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 -166:sc= -2.22! USER MOD Set 1.2: A 308 CYS SG : rot 160:sc= -0.448 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.39 K(o=-2.2,f=-4.3!) USER MOD Set 1.4: A 319 CYS SG : rot 163:sc= 1.53 USER MOD Set 1.5: A 322 CYS SG : rot 180:sc= 0.369 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 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -2.29 X(o=-2.3,f=-2.6!) USER MOD Single : A 311 MET CE :methyl -152:sc= -1.33 (180deg=-2.05) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -3.56! C(o=-3.6!,f=-3.2!) USER MOD Single : A 320 ASN : amide:sc= -0.0231 X(o=-0.023,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.293 4.058 -0.395 1.00 0.00 N ATOM 136 CA LEU A 299 9.914 4.425 -0.700 1.00 0.00 C ATOM 137 C LEU A 299 9.525 4.006 -2.117 1.00 0.00 C ATOM 138 O LEU A 299 8.343 3.960 -2.456 1.00 0.00 O ATOM 139 CB LEU A 299 9.718 5.933 -0.532 1.00 0.00 C ATOM 140 CG LEU A 299 8.288 6.367 -0.206 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.290 7.701 0.527 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.456 6.455 -1.475 1.00 0.00 C ATOM 0 HA LEU A 299 9.267 3.896 -0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.378 6.284 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.032 6.429 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 299 7.840 5.618 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 299 7.264 7.995 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 299 8.851 7.605 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 299 8.756 8.460 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.442 6.765 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.901 7.184 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.428 5.479 -1.960 1.00 0.00 H new ATOM 154 N ALA A 300 10.524 3.707 -2.939 1.00 0.00 N ATOM 155 CA ALA A 300 10.284 3.302 -4.320 1.00 0.00 C ATOM 156 C ALA A 300 9.514 1.987 -4.394 1.00 0.00 C ATOM 157 O ALA A 300 8.770 1.747 -5.344 1.00 0.00 O ATOM 158 CB ALA A 300 11.602 3.185 -5.069 1.00 0.00 C ATOM 0 H ALA A 300 11.508 3.737 -2.674 1.00 0.00 H new ATOM 0 HA ALA A 300 9.672 4.071 -4.791 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.410 2.882 -6.098 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.111 4.149 -5.063 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.232 2.440 -4.583 1.00 0.00 H new ATOM 164 N ASP A 301 9.703 1.137 -3.393 1.00 0.00 N ATOM 165 CA ASP A 301 9.030 -0.157 -3.350 1.00 0.00 C ATOM 166 C ASP A 301 7.558 -0.014 -2.964 1.00 0.00 C ATOM 167 O ASP A 301 6.791 -0.973 -3.057 1.00 0.00 O ATOM 168 CB ASP A 301 9.737 -1.086 -2.363 1.00 0.00 C ATOM 169 CG ASP A 301 9.671 -2.540 -2.786 1.00 0.00 C ATOM 170 OD1 ASP A 301 9.619 -2.801 -4.007 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.672 -3.418 -1.898 1.00 0.00 O ATOM 0 H ASP A 301 10.317 1.319 -2.599 1.00 0.00 H new ATOM 0 HA ASP A 301 9.075 -0.586 -4.351 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.780 -0.785 -2.269 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.284 -0.977 -1.378 1.00 0.00 H new ATOM 176 N TYR A 302 7.168 1.179 -2.519 1.00 0.00 N ATOM 177 CA TYR A 302 5.792 1.430 -2.109 1.00 0.00 C ATOM 178 C TYR A 302 4.795 1.028 -3.190 1.00 0.00 C ATOM 179 O TYR A 302 5.173 0.720 -4.320 1.00 0.00 O ATOM 180 CB TYR A 302 5.613 2.903 -1.762 1.00 0.00 C ATOM 181 CG TYR A 302 6.076 3.228 -0.367 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.204 2.616 0.152 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.386 4.127 0.433 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.638 2.884 1.427 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.815 4.407 1.715 1.00 0.00 C ATOM 186 CZ TYR A 302 6.943 3.783 2.209 1.00 0.00 C ATOM 187 OH TYR A 302 7.374 4.055 3.487 1.00 0.00 O ATOM 0 H TYR A 302 7.787 1.985 -2.434 1.00 0.00 H new ATOM 0 HA TYR A 302 5.593 0.818 -1.229 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.168 3.511 -2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.562 3.172 -1.864 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.753 1.914 -0.458 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.502 4.614 0.048 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.518 2.394 1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.271 5.110 2.328 1.00 0.00 H new ATOM 0 HH TYR A 302 6.774 4.710 3.902 1.00 0.00 H new ATOM 197 N TRP A 303 3.516 1.039 -2.829 1.00 0.00 N ATOM 198 CA TRP A 303 2.453 0.685 -3.759 1.00 0.00 C ATOM 199 C TRP A 303 1.294 1.670 -3.653 1.00 0.00 C ATOM 200 O TRP A 303 1.220 2.457 -2.710 1.00 0.00 O ATOM 201 CB TRP A 303 1.961 -0.739 -3.490 1.00 0.00 C ATOM 202 CG TRP A 303 1.589 -0.983 -2.060 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.438 -1.247 -1.022 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.268 -0.991 -1.509 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.723 -1.418 0.139 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.390 -1.265 -0.134 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.008 -0.790 -2.046 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.715 -1.345 0.709 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.103 -0.870 -1.208 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.951 -1.145 0.157 1.00 0.00 C ATOM 0 H TRP A 303 3.191 1.290 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 303 2.855 0.732 -4.771 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.096 -0.941 -4.122 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.740 -1.445 -3.780 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.513 -1.312 -1.102 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.121 -1.625 1.055 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.135 -0.576 -3.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.601 -1.557 1.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.093 -0.718 -1.612 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.827 -1.200 0.786 1.00 0.00 H new ATOM 221 N LYS A 304 0.392 1.626 -4.629 1.00 0.00 N ATOM 222 CA LYS A 304 -0.760 2.520 -4.647 1.00 0.00 C ATOM 223 C LYS A 304 -2.038 1.780 -4.261 1.00 0.00 C ATOM 224 O LYS A 304 -2.290 0.670 -4.730 1.00 0.00 O ATOM 225 CB LYS A 304 -0.919 3.146 -6.033 1.00 0.00 C ATOM 226 CG LYS A 304 -1.754 4.415 -6.035 1.00 0.00 C ATOM 227 CD LYS A 304 -1.851 5.014 -7.428 1.00 0.00 C ATOM 228 CE LYS A 304 -0.678 5.934 -7.722 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.808 6.595 -9.050 1.00 0.00 N ATOM 0 H LYS A 304 0.437 0.981 -5.418 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.587 3.308 -3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.068 3.370 -6.437 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.379 2.418 -6.701 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.754 4.195 -5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.313 5.143 -5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.882 4.214 -8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.784 5.571 -7.522 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.609 6.694 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.249 5.361 -7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.012 7.214 -9.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.848 5.871 -9.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.679 7.163 -9.071 1.00 0.00 H new ATOM 243 N CYS A 305 -2.848 2.407 -3.411 1.00 0.00 N ATOM 244 CA CYS A 305 -4.105 1.808 -2.973 1.00 0.00 C ATOM 245 C CYS A 305 -5.131 1.835 -4.102 1.00 0.00 C ATOM 246 O CYS A 305 -5.435 2.893 -4.653 1.00 0.00 O ATOM 247 CB CYS A 305 -4.650 2.543 -1.746 1.00 0.00 C ATOM 248 SG CYS A 305 -5.901 1.615 -0.829 1.00 0.00 S ATOM 0 H CYS A 305 -2.657 3.327 -3.013 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.914 0.770 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.822 2.775 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.078 3.493 -2.065 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.505 2.408 0.005 1.00 0.00 H new ATOM 254 N THR A 306 -5.650 0.662 -4.449 1.00 0.00 N ATOM 255 CA THR A 306 -6.628 0.541 -5.526 1.00 0.00 C ATOM 256 C THR A 306 -8.003 1.086 -5.132 1.00 0.00 C ATOM 257 O THR A 306 -8.935 1.050 -5.935 1.00 0.00 O ATOM 258 CB THR A 306 -6.759 -0.921 -5.952 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.248 -1.714 -4.884 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.452 -1.529 -6.414 1.00 0.00 C ATOM 0 H THR A 306 -5.409 -0.221 -3.999 1.00 0.00 H new ATOM 0 HA THR A 306 -6.263 1.142 -6.359 1.00 0.00 H new ATOM 0 HB THR A 306 -7.456 -0.916 -6.790 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.326 -2.646 -5.178 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.615 -2.568 -6.702 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.073 -0.970 -7.270 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.725 -1.487 -5.603 1.00 0.00 H new ATOM 268 N SER A 307 -8.138 1.588 -3.907 1.00 0.00 N ATOM 269 CA SER A 307 -9.414 2.125 -3.453 1.00 0.00 C ATOM 270 C SER A 307 -9.324 3.625 -3.214 1.00 0.00 C ATOM 271 O SER A 307 -10.083 4.405 -3.790 1.00 0.00 O ATOM 272 CB SER A 307 -9.860 1.417 -2.170 1.00 0.00 C ATOM 273 OG SER A 307 -10.802 0.397 -2.452 1.00 0.00 O ATOM 0 H SER A 307 -7.387 1.633 -3.219 1.00 0.00 H new ATOM 0 HA SER A 307 -10.152 1.947 -4.236 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.993 0.987 -1.668 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.299 2.142 -1.484 1.00 0.00 H new ATOM 0 HG SER A 307 -11.070 -0.041 -1.617 1.00 0.00 H new ATOM 279 N CYS A 308 -8.402 4.016 -2.350 1.00 0.00 N ATOM 280 CA CYS A 308 -8.214 5.421 -2.013 1.00 0.00 C ATOM 281 C CYS A 308 -7.092 6.065 -2.833 1.00 0.00 C ATOM 282 O CYS A 308 -7.017 7.290 -2.934 1.00 0.00 O ATOM 283 CB CYS A 308 -7.932 5.554 -0.515 1.00 0.00 C ATOM 284 SG CYS A 308 -6.226 5.196 -0.034 1.00 0.00 S ATOM 0 H CYS A 308 -7.769 3.379 -1.867 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.132 5.954 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.179 6.568 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.597 4.882 0.027 1.00 0.00 H new ATOM 0 HG CYS A 308 -5.981 5.729 1.126 1.00 0.00 H new ATOM 290 N ASN A 309 -6.222 5.241 -3.417 1.00 0.00 N ATOM 291 CA ASN A 309 -5.113 5.749 -4.221 1.00 0.00 C ATOM 292 C ASN A 309 -4.089 6.480 -3.353 1.00 0.00 C ATOM 293 O ASN A 309 -3.859 7.678 -3.523 1.00 0.00 O ATOM 294 CB ASN A 309 -5.635 6.684 -5.315 1.00 0.00 C ATOM 295 CG ASN A 309 -4.862 6.548 -6.611 1.00 0.00 C ATOM 296 OD1 ASN A 309 -3.988 7.361 -6.915 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.180 5.517 -7.385 1.00 0.00 N ATOM 0 H ASN A 309 -6.264 4.224 -3.348 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.618 4.896 -4.685 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.688 6.470 -5.499 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.575 7.715 -4.966 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.693 5.375 -8.270 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.911 4.867 -7.094 1.00 0.00 H new ATOM 304 N GLU A 310 -3.473 5.753 -2.423 1.00 0.00 N ATOM 305 CA GLU A 310 -2.474 6.333 -1.531 1.00 0.00 C ATOM 306 C GLU A 310 -1.163 5.559 -1.601 1.00 0.00 C ATOM 307 O GLU A 310 -1.111 4.453 -2.137 1.00 0.00 O ATOM 308 CB GLU A 310 -2.992 6.342 -0.094 1.00 0.00 C ATOM 309 CG GLU A 310 -2.220 7.269 0.832 1.00 0.00 C ATOM 310 CD GLU A 310 -2.040 8.660 0.255 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.048 9.387 0.130 1.00 0.00 O ATOM 312 OE2 GLU A 310 -0.890 9.022 -0.072 1.00 0.00 O ATOM 0 H GLU A 310 -3.649 4.760 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.288 7.357 -1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.041 6.639 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.949 5.328 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.743 7.341 1.785 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.241 6.837 1.038 1.00 0.00 H new ATOM 319 N MET A 311 -0.109 6.148 -1.049 1.00 0.00 N ATOM 320 CA MET A 311 1.205 5.516 -1.041 1.00 0.00 C ATOM 321 C MET A 311 1.424 4.739 0.253 1.00 0.00 C ATOM 322 O MET A 311 1.320 5.296 1.346 1.00 0.00 O ATOM 323 CB MET A 311 2.302 6.570 -1.207 1.00 0.00 C ATOM 324 CG MET A 311 2.408 7.120 -2.620 1.00 0.00 C ATOM 325 SD MET A 311 4.113 7.264 -3.187 1.00 0.00 S ATOM 326 CE MET A 311 4.528 5.541 -3.445 1.00 0.00 C ATOM 0 H MET A 311 -0.139 7.064 -0.600 1.00 0.00 H new ATOM 0 HA MET A 311 1.251 4.818 -1.877 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.110 7.393 -0.519 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.260 6.134 -0.923 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.857 6.470 -3.300 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.932 8.100 -2.660 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.600 5.400 -3.307 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.986 4.925 -2.728 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.251 5.248 -4.458 1.00 0.00 H new ATOM 336 N ASN A 312 1.720 3.451 0.123 1.00 0.00 N ATOM 337 CA ASN A 312 1.946 2.601 1.286 1.00 0.00 C ATOM 338 C ASN A 312 3.202 1.751 1.117 1.00 0.00 C ATOM 339 O ASN A 312 3.513 1.301 0.015 1.00 0.00 O ATOM 340 CB ASN A 312 0.740 1.692 1.517 1.00 0.00 C ATOM 341 CG ASN A 312 -0.469 2.455 2.019 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.597 2.722 3.214 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.364 2.808 1.104 1.00 0.00 N ATOM 0 H ASN A 312 1.809 2.973 -0.774 1.00 0.00 H new ATOM 0 HA ASN A 312 2.084 3.251 2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.486 1.186 0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.004 0.919 2.238 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.200 3.323 1.380 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.215 2.565 0.125 1.00 0.00 H new ATOM 350 N PRO A 313 3.939 1.510 2.217 1.00 0.00 N ATOM 351 CA PRO A 313 5.160 0.700 2.184 1.00 0.00 C ATOM 352 C PRO A 313 4.864 -0.772 1.920 1.00 0.00 C ATOM 353 O PRO A 313 3.742 -1.235 2.129 1.00 0.00 O ATOM 354 CB PRO A 313 5.750 0.884 3.584 1.00 0.00 C ATOM 355 CG PRO A 313 4.583 1.220 4.445 1.00 0.00 C ATOM 356 CD PRO A 313 3.638 2.001 3.574 1.00 0.00 C ATOM 0 HA PRO A 313 5.833 1.007 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.247 -0.024 3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.495 1.680 3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.106 0.317 4.826 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.892 1.807 5.310 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.598 1.819 3.846 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.807 3.074 3.660 1.00 0.00 H new ATOM 364 N PRO A 314 5.868 -1.533 1.458 1.00 0.00 N ATOM 365 CA PRO A 314 5.710 -2.960 1.167 1.00 0.00 C ATOM 366 C PRO A 314 5.169 -3.734 2.364 1.00 0.00 C ATOM 367 O PRO A 314 4.458 -4.727 2.204 1.00 0.00 O ATOM 368 CB PRO A 314 7.131 -3.427 0.818 1.00 0.00 C ATOM 369 CG PRO A 314 8.036 -2.333 1.281 1.00 0.00 C ATOM 370 CD PRO A 314 7.236 -1.068 1.183 1.00 0.00 C ATOM 0 HA PRO A 314 4.992 -3.132 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.368 -4.368 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.236 -3.596 -0.254 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.367 -2.507 2.305 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.931 -2.278 0.661 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.565 -0.323 1.908 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.319 -0.611 0.197 1.00 0.00 H new ATOM 378 N LEU A 315 5.507 -3.272 3.563 1.00 0.00 N ATOM 379 CA LEU A 315 5.051 -3.917 4.789 1.00 0.00 C ATOM 380 C LEU A 315 4.644 -2.871 5.829 1.00 0.00 C ATOM 381 O LEU A 315 5.444 -2.006 6.187 1.00 0.00 O ATOM 382 CB LEU A 315 6.154 -4.818 5.353 1.00 0.00 C ATOM 383 CG LEU A 315 5.710 -6.243 5.698 1.00 0.00 C ATOM 384 CD1 LEU A 315 6.350 -7.248 4.751 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.054 -6.577 7.142 1.00 0.00 C ATOM 0 H LEU A 315 6.096 -2.452 3.712 1.00 0.00 H new ATOM 0 HA LEU A 315 4.180 -4.528 4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.966 -4.872 4.627 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.560 -4.352 6.251 1.00 0.00 H new ATOM 0 HG LEU A 315 4.628 -6.301 5.581 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.022 -8.254 5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.052 -7.024 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.435 -7.187 4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 315 5.731 -7.593 7.367 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.131 -6.499 7.287 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.547 -5.879 7.808 1.00 0.00 H new ATOM 397 N PRO A 316 3.394 -2.925 6.333 1.00 0.00 N ATOM 398 CA PRO A 316 2.396 -3.932 5.946 1.00 0.00 C ATOM 399 C PRO A 316 1.887 -3.726 4.523 1.00 0.00 C ATOM 400 O PRO A 316 2.026 -2.644 3.953 1.00 0.00 O ATOM 401 CB PRO A 316 1.252 -3.729 6.953 1.00 0.00 C ATOM 402 CG PRO A 316 1.798 -2.823 8.006 1.00 0.00 C ATOM 403 CD PRO A 316 2.855 -1.999 7.334 1.00 0.00 C ATOM 0 HA PRO A 316 2.817 -4.937 5.961 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.379 -3.288 6.471 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.933 -4.680 7.381 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.014 -2.189 8.420 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.217 -3.395 8.834 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.439 -1.102 6.874 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.621 -1.671 8.037 1.00 0.00 H new ATOM 411 N SER A 317 1.296 -4.773 3.954 1.00 0.00 N ATOM 412 CA SER A 317 0.765 -4.708 2.597 1.00 0.00 C ATOM 413 C SER A 317 -0.698 -4.270 2.600 1.00 0.00 C ATOM 414 O SER A 317 -1.536 -4.867 1.923 1.00 0.00 O ATOM 415 CB SER A 317 0.902 -6.068 1.910 1.00 0.00 C ATOM 416 OG SER A 317 0.212 -7.076 2.629 1.00 0.00 O ATOM 0 H SER A 317 1.173 -5.676 4.412 1.00 0.00 H new ATOM 0 HA SER A 317 1.343 -3.967 2.044 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.509 -6.007 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.956 -6.333 1.828 1.00 0.00 H new ATOM 0 HG SER A 317 0.314 -7.935 2.168 1.00 0.00 H new ATOM 422 N HIS A 318 -0.998 -3.223 3.363 1.00 0.00 N ATOM 423 CA HIS A 318 -2.358 -2.705 3.448 1.00 0.00 C ATOM 424 C HIS A 318 -2.351 -1.207 3.745 1.00 0.00 C ATOM 425 O HIS A 318 -1.495 -0.716 4.482 1.00 0.00 O ATOM 426 CB HIS A 318 -3.150 -3.455 4.524 1.00 0.00 C ATOM 427 CG HIS A 318 -2.703 -3.158 5.923 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.850 -3.978 6.632 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.997 -2.123 6.746 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.640 -3.461 7.830 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.324 -2.336 7.924 1.00 0.00 N ATOM 0 H HIS A 318 -0.318 -2.718 3.931 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.842 -2.861 2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.206 -3.200 4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.063 -4.527 4.345 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.641 -1.286 6.518 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.015 -3.887 8.601 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.349 -1.724 8.740 1.00 0.00 H new ATOM 440 N CYS A 319 -3.304 -0.487 3.164 1.00 0.00 N ATOM 441 CA CYS A 319 -3.403 0.955 3.366 1.00 0.00 C ATOM 442 C CYS A 319 -3.661 1.289 4.831 1.00 0.00 C ATOM 443 O CYS A 319 -4.668 0.876 5.403 1.00 0.00 O ATOM 444 CB CYS A 319 -4.514 1.540 2.495 1.00 0.00 C ATOM 445 SG CYS A 319 -4.534 3.346 2.453 1.00 0.00 S ATOM 0 H CYS A 319 -4.019 -0.877 2.550 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.451 1.399 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.402 1.164 1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.476 1.184 2.862 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.246 3.749 1.443 1.00 0.00 H new ATOM 450 N ASN A 320 -2.747 2.042 5.430 1.00 0.00 N ATOM 451 CA ASN A 320 -2.875 2.431 6.831 1.00 0.00 C ATOM 452 C ASN A 320 -3.989 3.460 7.032 1.00 0.00 C ATOM 453 O ASN A 320 -4.337 3.792 8.165 1.00 0.00 O ATOM 454 CB ASN A 320 -1.549 2.997 7.343 1.00 0.00 C ATOM 455 CG ASN A 320 -0.679 1.938 7.991 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.142 1.168 8.833 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.590 1.894 7.602 1.00 0.00 N ATOM 0 H ASN A 320 -1.909 2.396 4.969 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.135 1.538 7.399 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.007 3.451 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.750 3.789 8.064 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.223 1.203 8.004 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.932 2.552 6.901 1.00 0.00 H new ATOM 464 N ARG A 321 -4.541 3.968 5.933 1.00 0.00 N ATOM 465 CA ARG A 321 -5.606 4.961 6.005 1.00 0.00 C ATOM 466 C ARG A 321 -6.983 4.317 5.854 1.00 0.00 C ATOM 467 O ARG A 321 -7.774 4.295 6.797 1.00 0.00 O ATOM 468 CB ARG A 321 -5.408 6.025 4.923 1.00 0.00 C ATOM 469 CG ARG A 321 -5.752 7.432 5.384 1.00 0.00 C ATOM 470 CD ARG A 321 -7.222 7.747 5.164 1.00 0.00 C ATOM 471 NE ARG A 321 -7.561 7.820 3.745 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.799 7.992 3.286 1.00 0.00 C ATOM 473 NH1 ARG A 321 -9.817 8.109 4.131 1.00 0.00 N ATOM 474 NH2 ARG A 321 -9.021 8.048 1.980 1.00 0.00 N ATOM 0 H ARG A 321 -4.268 3.708 4.985 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.558 5.429 6.988 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.370 6.004 4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.025 5.773 4.060 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.510 7.539 6.442 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -5.139 8.153 4.843 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -7.832 6.981 5.643 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.465 8.695 5.644 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.805 7.734 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -9.652 8.067 5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -10.763 8.241 3.774 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -8.243 7.959 1.326 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -9.970 8.180 1.629 1.00 0.00 H new ATOM 488 N CYS A 322 -7.271 3.809 4.659 1.00 0.00 N ATOM 489 CA CYS A 322 -8.560 3.182 4.385 1.00 0.00 C ATOM 490 C CYS A 322 -8.544 1.682 4.691 1.00 0.00 C ATOM 491 O CYS A 322 -9.599 1.055 4.787 1.00 0.00 O ATOM 492 CB CYS A 322 -8.971 3.432 2.926 1.00 0.00 C ATOM 493 SG CYS A 322 -8.273 2.269 1.726 1.00 0.00 S ATOM 0 H CYS A 322 -6.630 3.819 3.866 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.297 3.638 5.046 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.058 3.392 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.671 4.442 2.648 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.688 2.575 0.533 1.00 0.00 H new ATOM 498 N TRP A 323 -7.351 1.108 4.846 1.00 0.00 N ATOM 499 CA TRP A 323 -7.226 -0.319 5.141 1.00 0.00 C ATOM 500 C TRP A 323 -7.625 -1.170 3.937 1.00 0.00 C ATOM 501 O TRP A 323 -8.704 -1.761 3.913 1.00 0.00 O ATOM 502 CB TRP A 323 -8.083 -0.691 6.355 1.00 0.00 C ATOM 503 CG TRP A 323 -7.393 -1.618 7.308 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.967 -1.326 8.572 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.046 -2.988 7.074 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.377 -2.431 9.138 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.414 -3.464 8.238 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.209 -3.859 5.992 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.946 -4.770 8.350 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.745 -5.156 6.105 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.120 -5.601 7.277 1.00 0.00 C ATOM 0 H TRP A 323 -6.463 1.605 4.773 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.180 -0.522 5.369 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.364 0.219 6.885 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.006 -1.157 6.010 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -7.077 -0.367 9.056 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.977 -2.475 10.075 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.689 -3.524 5.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.463 -5.115 9.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.866 -5.838 5.276 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.768 -6.621 7.335 1.00 0.00 H new ATOM 522 N ALA A 324 -6.744 -1.231 2.944 1.00 0.00 N ATOM 523 CA ALA A 324 -7.003 -2.015 1.741 1.00 0.00 C ATOM 524 C ALA A 324 -5.760 -2.787 1.315 1.00 0.00 C ATOM 525 O ALA A 324 -4.821 -2.215 0.761 1.00 0.00 O ATOM 526 CB ALA A 324 -7.479 -1.117 0.611 1.00 0.00 C ATOM 0 H ALA A 324 -5.846 -0.748 2.948 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.789 -2.734 1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.667 -1.719 -0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.398 -0.613 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.713 -0.373 0.390 1.00 0.00 H new ATOM 532 N LEU A 325 -5.759 -4.089 1.578 1.00 0.00 N ATOM 533 CA LEU A 325 -4.630 -4.940 1.221 1.00 0.00 C ATOM 534 C LEU A 325 -4.352 -4.880 -0.279 1.00 0.00 C ATOM 535 O LEU A 325 -5.266 -4.687 -1.081 1.00 0.00 O ATOM 536 CB LEU A 325 -4.899 -6.385 1.648 1.00 0.00 C ATOM 537 CG LEU A 325 -4.042 -6.885 2.812 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.628 -6.433 4.140 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.917 -8.400 2.767 1.00 0.00 C ATOM 0 H LEU A 325 -6.527 -4.578 2.037 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.749 -4.572 1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -5.949 -6.477 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.737 -7.038 0.790 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.045 -6.455 2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.005 -6.798 4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.664 -5.344 4.170 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.637 -6.832 4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.304 -8.739 3.602 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.908 -8.849 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.449 -8.699 1.829 1.00 0.00 H new