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 -94:sc= -0.72 USER MOD Set 1.2: A 307 SER OG : rot -145:sc= 0.765 USER MOD Set 1.3: A 308 CYS SG : rot -67:sc= -0.361 USER MOD Set 1.4: A 312 ASN : amide:sc= -1.73! C(o=-0.39!,f=-1.5!) USER MOD Set 1.5: A 319 CYS SG : rot 162:sc= 1.25 USER MOD Set 1.6: A 322 CYS SG : rot 168:sc= 0.411 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.492 X(o=-0.49,f=-0.78) USER MOD Single : A 311 MET CE :methyl -117:sc= -3.06! (180deg=-3.87!) USER MOD Single : A 317 SER OG : rot -27:sc= 1.24 USER MOD Single : A 318 HIS : no HD1:sc= -4.53! K(o=-4.5!,f=-2.6) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 10.979 4.384 -0.521 1.00 0.00 N ATOM 136 CA LEU A 299 9.642 4.691 -1.019 1.00 0.00 C ATOM 137 C LEU A 299 9.427 4.127 -2.422 1.00 0.00 C ATOM 138 O LEU A 299 8.293 4.000 -2.884 1.00 0.00 O ATOM 139 CB LEU A 299 9.417 6.204 -1.029 1.00 0.00 C ATOM 140 CG LEU A 299 7.968 6.642 -1.267 1.00 0.00 C ATOM 141 CD1 LEU A 299 7.549 7.689 -0.246 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.796 7.176 -2.682 1.00 0.00 C ATOM 0 HA LEU A 299 8.921 4.221 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 299 9.752 6.612 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.046 6.644 -1.803 1.00 0.00 H new ATOM 0 HG LEU A 299 7.324 5.771 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 299 6.517 7.987 -0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 299 7.631 7.272 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 299 8.199 8.560 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.761 7.482 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.453 8.033 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.051 6.396 -3.399 1.00 0.00 H new ATOM 154 N ALA A 300 10.522 3.796 -3.099 1.00 0.00 N ATOM 155 CA ALA A 300 10.456 3.256 -4.453 1.00 0.00 C ATOM 156 C ALA A 300 9.721 1.919 -4.499 1.00 0.00 C ATOM 157 O ALA A 300 9.161 1.547 -5.530 1.00 0.00 O ATOM 158 CB ALA A 300 11.858 3.104 -5.023 1.00 0.00 C ATOM 0 H ALA A 300 11.468 3.893 -2.731 1.00 0.00 H new ATOM 0 HA ALA A 300 9.891 3.961 -5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.798 2.700 -6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.348 4.078 -5.050 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.435 2.425 -4.395 1.00 0.00 H new ATOM 164 N ASP A 301 9.733 1.196 -3.385 1.00 0.00 N ATOM 165 CA ASP A 301 9.074 -0.104 -3.314 1.00 0.00 C ATOM 166 C ASP A 301 7.604 0.029 -2.914 1.00 0.00 C ATOM 167 O ASP A 301 6.855 -0.948 -2.957 1.00 0.00 O ATOM 168 CB ASP A 301 9.806 -1.012 -2.321 1.00 0.00 C ATOM 169 CG ASP A 301 10.345 -2.269 -2.976 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.024 -2.153 -4.017 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.088 -3.371 -2.446 1.00 0.00 O ATOM 0 H ASP A 301 10.190 1.486 -2.521 1.00 0.00 H new ATOM 0 HA ASP A 301 9.111 -0.549 -4.308 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.629 -0.460 -1.867 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.125 -1.288 -1.516 1.00 0.00 H new ATOM 176 N TYR A 302 7.196 1.231 -2.515 1.00 0.00 N ATOM 177 CA TYR A 302 5.820 1.469 -2.099 1.00 0.00 C ATOM 178 C TYR A 302 4.826 1.068 -3.184 1.00 0.00 C ATOM 179 O TYR A 302 5.211 0.777 -4.316 1.00 0.00 O ATOM 180 CB TYR A 302 5.634 2.937 -1.733 1.00 0.00 C ATOM 181 CG TYR A 302 6.138 3.256 -0.351 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.266 2.622 0.145 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.489 4.175 0.462 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.738 2.889 1.406 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.956 4.451 1.733 1.00 0.00 C ATOM 186 CZ TYR A 302 7.082 3.805 2.202 1.00 0.00 C ATOM 187 OH TYR A 302 7.551 4.075 3.466 1.00 0.00 O ATOM 0 H TYR A 302 7.799 2.053 -2.472 1.00 0.00 H new ATOM 0 HA TYR A 302 5.623 0.849 -1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.158 3.558 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.577 3.193 -1.798 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.784 1.904 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.608 4.681 0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.619 2.384 1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.443 5.168 2.356 1.00 0.00 H new ATOM 0 HH TYR A 302 6.975 4.743 3.893 1.00 0.00 H new ATOM 197 N TRP A 303 3.546 1.059 -2.827 1.00 0.00 N ATOM 198 CA TRP A 303 2.491 0.697 -3.767 1.00 0.00 C ATOM 199 C TRP A 303 1.317 1.665 -3.658 1.00 0.00 C ATOM 200 O TRP A 303 1.203 2.411 -2.685 1.00 0.00 O ATOM 201 CB TRP A 303 2.017 -0.732 -3.502 1.00 0.00 C ATOM 202 CG TRP A 303 1.681 -0.986 -2.065 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.558 -1.195 -1.040 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.370 -1.055 -1.492 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.874 -1.388 0.135 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.530 -1.307 -0.117 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.922 -0.926 -2.009 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.556 -1.432 0.747 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.998 -1.052 -1.150 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.809 -1.301 0.215 1.00 0.00 C ATOM 0 H TRP A 303 3.214 1.298 -1.893 1.00 0.00 H new ATOM 0 HA TRP A 303 2.896 0.756 -4.777 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.139 -0.936 -4.115 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.794 -1.429 -3.815 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.633 -1.207 -1.139 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.297 -1.563 1.046 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.077 -0.732 -3.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.413 -1.626 1.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.001 -0.957 -1.538 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.670 -1.391 0.861 1.00 0.00 H new ATOM 221 N LYS A 304 0.446 1.649 -4.662 1.00 0.00 N ATOM 222 CA LYS A 304 -0.720 2.527 -4.677 1.00 0.00 C ATOM 223 C LYS A 304 -1.988 1.761 -4.314 1.00 0.00 C ATOM 224 O LYS A 304 -2.312 0.749 -4.937 1.00 0.00 O ATOM 225 CB LYS A 304 -0.879 3.175 -6.054 1.00 0.00 C ATOM 226 CG LYS A 304 -1.954 4.249 -6.099 1.00 0.00 C ATOM 227 CD LYS A 304 -1.548 5.406 -6.998 1.00 0.00 C ATOM 228 CE LYS A 304 -0.445 6.240 -6.367 1.00 0.00 C ATOM 229 NZ LYS A 304 0.013 7.330 -7.271 1.00 0.00 N ATOM 0 H LYS A 304 0.525 1.039 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.564 3.306 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.073 3.613 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.118 2.402 -6.785 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.887 3.816 -6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.143 4.619 -5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.209 5.020 -7.959 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.415 6.037 -7.195 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.805 6.671 -5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.399 5.597 -6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.765 7.875 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.380 6.918 -8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.786 7.959 -7.489 1.00 0.00 H new ATOM 243 N CYS A 305 -2.705 2.250 -3.305 1.00 0.00 N ATOM 244 CA CYS A 305 -3.940 1.607 -2.867 1.00 0.00 C ATOM 245 C CYS A 305 -4.934 1.504 -4.020 1.00 0.00 C ATOM 246 O CYS A 305 -5.172 2.475 -4.739 1.00 0.00 O ATOM 247 CB CYS A 305 -4.557 2.379 -1.701 1.00 0.00 C ATOM 248 SG CYS A 305 -5.689 1.398 -0.690 1.00 0.00 S ATOM 0 H CYS A 305 -2.453 3.086 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.700 0.598 -2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.757 2.760 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.092 3.244 -2.093 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.907 1.571 -1.110 1.00 0.00 H new ATOM 254 N THR A 306 -5.498 0.312 -4.199 1.00 0.00 N ATOM 255 CA THR A 306 -6.448 0.059 -5.279 1.00 0.00 C ATOM 256 C THR A 306 -7.801 0.737 -5.053 1.00 0.00 C ATOM 257 O THR A 306 -8.701 0.608 -5.884 1.00 0.00 O ATOM 258 CB THR A 306 -6.654 -1.446 -5.451 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.240 -2.008 -4.290 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.369 -2.197 -5.727 1.00 0.00 C ATOM 0 H THR A 306 -5.312 -0.497 -3.607 1.00 0.00 H new ATOM 0 HA THR A 306 -6.018 0.489 -6.184 1.00 0.00 H new ATOM 0 HB THR A 306 -7.311 -1.552 -6.315 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.365 -2.971 -4.420 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.585 -3.259 -5.839 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.917 -1.820 -6.645 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.678 -2.053 -4.897 1.00 0.00 H new ATOM 268 N SER A 307 -7.958 1.455 -3.943 1.00 0.00 N ATOM 269 CA SER A 307 -9.220 2.126 -3.661 1.00 0.00 C ATOM 270 C SER A 307 -9.014 3.622 -3.488 1.00 0.00 C ATOM 271 O SER A 307 -9.647 4.433 -4.164 1.00 0.00 O ATOM 272 CB SER A 307 -9.863 1.540 -2.403 1.00 0.00 C ATOM 273 OG SER A 307 -8.946 1.519 -1.322 1.00 0.00 O ATOM 0 H SER A 307 -7.236 1.585 -3.234 1.00 0.00 H new ATOM 0 HA SER A 307 -9.885 1.965 -4.510 1.00 0.00 H new ATOM 0 HB2 SER A 307 -10.738 2.130 -2.130 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.212 0.528 -2.607 1.00 0.00 H new ATOM 0 HG SER A 307 -9.107 0.724 -0.772 1.00 0.00 H new ATOM 279 N CYS A 308 -8.136 3.977 -2.565 1.00 0.00 N ATOM 280 CA CYS A 308 -7.849 5.374 -2.279 1.00 0.00 C ATOM 281 C CYS A 308 -6.608 5.875 -3.023 1.00 0.00 C ATOM 282 O CYS A 308 -6.344 7.077 -3.054 1.00 0.00 O ATOM 283 CB CYS A 308 -7.681 5.554 -0.772 1.00 0.00 C ATOM 284 SG CYS A 308 -6.149 4.867 -0.107 1.00 0.00 S ATOM 0 H CYS A 308 -7.607 3.314 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.689 5.972 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.720 6.618 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.525 5.086 -0.266 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.175 3.571 -0.207 1.00 0.00 H new ATOM 290 N ASN A 309 -5.850 4.958 -3.623 1.00 0.00 N ATOM 291 CA ASN A 309 -4.646 5.333 -4.361 1.00 0.00 C ATOM 292 C ASN A 309 -3.663 6.096 -3.472 1.00 0.00 C ATOM 293 O ASN A 309 -3.318 7.244 -3.752 1.00 0.00 O ATOM 294 CB ASN A 309 -5.019 6.181 -5.580 1.00 0.00 C ATOM 295 CG ASN A 309 -5.193 5.346 -6.833 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.763 5.737 -7.918 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.828 4.188 -6.690 1.00 0.00 N ATOM 0 H ASN A 309 -6.047 3.957 -3.613 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.157 4.418 -4.695 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.944 6.720 -5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.245 6.929 -5.750 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.976 3.584 -7.499 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -6.168 3.903 -5.772 1.00 0.00 H new ATOM 304 N GLU A 310 -3.210 5.445 -2.403 1.00 0.00 N ATOM 305 CA GLU A 310 -2.260 6.056 -1.478 1.00 0.00 C ATOM 306 C GLU A 310 -0.917 5.339 -1.536 1.00 0.00 C ATOM 307 O GLU A 310 -0.828 4.206 -2.005 1.00 0.00 O ATOM 308 CB GLU A 310 -2.804 6.014 -0.048 1.00 0.00 C ATOM 309 CG GLU A 310 -2.251 7.104 0.856 1.00 0.00 C ATOM 310 CD GLU A 310 -3.288 8.152 1.210 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.322 8.224 0.512 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.066 8.902 2.183 1.00 0.00 O ATOM 0 H GLU A 310 -3.486 4.494 -2.156 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.119 7.095 -1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.890 6.100 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.574 5.042 0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.870 6.652 1.772 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.407 7.586 0.363 1.00 0.00 H new ATOM 319 N MET A 311 0.122 6.006 -1.047 1.00 0.00 N ATOM 320 CA MET A 311 1.464 5.434 -1.036 1.00 0.00 C ATOM 321 C MET A 311 1.712 4.671 0.259 1.00 0.00 C ATOM 322 O MET A 311 1.765 5.263 1.338 1.00 0.00 O ATOM 323 CB MET A 311 2.514 6.534 -1.201 1.00 0.00 C ATOM 324 CG MET A 311 2.525 7.162 -2.587 1.00 0.00 C ATOM 325 SD MET A 311 4.169 7.189 -3.328 1.00 0.00 S ATOM 326 CE MET A 311 4.561 5.442 -3.345 1.00 0.00 C ATOM 0 H MET A 311 0.061 6.945 -0.652 1.00 0.00 H new ATOM 0 HA MET A 311 1.544 4.739 -1.872 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.332 7.312 -0.460 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.500 6.118 -0.992 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.847 6.609 -3.237 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.144 8.181 -2.522 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.428 5.257 -2.710 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.709 4.874 -2.970 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.785 5.129 -4.365 1.00 0.00 H new ATOM 336 N ASN A 312 1.858 3.355 0.150 1.00 0.00 N ATOM 337 CA ASN A 312 2.091 2.517 1.319 1.00 0.00 C ATOM 338 C ASN A 312 3.342 1.658 1.144 1.00 0.00 C ATOM 339 O ASN A 312 3.624 1.175 0.048 1.00 0.00 O ATOM 340 CB ASN A 312 0.883 1.619 1.572 1.00 0.00 C ATOM 341 CG ASN A 312 -0.321 2.398 2.062 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.392 2.787 3.228 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.278 2.630 1.171 1.00 0.00 N ATOM 0 H ASN A 312 1.819 2.847 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 312 2.242 3.174 2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.624 1.095 0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.146 0.860 2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.113 3.149 1.443 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.178 2.289 0.215 1.00 0.00 H new ATOM 350 N PRO A 313 4.106 1.450 2.231 1.00 0.00 N ATOM 351 CA PRO A 313 5.325 0.637 2.194 1.00 0.00 C ATOM 352 C PRO A 313 5.028 -0.825 1.879 1.00 0.00 C ATOM 353 O PRO A 313 3.916 -1.303 2.103 1.00 0.00 O ATOM 354 CB PRO A 313 5.898 0.775 3.607 1.00 0.00 C ATOM 355 CG PRO A 313 4.736 1.156 4.457 1.00 0.00 C ATOM 356 CD PRO A 313 3.838 1.982 3.580 1.00 0.00 C ATOM 0 HA PRO A 313 6.011 0.967 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.345 -0.160 3.945 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.680 1.534 3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.216 0.272 4.827 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.060 1.724 5.330 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.790 1.869 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 313 4.073 3.044 3.649 1.00 0.00 H new ATOM 364 N PRO A 314 6.022 -1.558 1.353 1.00 0.00 N ATOM 365 CA PRO A 314 5.862 -2.973 1.007 1.00 0.00 C ATOM 366 C PRO A 314 5.357 -3.798 2.185 1.00 0.00 C ATOM 367 O PRO A 314 4.654 -4.793 2.004 1.00 0.00 O ATOM 368 CB PRO A 314 7.277 -3.417 0.605 1.00 0.00 C ATOM 369 CG PRO A 314 8.188 -2.332 1.079 1.00 0.00 C ATOM 370 CD PRO A 314 7.376 -1.072 1.054 1.00 0.00 C ATOM 0 HA PRO A 314 5.124 -3.116 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.533 -4.372 1.063 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.354 -3.550 -0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.554 -2.541 2.084 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.062 -2.246 0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.721 -0.352 1.796 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.424 -0.578 0.084 1.00 0.00 H new ATOM 378 N LEU A 315 5.717 -3.379 3.393 1.00 0.00 N ATOM 379 CA LEU A 315 5.299 -4.077 4.603 1.00 0.00 C ATOM 380 C LEU A 315 4.935 -3.081 5.706 1.00 0.00 C ATOM 381 O LEU A 315 5.768 -2.270 6.112 1.00 0.00 O ATOM 382 CB LEU A 315 6.413 -5.006 5.089 1.00 0.00 C ATOM 383 CG LEU A 315 7.147 -5.770 3.986 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.359 -6.492 4.553 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.207 -6.754 3.305 1.00 0.00 C ATOM 0 H LEU A 315 6.298 -2.558 3.560 1.00 0.00 H new ATOM 0 HA LEU A 315 4.416 -4.671 4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.140 -4.416 5.646 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.986 -5.727 5.786 1.00 0.00 H new ATOM 0 HG LEU A 315 7.493 -5.053 3.241 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.869 -7.030 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 315 9.042 -5.766 4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 315 8.037 -7.198 5.318 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.745 -7.289 2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.831 -7.466 4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.370 -6.212 2.864 1.00 0.00 H new ATOM 397 N PRO A 316 3.685 -3.119 6.211 1.00 0.00 N ATOM 398 CA PRO A 316 2.651 -4.062 5.766 1.00 0.00 C ATOM 399 C PRO A 316 2.135 -3.733 4.369 1.00 0.00 C ATOM 400 O PRO A 316 2.307 -2.616 3.880 1.00 0.00 O ATOM 401 CB PRO A 316 1.526 -3.898 6.803 1.00 0.00 C ATOM 402 CG PRO A 316 2.108 -3.070 7.901 1.00 0.00 C ATOM 403 CD PRO A 316 3.181 -2.237 7.267 1.00 0.00 C ATOM 0 HA PRO A 316 3.036 -5.080 5.702 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.656 -3.410 6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.193 -4.866 7.177 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.346 -2.441 8.361 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.519 -3.701 8.689 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.786 -1.305 6.863 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.961 -1.970 7.979 1.00 0.00 H new ATOM 411 N SER A 317 1.503 -4.712 3.730 1.00 0.00 N ATOM 412 CA SER A 317 0.964 -4.525 2.387 1.00 0.00 C ATOM 413 C SER A 317 -0.503 -4.101 2.437 1.00 0.00 C ATOM 414 O SER A 317 -1.316 -4.550 1.628 1.00 0.00 O ATOM 415 CB SER A 317 1.107 -5.813 1.575 1.00 0.00 C ATOM 416 OG SER A 317 2.439 -6.295 1.613 1.00 0.00 O ATOM 0 H SER A 317 1.351 -5.642 4.120 1.00 0.00 H new ATOM 0 HA SER A 317 1.534 -3.731 1.903 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.431 -6.572 1.969 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.813 -5.630 0.542 1.00 0.00 H new ATOM 0 HG SER A 317 3.054 -5.545 1.751 1.00 0.00 H new ATOM 422 N HIS A 318 -0.835 -3.231 3.387 1.00 0.00 N ATOM 423 CA HIS A 318 -2.204 -2.748 3.533 1.00 0.00 C ATOM 424 C HIS A 318 -2.225 -1.255 3.855 1.00 0.00 C ATOM 425 O HIS A 318 -1.461 -0.780 4.695 1.00 0.00 O ATOM 426 CB HIS A 318 -2.933 -3.532 4.627 1.00 0.00 C ATOM 427 CG HIS A 318 -2.358 -3.334 5.994 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.663 -4.316 6.667 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.379 -2.259 6.818 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.282 -3.855 7.845 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.704 -2.610 7.961 1.00 0.00 N ATOM 0 H HIS A 318 -0.177 -2.847 4.065 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.719 -2.902 2.585 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.982 -3.235 4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.905 -4.593 4.381 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.841 -1.304 6.614 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.721 -4.404 8.587 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.553 -2.006 8.769 1.00 0.00 H new ATOM 440 N CYS A 319 -3.104 -0.522 3.179 1.00 0.00 N ATOM 441 CA CYS A 319 -3.227 0.918 3.389 1.00 0.00 C ATOM 442 C CYS A 319 -3.584 1.230 4.838 1.00 0.00 C ATOM 443 O CYS A 319 -4.649 0.849 5.320 1.00 0.00 O ATOM 444 CB CYS A 319 -4.286 1.501 2.452 1.00 0.00 C ATOM 445 SG CYS A 319 -4.466 3.295 2.569 1.00 0.00 S ATOM 0 H CYS A 319 -3.743 -0.901 2.480 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.263 1.376 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.032 1.238 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.247 1.035 2.672 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.080 3.739 1.513 1.00 0.00 H new ATOM 450 N ASN A 320 -2.688 1.928 5.527 1.00 0.00 N ATOM 451 CA ASN A 320 -2.910 2.289 6.924 1.00 0.00 C ATOM 452 C ASN A 320 -4.086 3.253 7.073 1.00 0.00 C ATOM 453 O ASN A 320 -4.609 3.442 8.171 1.00 0.00 O ATOM 454 CB ASN A 320 -1.647 2.917 7.514 1.00 0.00 C ATOM 455 CG ASN A 320 -0.591 1.884 7.855 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.550 1.367 8.971 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.270 1.577 6.891 1.00 0.00 N ATOM 0 H ASN A 320 -1.802 2.255 5.142 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.150 1.376 7.468 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.235 3.633 6.803 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.908 3.475 8.413 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.002 0.888 7.062 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.199 2.031 5.980 1.00 0.00 H new ATOM 464 N ARG A 321 -4.493 3.869 5.967 1.00 0.00 N ATOM 465 CA ARG A 321 -5.598 4.821 5.984 1.00 0.00 C ATOM 466 C ARG A 321 -6.948 4.117 5.849 1.00 0.00 C ATOM 467 O ARG A 321 -7.661 3.929 6.834 1.00 0.00 O ATOM 468 CB ARG A 321 -5.426 5.847 4.862 1.00 0.00 C ATOM 469 CG ARG A 321 -5.163 7.258 5.363 1.00 0.00 C ATOM 470 CD ARG A 321 -5.406 8.290 4.274 1.00 0.00 C ATOM 471 NE ARG A 321 -6.207 9.413 4.755 1.00 0.00 N ATOM 472 CZ ARG A 321 -7.487 9.314 5.107 1.00 0.00 C ATOM 473 NH1 ARG A 321 -8.114 8.145 5.035 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.142 10.384 5.534 1.00 0.00 N ATOM 0 H ARG A 321 -4.074 3.726 5.048 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.583 5.332 6.946 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.600 5.538 4.222 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.324 5.851 4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.808 7.469 6.216 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.134 7.334 5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.449 8.659 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.912 7.817 3.433 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.759 10.327 4.825 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -7.615 7.318 4.709 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -9.095 8.075 5.306 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -7.665 11.284 5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -9.123 10.308 5.804 1.00 0.00 H new ATOM 488 N CYS A 322 -7.302 3.748 4.620 1.00 0.00 N ATOM 489 CA CYS A 322 -8.577 3.087 4.356 1.00 0.00 C ATOM 490 C CYS A 322 -8.559 1.617 4.786 1.00 0.00 C ATOM 491 O CYS A 322 -9.614 1.013 4.981 1.00 0.00 O ATOM 492 CB CYS A 322 -8.938 3.203 2.869 1.00 0.00 C ATOM 493 SG CYS A 322 -8.129 1.990 1.796 1.00 0.00 S ATOM 0 H CYS A 322 -6.724 3.895 3.792 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.338 3.592 4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.018 3.099 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.678 4.204 2.523 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.682 2.014 0.620 1.00 0.00 H new ATOM 498 N TRP A 323 -7.366 1.045 4.928 1.00 0.00 N ATOM 499 CA TRP A 323 -7.233 -0.355 5.328 1.00 0.00 C ATOM 500 C TRP A 323 -7.612 -1.286 4.179 1.00 0.00 C ATOM 501 O TRP A 323 -8.622 -1.988 4.238 1.00 0.00 O ATOM 502 CB TRP A 323 -8.103 -0.648 6.557 1.00 0.00 C ATOM 503 CG TRP A 323 -7.400 -1.461 7.600 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.915 -1.016 8.796 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.104 -2.861 7.541 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.335 -2.055 9.484 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.438 -3.197 8.735 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.338 -3.863 6.594 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.004 -4.492 9.006 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.907 -5.149 6.866 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.247 -5.453 8.063 1.00 0.00 C ATOM 0 H TRP A 323 -6.480 1.526 4.773 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.190 -0.535 5.587 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.426 0.295 6.998 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.002 -1.176 6.240 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.978 0.003 9.150 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.899 -1.987 10.403 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.846 -3.637 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.494 -4.729 9.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.083 -5.932 6.143 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.923 -6.467 8.246 1.00 0.00 H new ATOM 522 N ALA A 324 -6.792 -1.286 3.132 1.00 0.00 N ATOM 523 CA ALA A 324 -7.038 -2.129 1.967 1.00 0.00 C ATOM 524 C ALA A 324 -5.750 -2.783 1.480 1.00 0.00 C ATOM 525 O ALA A 324 -4.849 -2.108 0.980 1.00 0.00 O ATOM 526 CB ALA A 324 -7.670 -1.315 0.848 1.00 0.00 C ATOM 0 H ALA A 324 -5.952 -0.712 3.067 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.729 -2.919 2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.847 -1.958 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.617 -0.899 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.999 -0.504 0.564 1.00 0.00 H new ATOM 532 N LEU A 325 -5.668 -4.101 1.627 1.00 0.00 N ATOM 533 CA LEU A 325 -4.489 -4.845 1.198 1.00 0.00 C ATOM 534 C LEU A 325 -4.293 -4.724 -0.310 1.00 0.00 C ATOM 535 O LEU A 325 -5.243 -4.464 -1.049 1.00 0.00 O ATOM 536 CB LEU A 325 -4.617 -6.318 1.593 1.00 0.00 C ATOM 537 CG LEU A 325 -4.063 -6.667 2.976 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.912 -6.033 4.067 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.000 -8.177 3.156 1.00 0.00 C ATOM 0 H LEU A 325 -6.403 -4.676 2.039 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.618 -4.419 1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -5.670 -6.598 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.102 -6.924 0.848 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.052 -6.268 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.503 -6.292 5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.908 -4.950 3.948 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.935 -6.402 3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.604 -8.409 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.001 -8.597 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.350 -8.607 2.394 1.00 0.00 H new