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+ 161:sc=-0.00737 (180deg=-0.149) USER MOD Set 1.2: A 309 ASN : amide:sc= -0.827 K(o=-0.83,f=-2.6) USER MOD Set 2.1: A 305 CYS SG : rot -174:sc= -1.88! USER MOD Set 2.2: A 308 CYS SG : rot 180:sc= -1.09! USER MOD Set 2.3: A 312 ASN : amide:sc= -1.85! C(o=-3.9!,f=-9.2!) USER MOD Set 2.4: A 319 CYS SG : rot 169:sc= 0.515 USER MOD Set 2.5: A 322 CYS SG : rot -170:sc= 0.404 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 306 THR OG1 : rot -14:sc= 0.956 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 311 MET CE :methyl 154:sc= -5.32 (180deg=-7.04!) USER MOD Single : A 317 SER OG : rot -55:sc= 0.21 USER MOD Single : A 318 HIS : no HD1:sc= -3.94! C(o=-3.9!,f=-3!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.070 3.799 -0.272 1.00 0.00 N ATOM 136 CA LEU A 299 9.797 4.400 -0.655 1.00 0.00 C ATOM 137 C LEU A 299 9.393 3.980 -2.066 1.00 0.00 C ATOM 138 O LEU A 299 8.210 3.961 -2.405 1.00 0.00 O ATOM 139 CB LEU A 299 9.886 5.925 -0.569 1.00 0.00 C ATOM 140 CG LEU A 299 8.675 6.608 0.070 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.097 7.876 0.795 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.623 6.921 -0.985 1.00 0.00 C ATOM 0 HA LEU A 299 9.034 4.045 0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.777 6.190 0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.020 6.323 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 299 8.240 5.925 0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.222 8.347 1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.815 7.627 1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.557 8.564 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.768 7.406 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.048 7.585 -1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.298 5.996 -1.460 1.00 0.00 H new ATOM 154 N ALA A 300 10.384 3.650 -2.885 1.00 0.00 N ATOM 155 CA ALA A 300 10.138 3.239 -4.262 1.00 0.00 C ATOM 156 C ALA A 300 9.344 1.937 -4.326 1.00 0.00 C ATOM 157 O ALA A 300 8.611 1.695 -5.285 1.00 0.00 O ATOM 158 CB ALA A 300 11.455 3.088 -5.008 1.00 0.00 C ATOM 0 H ALA A 300 11.369 3.659 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 300 9.542 4.016 -4.740 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.258 2.781 -6.035 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.984 4.041 -5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.068 2.334 -4.515 1.00 0.00 H new ATOM 164 N ASP A 301 9.497 1.101 -3.307 1.00 0.00 N ATOM 165 CA ASP A 301 8.795 -0.178 -3.257 1.00 0.00 C ATOM 166 C ASP A 301 7.320 0.004 -2.896 1.00 0.00 C ATOM 167 O ASP A 301 6.535 -0.942 -2.979 1.00 0.00 O ATOM 168 CB ASP A 301 9.467 -1.110 -2.246 1.00 0.00 C ATOM 169 CG ASP A 301 9.564 -2.536 -2.752 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.268 -2.762 -3.760 1.00 0.00 O ATOM 171 OD2 ASP A 301 8.938 -3.427 -2.141 1.00 0.00 O ATOM 0 H ASP A 301 10.100 1.284 -2.505 1.00 0.00 H new ATOM 0 HA ASP A 301 8.846 -0.623 -4.251 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.467 -0.738 -2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.904 -1.096 -1.313 1.00 0.00 H new ATOM 176 N TYR A 302 6.948 1.214 -2.486 1.00 0.00 N ATOM 177 CA TYR A 302 5.571 1.503 -2.106 1.00 0.00 C ATOM 178 C TYR A 302 4.586 1.102 -3.198 1.00 0.00 C ATOM 179 O TYR A 302 4.981 0.775 -4.317 1.00 0.00 O ATOM 180 CB TYR A 302 5.423 2.988 -1.785 1.00 0.00 C ATOM 181 CG TYR A 302 5.871 3.321 -0.386 1.00 0.00 C ATOM 182 CD1 TYR A 302 6.987 2.703 0.153 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.180 4.234 0.396 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.406 2.981 1.431 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.594 4.522 1.682 1.00 0.00 C ATOM 186 CZ TYR A 302 6.709 3.891 2.197 1.00 0.00 C ATOM 187 OH TYR A 302 7.126 4.173 3.478 1.00 0.00 O ATOM 0 H TYR A 302 7.582 2.009 -2.409 1.00 0.00 H new ATOM 0 HA TYR A 302 5.338 0.912 -1.220 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.006 3.571 -2.498 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.381 3.282 -1.909 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.538 1.990 -0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.307 4.726 -0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.278 2.489 1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.049 5.236 2.281 1.00 0.00 H new ATOM 0 HH TYR A 302 6.526 4.836 3.879 1.00 0.00 H new ATOM 197 N TRP A 303 3.299 1.128 -2.862 1.00 0.00 N ATOM 198 CA TRP A 303 2.251 0.769 -3.810 1.00 0.00 C ATOM 199 C TRP A 303 1.074 1.734 -3.707 1.00 0.00 C ATOM 200 O TRP A 303 0.953 2.482 -2.735 1.00 0.00 O ATOM 201 CB TRP A 303 1.776 -0.662 -3.557 1.00 0.00 C ATOM 202 CG TRP A 303 1.484 -0.943 -2.116 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.391 -1.214 -1.133 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.194 -0.978 -1.495 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.744 -1.416 0.063 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.395 -1.276 -0.134 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.110 -0.786 -1.957 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.660 -1.387 0.768 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.158 -0.896 -1.061 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.927 -1.193 0.288 1.00 0.00 C ATOM 0 H TRP A 303 2.958 1.395 -1.939 1.00 0.00 H new ATOM 0 HA TRP A 303 2.665 0.834 -4.816 1.00 0.00 H new ATOM 0 HB2 TRP A 303 0.878 -0.849 -4.146 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.538 -1.358 -3.909 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.461 -1.263 -1.274 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.194 -1.634 0.952 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.297 -0.556 -2.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.485 -1.618 1.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.171 -0.751 -1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.766 -1.271 0.964 1.00 0.00 H new ATOM 221 N LYS A 304 0.208 1.711 -4.718 1.00 0.00 N ATOM 222 CA LYS A 304 -0.959 2.585 -4.746 1.00 0.00 C ATOM 223 C LYS A 304 -2.233 1.814 -4.409 1.00 0.00 C ATOM 224 O LYS A 304 -2.579 0.845 -5.083 1.00 0.00 O ATOM 225 CB LYS A 304 -1.096 3.238 -6.122 1.00 0.00 C ATOM 226 CG LYS A 304 -1.800 4.586 -6.089 1.00 0.00 C ATOM 227 CD LYS A 304 -0.925 5.656 -5.458 1.00 0.00 C ATOM 228 CE LYS A 304 -0.249 6.516 -6.514 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.219 7.408 -7.208 1.00 0.00 N ATOM 0 H LYS A 304 0.294 1.096 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.818 3.359 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.104 3.366 -6.554 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.646 2.566 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.066 4.884 -7.103 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.731 4.498 -5.528 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.531 6.286 -4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.168 5.185 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.529 7.120 -6.047 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.241 5.874 -7.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.706 8.185 -7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.742 6.863 -7.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.888 7.800 -6.515 1.00 0.00 H new ATOM 243 N CYS A 305 -2.930 2.255 -3.363 1.00 0.00 N ATOM 244 CA CYS A 305 -4.169 1.606 -2.943 1.00 0.00 C ATOM 245 C CYS A 305 -5.181 1.585 -4.085 1.00 0.00 C ATOM 246 O CYS A 305 -5.470 2.615 -4.693 1.00 0.00 O ATOM 247 CB CYS A 305 -4.764 2.319 -1.728 1.00 0.00 C ATOM 248 SG CYS A 305 -6.143 1.435 -0.962 1.00 0.00 S ATOM 0 H CYS A 305 -2.658 3.056 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.935 0.578 -2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.980 2.464 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.104 3.310 -2.031 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.662 2.170 -0.023 1.00 0.00 H new ATOM 254 N THR A 306 -5.705 0.399 -4.376 1.00 0.00 N ATOM 255 CA THR A 306 -6.673 0.226 -5.456 1.00 0.00 C ATOM 256 C THR A 306 -8.036 0.838 -5.128 1.00 0.00 C ATOM 257 O THR A 306 -8.957 0.767 -5.943 1.00 0.00 O ATOM 258 CB THR A 306 -6.841 -1.259 -5.774 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.831 -1.451 -6.768 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.231 -2.088 -4.570 1.00 0.00 C ATOM 0 H THR A 306 -5.475 -0.461 -3.877 1.00 0.00 H new ATOM 0 HA THR A 306 -6.279 0.754 -6.324 1.00 0.00 H new ATOM 0 HB THR A 306 -5.863 -1.592 -6.123 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.345 -0.624 -6.882 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.334 -3.132 -4.865 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.461 -2.002 -3.804 1.00 0.00 H new ATOM 0 HG23 THR A 306 -8.180 -1.728 -4.172 1.00 0.00 H new ATOM 268 N SER A 307 -8.178 1.434 -3.946 1.00 0.00 N ATOM 269 CA SER A 307 -9.447 2.037 -3.559 1.00 0.00 C ATOM 270 C SER A 307 -9.309 3.543 -3.393 1.00 0.00 C ATOM 271 O SER A 307 -10.002 4.321 -4.050 1.00 0.00 O ATOM 272 CB SER A 307 -9.953 1.413 -2.257 1.00 0.00 C ATOM 273 OG SER A 307 -11.362 1.259 -2.279 1.00 0.00 O ATOM 0 H SER A 307 -7.438 1.511 -3.248 1.00 0.00 H new ATOM 0 HA SER A 307 -10.168 1.845 -4.353 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.480 0.442 -2.108 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.666 2.041 -1.413 1.00 0.00 H new ATOM 0 HG SER A 307 -11.660 0.857 -1.437 1.00 0.00 H new ATOM 279 N CYS A 308 -8.419 3.943 -2.500 1.00 0.00 N ATOM 280 CA CYS A 308 -8.191 5.355 -2.224 1.00 0.00 C ATOM 281 C CYS A 308 -7.000 5.909 -3.012 1.00 0.00 C ATOM 282 O CYS A 308 -6.865 7.122 -3.168 1.00 0.00 O ATOM 283 CB CYS A 308 -7.990 5.551 -0.720 1.00 0.00 C ATOM 284 SG CYS A 308 -6.333 5.151 -0.121 1.00 0.00 S ATOM 0 H CYS A 308 -7.840 3.308 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.068 5.914 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.211 6.589 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.713 4.933 -0.187 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.274 5.354 1.162 1.00 0.00 H new ATOM 290 N ASN A 309 -6.143 5.019 -3.510 1.00 0.00 N ATOM 291 CA ASN A 309 -4.973 5.432 -4.284 1.00 0.00 C ATOM 292 C ASN A 309 -3.963 6.191 -3.420 1.00 0.00 C ATOM 293 O ASN A 309 -3.689 7.368 -3.655 1.00 0.00 O ATOM 294 CB ASN A 309 -5.404 6.294 -5.476 1.00 0.00 C ATOM 295 CG ASN A 309 -4.806 5.810 -6.783 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.618 4.611 -6.987 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.504 6.744 -7.677 1.00 0.00 N ATOM 0 H ASN A 309 -6.236 4.010 -3.392 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.483 4.530 -4.651 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.491 6.287 -5.552 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.103 7.327 -5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.099 6.479 -8.575 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.677 7.727 -7.466 1.00 0.00 H new ATOM 304 N GLU A 310 -3.403 5.504 -2.427 1.00 0.00 N ATOM 305 CA GLU A 310 -2.412 6.107 -1.539 1.00 0.00 C ATOM 306 C GLU A 310 -1.090 5.353 -1.621 1.00 0.00 C ATOM 307 O GLU A 310 -1.044 4.215 -2.083 1.00 0.00 O ATOM 308 CB GLU A 310 -2.917 6.110 -0.097 1.00 0.00 C ATOM 309 CG GLU A 310 -2.335 7.227 0.753 1.00 0.00 C ATOM 310 CD GLU A 310 -3.380 8.235 1.190 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.361 7.825 1.847 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.219 9.432 0.876 1.00 0.00 O ATOM 0 H GLU A 310 -3.619 4.529 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.251 7.136 -1.860 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.003 6.198 -0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.677 5.152 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.860 6.797 1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.556 7.739 0.189 1.00 0.00 H new ATOM 319 N MET A 311 -0.018 5.993 -1.170 1.00 0.00 N ATOM 320 CA MET A 311 1.306 5.380 -1.198 1.00 0.00 C ATOM 321 C MET A 311 1.625 4.694 0.125 1.00 0.00 C ATOM 322 O MET A 311 1.970 5.349 1.108 1.00 0.00 O ATOM 323 CB MET A 311 2.372 6.434 -1.504 1.00 0.00 C ATOM 324 CG MET A 311 2.397 6.870 -2.960 1.00 0.00 C ATOM 325 SD MET A 311 2.708 5.500 -4.091 1.00 0.00 S ATOM 326 CE MET A 311 4.398 5.085 -3.665 1.00 0.00 C ATOM 0 H MET A 311 -0.039 6.936 -0.781 1.00 0.00 H new ATOM 0 HA MET A 311 1.307 4.626 -1.985 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.199 7.307 -0.875 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.351 6.037 -1.236 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.444 7.335 -3.212 1.00 0.00 H new ATOM 0 HG3 MET A 311 3.168 7.629 -3.095 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.586 4.037 -3.900 1.00 0.00 H new ATOM 0 HE2 MET A 311 5.082 5.713 -4.236 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.556 5.251 -2.599 1.00 0.00 H new ATOM 336 N ASN A 312 1.509 3.369 0.144 1.00 0.00 N ATOM 337 CA ASN A 312 1.789 2.596 1.349 1.00 0.00 C ATOM 338 C ASN A 312 3.045 1.745 1.176 1.00 0.00 C ATOM 339 O ASN A 312 3.338 1.269 0.079 1.00 0.00 O ATOM 340 CB ASN A 312 0.601 1.700 1.693 1.00 0.00 C ATOM 341 CG ASN A 312 -0.360 2.368 2.654 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.219 2.254 3.872 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.344 3.070 2.108 1.00 0.00 N ATOM 0 H ASN A 312 1.224 2.810 -0.660 1.00 0.00 H new ATOM 0 HA ASN A 312 1.957 3.298 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.071 1.435 0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.964 0.771 2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.024 3.544 2.703 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.421 3.136 1.093 1.00 0.00 H new ATOM 350 N PRO A 313 3.806 1.540 2.266 1.00 0.00 N ATOM 351 CA PRO A 313 5.034 0.739 2.231 1.00 0.00 C ATOM 352 C PRO A 313 4.756 -0.736 1.957 1.00 0.00 C ATOM 353 O PRO A 313 3.637 -1.212 2.147 1.00 0.00 O ATOM 354 CB PRO A 313 5.623 0.920 3.633 1.00 0.00 C ATOM 355 CG PRO A 313 4.461 1.282 4.492 1.00 0.00 C ATOM 356 CD PRO A 313 3.529 2.070 3.613 1.00 0.00 C ATOM 0 HA PRO A 313 5.702 1.057 1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.102 0.005 3.981 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.382 1.702 3.645 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.970 0.390 4.881 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.779 1.872 5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.487 1.923 3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.728 3.140 3.673 1.00 0.00 H new ATOM 364 N PRO A 314 5.778 -1.483 1.503 1.00 0.00 N ATOM 365 CA PRO A 314 5.641 -2.911 1.202 1.00 0.00 C ATOM 366 C PRO A 314 5.172 -3.715 2.411 1.00 0.00 C ATOM 367 O PRO A 314 4.465 -4.712 2.270 1.00 0.00 O ATOM 368 CB PRO A 314 7.058 -3.339 0.792 1.00 0.00 C ATOM 369 CG PRO A 314 7.956 -2.257 1.291 1.00 0.00 C ATOM 370 CD PRO A 314 7.143 -0.996 1.252 1.00 0.00 C ATOM 0 HA PRO A 314 4.892 -3.089 0.430 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.321 -4.302 1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.138 -3.449 -0.289 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.298 -2.470 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.845 -2.168 0.666 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.465 -0.283 2.011 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.223 -0.493 0.288 1.00 0.00 H new ATOM 378 N LEU A 315 5.570 -3.271 3.598 1.00 0.00 N ATOM 379 CA LEU A 315 5.191 -3.946 4.834 1.00 0.00 C ATOM 380 C LEU A 315 4.764 -2.932 5.897 1.00 0.00 C ATOM 381 O LEU A 315 5.560 -2.088 6.307 1.00 0.00 O ATOM 382 CB LEU A 315 6.359 -4.785 5.358 1.00 0.00 C ATOM 383 CG LEU A 315 5.958 -6.029 6.152 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.850 -7.237 5.235 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.958 -6.295 7.268 1.00 0.00 C ATOM 0 H LEU A 315 6.155 -2.446 3.731 1.00 0.00 H new ATOM 0 HA LEU A 315 4.347 -4.601 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.972 -5.095 4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.984 -4.155 5.991 1.00 0.00 H new ATOM 0 HG LEU A 315 4.981 -5.849 6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.564 -8.112 5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.096 -7.048 4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.813 -7.418 4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.657 -7.184 7.822 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.948 -6.453 6.840 1.00 0.00 H new ATOM 0 HD23 LEU A 315 6.987 -5.439 7.942 1.00 0.00 H new ATOM 397 N PRO A 316 3.499 -2.991 6.362 1.00 0.00 N ATOM 398 CA PRO A 316 2.505 -3.975 5.910 1.00 0.00 C ATOM 399 C PRO A 316 2.052 -3.723 4.476 1.00 0.00 C ATOM 400 O PRO A 316 2.229 -2.627 3.942 1.00 0.00 O ATOM 401 CB PRO A 316 1.327 -3.787 6.881 1.00 0.00 C ATOM 402 CG PRO A 316 1.852 -2.930 7.985 1.00 0.00 C ATOM 403 CD PRO A 316 2.937 -2.094 7.377 1.00 0.00 C ATOM 0 HA PRO A 316 2.913 -4.986 5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.481 -3.312 6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.976 -4.746 7.262 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.063 -2.303 8.401 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.240 -3.539 8.801 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.544 -1.178 6.936 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.683 -1.798 8.115 1.00 0.00 H new ATOM 411 N SER A 317 1.470 -4.744 3.856 1.00 0.00 N ATOM 412 CA SER A 317 0.993 -4.633 2.481 1.00 0.00 C ATOM 413 C SER A 317 -0.469 -4.192 2.437 1.00 0.00 C ATOM 414 O SER A 317 -1.234 -4.636 1.580 1.00 0.00 O ATOM 415 CB SER A 317 1.156 -5.969 1.755 1.00 0.00 C ATOM 416 OG SER A 317 2.147 -6.770 2.375 1.00 0.00 O ATOM 0 H SER A 317 1.317 -5.658 4.283 1.00 0.00 H new ATOM 0 HA SER A 317 1.593 -3.875 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.205 -6.502 1.749 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.427 -5.790 0.715 1.00 0.00 H new ATOM 0 HG SER A 317 2.986 -6.267 2.431 1.00 0.00 H new ATOM 422 N HIS A 318 -0.852 -3.315 3.360 1.00 0.00 N ATOM 423 CA HIS A 318 -2.221 -2.814 3.417 1.00 0.00 C ATOM 424 C HIS A 318 -2.236 -1.302 3.621 1.00 0.00 C ATOM 425 O HIS A 318 -1.303 -0.735 4.190 1.00 0.00 O ATOM 426 CB HIS A 318 -2.995 -3.507 4.541 1.00 0.00 C ATOM 427 CG HIS A 318 -2.503 -3.163 5.914 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.779 -4.038 6.697 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.637 -2.031 6.645 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.490 -3.459 7.849 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.999 -2.242 7.842 1.00 0.00 N ATOM 0 H HIS A 318 -0.234 -2.937 4.078 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.706 -3.037 2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.048 -3.237 4.464 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.931 -4.586 4.402 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.150 -1.130 6.343 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.932 -3.906 8.659 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.930 -1.567 8.603 1.00 0.00 H new ATOM 440 N CYS A 319 -3.297 -0.655 3.152 1.00 0.00 N ATOM 441 CA CYS A 319 -3.425 0.792 3.282 1.00 0.00 C ATOM 442 C CYS A 319 -3.641 1.196 4.736 1.00 0.00 C ATOM 443 O CYS A 319 -4.642 0.829 5.350 1.00 0.00 O ATOM 444 CB CYS A 319 -4.579 1.309 2.423 1.00 0.00 C ATOM 445 SG CYS A 319 -4.509 3.085 2.096 1.00 0.00 S ATOM 0 H CYS A 319 -4.079 -1.108 2.679 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.494 1.240 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.580 0.774 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.521 1.078 2.920 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.382 3.393 1.183 1.00 0.00 H new ATOM 450 N ASN A 320 -2.701 1.959 5.279 1.00 0.00 N ATOM 451 CA ASN A 320 -2.795 2.416 6.661 1.00 0.00 C ATOM 452 C ASN A 320 -3.823 3.539 6.807 1.00 0.00 C ATOM 453 O ASN A 320 -4.087 4.005 7.915 1.00 0.00 O ATOM 454 CB ASN A 320 -1.426 2.894 7.152 1.00 0.00 C ATOM 455 CG ASN A 320 -0.723 1.854 8.004 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.143 1.566 9.125 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.353 1.284 7.475 1.00 0.00 N ATOM 0 H ASN A 320 -1.866 2.274 4.785 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.124 1.575 7.271 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.801 3.140 6.294 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.549 3.810 7.730 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.867 0.577 8.001 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.666 1.553 6.542 1.00 0.00 H new ATOM 464 N ARG A 321 -4.397 3.976 5.687 1.00 0.00 N ATOM 465 CA ARG A 321 -5.388 5.046 5.706 1.00 0.00 C ATOM 466 C ARG A 321 -6.808 4.491 5.631 1.00 0.00 C ATOM 467 O ARG A 321 -7.603 4.671 6.553 1.00 0.00 O ATOM 468 CB ARG A 321 -5.142 6.013 4.544 1.00 0.00 C ATOM 469 CG ARG A 321 -4.482 7.316 4.967 1.00 0.00 C ATOM 470 CD ARG A 321 -5.430 8.186 5.777 1.00 0.00 C ATOM 471 NE ARG A 321 -4.928 8.433 7.126 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.991 9.333 7.417 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.452 10.072 6.455 1.00 0.00 N ATOM 474 NH2 ARG A 321 -3.591 9.494 8.671 1.00 0.00 N ATOM 0 H ARG A 321 -4.192 3.606 4.759 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.284 5.582 6.650 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.514 5.522 3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.093 6.237 4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.592 7.099 5.558 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.152 7.861 4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -5.576 9.137 5.265 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -6.405 7.702 5.836 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.319 7.883 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.755 9.951 5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.734 10.760 6.682 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.001 8.928 9.414 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -2.873 10.184 8.893 1.00 0.00 H new ATOM 488 N CYS A 322 -7.127 3.826 4.523 1.00 0.00 N ATOM 489 CA CYS A 322 -8.461 3.262 4.332 1.00 0.00 C ATOM 490 C CYS A 322 -8.508 1.771 4.676 1.00 0.00 C ATOM 491 O CYS A 322 -9.578 1.163 4.661 1.00 0.00 O ATOM 492 CB CYS A 322 -8.931 3.491 2.888 1.00 0.00 C ATOM 493 SG CYS A 322 -8.355 2.256 1.694 1.00 0.00 S ATOM 0 H CYS A 322 -6.484 3.665 3.748 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.136 3.776 5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.021 3.508 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.593 4.475 2.563 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.630 2.657 0.488 1.00 0.00 H new ATOM 498 N TRP A 323 -7.353 1.182 4.981 1.00 0.00 N ATOM 499 CA TRP A 323 -7.293 -0.237 5.318 1.00 0.00 C ATOM 500 C TRP A 323 -7.690 -1.091 4.117 1.00 0.00 C ATOM 501 O TRP A 323 -8.791 -1.640 4.068 1.00 0.00 O ATOM 502 CB TRP A 323 -8.207 -0.541 6.510 1.00 0.00 C ATOM 503 CG TRP A 323 -7.470 -1.067 7.705 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.843 -0.333 8.670 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.282 -2.442 8.060 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.276 -1.167 9.603 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.533 -2.466 9.251 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.676 -3.655 7.487 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.170 -3.656 9.878 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.315 -4.834 8.110 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.569 -4.827 9.295 1.00 0.00 C ATOM 0 H TRP A 323 -6.453 1.662 5.001 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.267 -0.482 5.592 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.739 0.368 6.791 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.959 -1.270 6.206 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.799 0.746 8.696 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.750 -0.868 10.424 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.252 -3.670 6.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.594 -3.654 10.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.613 -5.777 7.676 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.303 -5.766 9.758 1.00 0.00 H new ATOM 522 N ALA A 324 -6.787 -1.196 3.147 1.00 0.00 N ATOM 523 CA ALA A 324 -7.046 -1.981 1.946 1.00 0.00 C ATOM 524 C ALA A 324 -5.811 -2.766 1.523 1.00 0.00 C ATOM 525 O ALA A 324 -4.806 -2.187 1.111 1.00 0.00 O ATOM 526 CB ALA A 324 -7.510 -1.074 0.816 1.00 0.00 C ATOM 0 H ALA A 324 -5.871 -0.748 3.169 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.836 -2.697 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.700 -1.672 -0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.426 -0.563 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.737 -0.337 0.600 1.00 0.00 H new ATOM 532 N LEU A 325 -5.893 -4.088 1.625 1.00 0.00 N ATOM 533 CA LEU A 325 -4.782 -4.954 1.249 1.00 0.00 C ATOM 534 C LEU A 325 -4.575 -4.940 -0.262 1.00 0.00 C ATOM 535 O LEU A 325 -5.534 -5.009 -1.030 1.00 0.00 O ATOM 536 CB LEU A 325 -5.034 -6.384 1.734 1.00 0.00 C ATOM 537 CG LEU A 325 -4.217 -6.805 2.956 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.799 -6.195 4.222 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.167 -8.321 3.067 1.00 0.00 C ATOM 0 H LEU A 325 -6.717 -4.583 1.965 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.877 -4.575 1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.093 -6.491 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.818 -7.072 0.917 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.199 -6.436 2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.205 -6.505 5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.783 -5.108 4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.827 -6.534 4.350 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.582 -8.603 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.180 -8.712 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.704 -8.736 2.172 1.00 0.00 H new