00 0.00 S ATOM 0 H CYS A 322 -6.360 3.813 3.766 1.00 0.00 H new ATOM 0 HA CYS A 322 -8.932 3.675 5.155 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.850 3.264 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.530 4.357 2.680 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.609 2.378 0.671 1.00 0.00 H new ATOM 498 N TRP A 323 -6.959 1.149 4.832 1.00 0.00 N ATOM 499 CA TRP A 323 -6.770 -0.259 5.172 1.00 0.00 C ATOM 500 C TRP A 323 -7.336 -1.164 4.081 1.00 0.00 C ATOM 501 O TRP A 323 -8.398 -1.765 4.242 1.00 0.00 O ATOM 502 CB TRP A 323 -7.421 -0.581 6.521 1.00 0.00 C ATOM 503 CG TRP A 323 -6.509 -1.321 7.452 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.881 -2.509 7.210 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.121 -0.923 8.771 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.127 -2.875 8.299 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.258 -1.917 9.271 1.00 0.00 C ATOM 508 CE3 TRP A 323 -6.419 0.178 9.580 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.691 -1.843 10.540 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -5.856 0.250 10.841 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.000 -0.755 11.309 1.00 0.00 C ATOM 0 H TRP A 323 -6.100 1.644 4.591 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.699 -0.445 5.250 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -7.739 0.348 6.995 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.318 -1.176 6.352 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.965 -3.078 6.296 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.562 -3.721 8.372 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.077 0.958 9.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.031 -2.617 10.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.080 1.095 11.475 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -4.575 -0.669 12.298 1.00 0.00 H new ATOM 522 N ALA A 324 -6.611 -1.259 2.971 1.00 0.00 N ATOM 523 CA ALA A 324 -7.025 -2.092 1.849 1.00 0.00 C ATOM 524 C ALA A 324 -5.851 -2.905 1.316 1.00 0.00 C ATOM 525 O ALA A 324 -5.083 -2.429 0.481 1.00 0.00 O ATOM 526 CB ALA A 324 -7.621 -1.235 0.742 1.00 0.00 C ATOM 0 H ALA A 324 -5.730 -0.767 2.825 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.788 -2.785 2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.925 -1.873 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.489 -0.699 1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.876 -0.519 0.395 1.00 0.00 H new ATOM 532 N LEU A 325 -5.713 -4.133 1.810 1.00 0.00 N ATOM 533 CA LEU A 325 -4.628 -5.015 1.391 1.00 0.00 C ATOM 534 C LEU A 325 -4.473 -5.024 -0.128 1.00 0.00 C ATOM 535 O LEU A 325 -5.455 -4.921 -0.864 1.00 0.00 O ATOM 536 CB LEU A 325 -4.872 -6.433 1.902 1.00 0.00 C ATOM 537 CG LEU A 325 -3.978 -6.849 3.070 1.00 0.00 C ATOM 538 CD1 LEU A 325 -2.510 -6.628 2.731 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.359 -6.085 4.329 1.00 0.00 C ATOM 0 H LEU A 325 -6.341 -4.540 2.503 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.702 -4.634 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -5.914 -6.520 2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.723 -7.133 1.080 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.127 -7.913 3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -1.892 -6.931 3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -2.245 -7.222 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.341 -5.573 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.713 -6.393 5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.240 -5.015 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.397 -6.298 4.584 1.00 0.00 H new