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 51:sc= -1.45 USER MOD Set 1.2: A 308 CYS SG : rot -69:sc= 0.0317 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.98 X(o=-2.4,f=-2.4!) USER MOD Set 1.4: A 319 CYS SG : rot 169:sc= 0.99 USER MOD Set 1.5: A 322 CYS SG : rot -111:sc= -0.0257 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= -0.784 K(o=-0.78,f=-0.21) USER MOD Single : A 311 MET CE :methyl 151:sc= -1.8 (180deg=-1.86) USER MOD Single : A 317 SER OG : rot 180:sc= 0.0804 USER MOD Single : A 318 HIS : no HD1:sc= -6.79! C(o=-6.8!,f=-5.4!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.247 3.997 -0.234 1.00 0.00 N ATOM 136 CA LEU A 299 10.006 4.666 -0.610 1.00 0.00 C ATOM 137 C LEU A 299 9.591 4.288 -2.029 1.00 0.00 C ATOM 138 O LEU A 299 8.404 4.257 -2.353 1.00 0.00 O ATOM 139 CB LEU A 299 10.169 6.184 -0.497 1.00 0.00 C ATOM 140 CG LEU A 299 9.427 6.829 0.675 1.00 0.00 C ATOM 141 CD1 LEU A 299 10.124 8.109 1.109 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.979 7.110 0.298 1.00 0.00 C ATOM 0 HA LEU A 299 9.223 4.340 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 299 11.230 6.414 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.822 6.641 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 299 9.436 6.133 1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 299 9.582 8.554 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 299 11.144 7.881 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.147 8.811 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.465 7.569 1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.950 7.787 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.483 6.175 0.036 1.00 0.00 H new ATOM 154 N ALA A 300 10.578 4.008 -2.871 1.00 0.00 N ATOM 155 CA ALA A 300 10.323 3.639 -4.258 1.00 0.00 C ATOM 156 C ALA A 300 9.551 2.327 -4.357 1.00 0.00 C ATOM 157 O ALA A 300 8.796 2.111 -5.305 1.00 0.00 O ATOM 158 CB ALA A 300 11.634 3.538 -5.023 1.00 0.00 C ATOM 0 H ALA A 300 11.566 4.030 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 300 9.707 4.420 -4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.431 3.262 -6.058 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.145 4.500 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.267 2.779 -4.562 1.00 0.00 H new ATOM 164 N ASP A 301 9.747 1.453 -3.376 1.00 0.00 N ATOM 165 CA ASP A 301 9.072 0.160 -3.359 1.00 0.00 C ATOM 166 C ASP A 301 7.598 0.301 -2.982 1.00 0.00 C ATOM 167 O ASP A 301 6.829 -0.654 -3.095 1.00 0.00 O ATOM 168 CB ASP A 301 9.769 -0.786 -2.381 1.00 0.00 C ATOM 169 CG ASP A 301 10.868 -1.594 -3.042 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.671 -2.036 -4.193 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.928 -1.784 -2.408 1.00 0.00 O ATOM 0 H ASP A 301 10.367 1.616 -2.583 1.00 0.00 H new ATOM 0 HA ASP A 301 9.125 -0.254 -4.366 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.191 -0.208 -1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.033 -1.464 -1.949 1.00 0.00 H new ATOM 176 N TYR A 302 7.206 1.489 -2.524 1.00 0.00 N ATOM 177 CA TYR A 302 5.827 1.736 -2.125 1.00 0.00 C ATOM 178 C TYR A 302 4.846 1.358 -3.231 1.00 0.00 C ATOM 179 O TYR A 302 5.232 1.189 -4.387 1.00 0.00 O ATOM 180 CB TYR A 302 5.649 3.201 -1.743 1.00 0.00 C ATOM 181 CG TYR A 302 6.094 3.483 -0.333 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.242 2.891 0.168 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.369 4.322 0.502 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.659 3.120 1.454 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.783 4.562 1.798 1.00 0.00 C ATOM 186 CZ TYR A 302 6.929 3.958 2.271 1.00 0.00 C ATOM 187 OH TYR A 302 7.345 4.191 3.562 1.00 0.00 O ATOM 0 H TYR A 302 7.825 2.293 -2.421 1.00 0.00 H new ATOM 0 HA TYR A 302 5.611 1.108 -1.261 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.217 3.825 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.600 3.478 -1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.820 2.236 -0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.470 4.793 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.555 2.646 1.826 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.212 5.219 2.437 1.00 0.00 H new ATOM 0 HH TYR A 302 6.720 4.805 4.001 1.00 0.00 H new ATOM 197 N TRP A 303 3.575 1.226 -2.866 1.00 0.00 N ATOM 198 CA TRP A 303 2.535 0.870 -3.823 1.00 0.00 C ATOM 199 C TRP A 303 1.332 1.799 -3.687 1.00 0.00 C ATOM 200 O TRP A 303 1.184 2.492 -2.681 1.00 0.00 O ATOM 201 CB TRP A 303 2.102 -0.583 -3.617 1.00 0.00 C ATOM 202 CG TRP A 303 1.688 -0.882 -2.210 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.509 -1.067 -1.133 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.350 -1.031 -1.724 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.761 -1.320 -0.009 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.434 -1.302 -0.345 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.913 -0.958 -2.321 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.696 -1.501 0.444 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.033 -1.157 -1.536 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.918 -1.425 -0.166 1.00 0.00 C ATOM 0 H TRP A 303 3.240 1.361 -1.912 1.00 0.00 H new ATOM 0 HA TRP A 303 2.943 0.980 -4.828 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.273 -0.807 -4.288 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.924 -1.243 -3.895 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.588 -1.021 -1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.134 -1.493 0.925 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.011 -0.750 -3.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.611 -1.708 1.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.013 -1.105 -1.986 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.812 -1.575 0.421 1.00 0.00 H new ATOM 221 N LYS A 304 0.476 1.808 -4.704 1.00 0.00 N ATOM 222 CA LYS A 304 -0.713 2.654 -4.693 1.00 0.00 C ATOM 223 C LYS A 304 -1.953 1.852 -4.315 1.00 0.00 C ATOM 224 O LYS A 304 -2.228 0.805 -4.901 1.00 0.00 O ATOM 225 CB LYS A 304 -0.912 3.307 -6.061 1.00 0.00 C ATOM 226 CG LYS A 304 -1.594 4.664 -5.993 1.00 0.00 C ATOM 227 CD LYS A 304 -1.668 5.321 -7.362 1.00 0.00 C ATOM 228 CE LYS A 304 -0.558 6.342 -7.550 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.750 7.150 -8.786 1.00 0.00 N ATOM 0 H LYS A 304 0.583 1.240 -5.545 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.565 3.431 -3.943 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.058 3.421 -6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.505 2.642 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.600 4.547 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.049 5.312 -5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.597 4.558 -8.137 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.636 5.808 -7.481 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.524 7.004 -6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.403 5.829 -7.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.028 7.834 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.757 6.521 -9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.655 7.660 -8.730 1.00 0.00 H new ATOM 243 N CYS A 305 -2.700 2.348 -3.333 1.00 0.00 N ATOM 244 CA CYS A 305 -3.911 1.672 -2.882 1.00 0.00 C ATOM 245 C CYS A 305 -4.913 1.531 -4.024 1.00 0.00 C ATOM 246 O CYS A 305 -5.209 2.499 -4.726 1.00 0.00 O ATOM 247 CB CYS A 305 -4.549 2.424 -1.716 1.00 0.00 C ATOM 248 SG CYS A 305 -5.756 1.447 -0.796 1.00 0.00 S ATOM 0 H CYS A 305 -2.488 3.213 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.629 0.675 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.765 2.752 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.036 3.322 -2.097 1.00 0.00 H new ATOM 0 HG CYS A 305 -5.230 0.304 -0.469 1.00 0.00 H new ATOM 254 N THR A 306 -5.424 0.318 -4.204 1.00 0.00 N ATOM 255 CA THR A 306 -6.381 0.035 -5.269 1.00 0.00 C ATOM 256 C THR A 306 -7.768 0.611 -4.979 1.00 0.00 C ATOM 257 O THR A 306 -8.685 0.455 -5.786 1.00 0.00 O ATOM 258 CB THR A 306 -6.489 -1.475 -5.489 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.115 -2.099 -4.382 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.148 -2.145 -5.696 1.00 0.00 C ATOM 0 H THR A 306 -5.191 -0.488 -3.624 1.00 0.00 H new ATOM 0 HA THR A 306 -6.007 0.520 -6.171 1.00 0.00 H new ATOM 0 HB THR A 306 -7.081 -1.594 -6.396 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.177 -3.064 -4.542 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.295 -3.215 -5.846 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.660 -1.719 -6.573 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.522 -1.985 -4.818 1.00 0.00 H new ATOM 268 N SER A 307 -7.931 1.277 -3.838 1.00 0.00 N ATOM 269 CA SER A 307 -9.220 1.856 -3.486 1.00 0.00 C ATOM 270 C SER A 307 -9.113 3.365 -3.333 1.00 0.00 C ATOM 271 O SER A 307 -9.820 4.122 -3.999 1.00 0.00 O ATOM 272 CB SER A 307 -9.746 1.237 -2.190 1.00 0.00 C ATOM 273 OG SER A 307 -11.027 1.748 -1.864 1.00 0.00 O ATOM 0 H SER A 307 -7.194 1.427 -3.149 1.00 0.00 H new ATOM 0 HA SER A 307 -9.919 1.639 -4.293 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.800 0.154 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.051 1.443 -1.376 1.00 0.00 H new ATOM 0 HG SER A 307 -11.342 1.335 -1.033 1.00 0.00 H new ATOM 279 N CYS A 308 -8.232 3.793 -2.443 1.00 0.00 N ATOM 280 CA CYS A 308 -8.036 5.211 -2.182 1.00 0.00 C ATOM 281 C CYS A 308 -6.856 5.786 -2.973 1.00 0.00 C ATOM 282 O CYS A 308 -6.677 7.003 -3.024 1.00 0.00 O ATOM 283 CB CYS A 308 -7.835 5.429 -0.682 1.00 0.00 C ATOM 284 SG CYS A 308 -6.188 4.997 -0.073 1.00 0.00 S ATOM 0 H CYS A 308 -7.639 3.177 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.928 5.742 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.030 6.476 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.575 4.840 -0.140 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.033 3.707 -0.120 1.00 0.00 H new ATOM 290 N ASN A 309 -6.053 4.917 -3.588 1.00 0.00 N ATOM 291 CA ASN A 309 -4.903 5.370 -4.364 1.00 0.00 C ATOM 292 C ASN A 309 -3.956 6.208 -3.506 1.00 0.00 C ATOM 293 O ASN A 309 -3.729 7.387 -3.779 1.00 0.00 O ATOM 294 CB ASN A 309 -5.369 6.180 -5.575 1.00 0.00 C ATOM 295 CG ASN A 309 -5.521 5.325 -6.819 1.00 0.00 C ATOM 296 OD1 ASN A 309 -6.082 4.232 -6.769 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.018 5.823 -7.944 1.00 0.00 N ATOM 0 H ASN A 309 -6.177 3.905 -3.563 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.361 4.490 -4.710 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.323 6.655 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.654 6.979 -5.772 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.089 5.293 -8.813 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.561 6.735 -7.938 1.00 0.00 H new ATOM 304 N GLU A 310 -3.405 5.588 -2.466 1.00 0.00 N ATOM 305 CA GLU A 310 -2.480 6.269 -1.566 1.00 0.00 C ATOM 306 C GLU A 310 -1.113 5.595 -1.589 1.00 0.00 C ATOM 307 O GLU A 310 -0.966 4.486 -2.101 1.00 0.00 O ATOM 308 CB GLU A 310 -3.033 6.272 -0.139 1.00 0.00 C ATOM 309 CG GLU A 310 -2.304 7.214 0.804 1.00 0.00 C ATOM 310 CD GLU A 310 -3.240 7.894 1.784 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.173 7.225 2.277 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.041 9.096 2.058 1.00 0.00 O ATOM 0 H GLU A 310 -3.584 4.613 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.368 7.298 -1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.087 6.548 -0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.980 5.260 0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.548 6.656 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.780 7.972 0.222 1.00 0.00 H new ATOM 319 N MET A 311 -0.119 6.270 -1.025 1.00 0.00 N ATOM 320 CA MET A 311 1.238 5.738 -0.975 1.00 0.00 C ATOM 321 C MET A 311 1.433 4.871 0.263 1.00 0.00 C ATOM 322 O MET A 311 1.396 5.364 1.391 1.00 0.00 O ATOM 323 CB MET A 311 2.257 6.879 -0.977 1.00 0.00 C ATOM 324 CG MET A 311 2.293 7.660 -2.282 1.00 0.00 C ATOM 325 SD MET A 311 3.894 7.568 -3.108 1.00 0.00 S ATOM 326 CE MET A 311 4.100 5.795 -3.251 1.00 0.00 C ATOM 0 H MET A 311 -0.227 7.189 -0.595 1.00 0.00 H new ATOM 0 HA MET A 311 1.393 5.121 -1.860 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.026 7.563 -0.160 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.248 6.470 -0.780 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.522 7.277 -2.951 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.052 8.704 -2.082 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.706 5.569 -4.128 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.596 5.413 -2.359 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.123 5.322 -3.353 1.00 0.00 H new ATOM 336 N ASN A 312 1.634 3.576 0.047 1.00 0.00 N ATOM 337 CA ASN A 312 1.828 2.641 1.148 1.00 0.00 C ATOM 338 C ASN A 312 3.121 1.847 0.975 1.00 0.00 C ATOM 339 O ASN A 312 3.465 1.443 -0.136 1.00 0.00 O ATOM 340 CB ASN A 312 0.641 1.684 1.238 1.00 0.00 C ATOM 341 CG ASN A 312 -0.676 2.413 1.414 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.939 2.999 2.463 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.511 2.382 0.381 1.00 0.00 N ATOM 0 H ASN A 312 1.667 3.150 -0.879 1.00 0.00 H new ATOM 0 HA ASN A 312 1.900 3.216 2.071 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.599 1.076 0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.790 1.002 2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.412 2.857 0.439 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.251 1.883 -0.470 1.00 0.00 H new ATOM 350 N PRO A 313 3.855 1.608 2.076 1.00 0.00 N ATOM 351 CA PRO A 313 5.111 0.853 2.035 1.00 0.00 C ATOM 352 C PRO A 313 4.889 -0.608 1.658 1.00 0.00 C ATOM 353 O PRO A 313 3.777 -1.125 1.773 1.00 0.00 O ATOM 354 CB PRO A 313 5.647 0.962 3.465 1.00 0.00 C ATOM 355 CG PRO A 313 4.445 1.235 4.303 1.00 0.00 C ATOM 356 CD PRO A 313 3.520 2.047 3.442 1.00 0.00 C ATOM 0 HA PRO A 313 5.797 1.244 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.143 0.041 3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.380 1.764 3.552 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.970 0.306 4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.715 1.779 5.208 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.474 1.854 3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.684 3.117 3.572 1.00 0.00 H new ATOM 364 N PRO A 314 5.947 -1.298 1.202 1.00 0.00 N ATOM 365 CA PRO A 314 5.862 -2.707 0.809 1.00 0.00 C ATOM 366 C PRO A 314 5.308 -3.583 1.927 1.00 0.00 C ATOM 367 O PRO A 314 4.642 -4.587 1.673 1.00 0.00 O ATOM 368 CB PRO A 314 7.313 -3.091 0.490 1.00 0.00 C ATOM 369 CG PRO A 314 8.151 -2.004 1.078 1.00 0.00 C ATOM 370 CD PRO A 314 7.306 -0.765 1.036 1.00 0.00 C ATOM 0 HA PRO A 314 5.184 -2.852 -0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.567 -4.059 0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.471 -3.170 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.441 -2.244 2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.071 -1.869 0.509 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.568 -0.068 1.832 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.419 -0.229 0.094 1.00 0.00 H new ATOM 378 N LEU A 315 5.584 -3.193 3.167 1.00 0.00 N ATOM 379 CA LEU A 315 5.111 -3.937 4.328 1.00 0.00 C ATOM 380 C LEU A 315 4.567 -2.982 5.392 1.00 0.00 C ATOM 381 O LEU A 315 5.262 -2.055 5.808 1.00 0.00 O ATOM 382 CB LEU A 315 6.243 -4.783 4.914 1.00 0.00 C ATOM 383 CG LEU A 315 6.614 -6.024 4.100 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.746 -6.784 4.771 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.399 -6.922 3.917 1.00 0.00 C ATOM 0 H LEU A 315 6.134 -2.364 3.394 1.00 0.00 H new ATOM 0 HA LEU A 315 4.306 -4.598 4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.129 -4.156 5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.958 -5.098 5.918 1.00 0.00 H new ATOM 0 HG LEU A 315 6.955 -5.702 3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.996 -7.663 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.621 -6.139 4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.434 -7.096 5.768 1.00 0.00 H new ATOM 0 HD21 LEU A 315 5.680 -7.800 3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.028 -7.236 4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.617 -6.374 3.391 1.00 0.00 H new ATOM 397 N PRO A 316 3.316 -3.188 5.853 1.00 0.00 N ATOM 398 CA PRO A 316 2.447 -4.274 5.392 1.00 0.00 C ATOM 399 C PRO A 316 1.802 -3.965 4.048 1.00 0.00 C ATOM 400 O PRO A 316 1.748 -2.811 3.626 1.00 0.00 O ATOM 401 CB PRO A 316 1.390 -4.360 6.490 1.00 0.00 C ATOM 402 CG PRO A 316 1.285 -2.972 7.018 1.00 0.00 C ATOM 403 CD PRO A 316 2.653 -2.354 6.873 1.00 0.00 C ATOM 0 HA PRO A 316 2.994 -5.203 5.234 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.435 -4.707 6.095 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.686 -5.060 7.271 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.541 -2.401 6.463 1.00 0.00 H new ATOM 0 HG3 PRO A 316 0.970 -2.977 8.061 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.589 -1.313 6.557 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.199 -2.368 7.816 1.00 0.00 H new ATOM 411 N SER A 317 1.317 -5.003 3.374 1.00 0.00 N ATOM 412 CA SER A 317 0.680 -4.840 2.071 1.00 0.00 C ATOM 413 C SER A 317 -0.772 -4.377 2.208 1.00 0.00 C ATOM 414 O SER A 317 -1.668 -4.914 1.557 1.00 0.00 O ATOM 415 CB SER A 317 0.737 -6.156 1.290 1.00 0.00 C ATOM 416 OG SER A 317 0.766 -7.268 2.168 1.00 0.00 O ATOM 0 H SER A 317 1.353 -5.966 3.708 1.00 0.00 H new ATOM 0 HA SER A 317 1.227 -4.070 1.527 1.00 0.00 H new ATOM 0 HB2 SER A 317 -0.129 -6.230 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.622 -6.167 0.654 1.00 0.00 H new ATOM 0 HG SER A 317 0.801 -8.096 1.646 1.00 0.00 H new ATOM 422 N HIS A 318 -0.999 -3.369 3.050 1.00 0.00 N ATOM 423 CA HIS A 318 -2.341 -2.835 3.254 1.00 0.00 C ATOM 424 C HIS A 318 -2.284 -1.352 3.607 1.00 0.00 C ATOM 425 O HIS A 318 -1.450 -0.924 4.404 1.00 0.00 O ATOM 426 CB HIS A 318 -3.070 -3.616 4.352 1.00 0.00 C ATOM 427 CG HIS A 318 -2.477 -3.443 5.716 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.863 -4.468 6.405 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.412 -2.358 6.523 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.447 -4.020 7.577 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.767 -2.743 7.672 1.00 0.00 N ATOM 0 H HIS A 318 -0.273 -2.909 3.599 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.896 -2.946 2.322 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.113 -3.300 4.377 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.064 -4.675 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.796 -1.373 6.304 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.933 -4.600 8.329 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.567 -2.140 8.470 1.00 0.00 H new ATOM 440 N CYS A 319 -3.173 -0.569 3.002 1.00 0.00 N ATOM 441 CA CYS A 319 -3.220 0.869 3.247 1.00 0.00 C ATOM 442 C CYS A 319 -3.448 1.168 4.725 1.00 0.00 C ATOM 443 O CYS A 319 -4.417 0.699 5.320 1.00 0.00 O ATOM 444 CB CYS A 319 -4.320 1.516 2.408 1.00 0.00 C ATOM 445 SG CYS A 319 -4.221 3.319 2.336 1.00 0.00 S ATOM 0 H CYS A 319 -3.870 -0.906 2.339 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.257 1.289 2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.272 1.118 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.290 1.231 2.816 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.036 3.762 1.425 1.00 0.00 H new ATOM 450 N ASN A 320 -2.554 1.960 5.308 1.00 0.00 N ATOM 451 CA ASN A 320 -2.659 2.325 6.717 1.00 0.00 C ATOM 452 C ASN A 320 -3.696 3.426 6.936 1.00 0.00 C ATOM 453 O ASN A 320 -3.936 3.843 8.069 1.00 0.00 O ATOM 454 CB ASN A 320 -1.298 2.781 7.246 1.00 0.00 C ATOM 455 CG ASN A 320 -0.449 1.623 7.735 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.435 1.307 8.924 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.265 0.985 6.815 1.00 0.00 N ATOM 0 H ASN A 320 -1.749 2.361 4.827 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.985 1.441 7.265 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.764 3.312 6.458 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.447 3.488 8.062 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.856 0.198 7.083 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.222 1.282 5.840 1.00 0.00 H new ATOM 464 N ARG A 321 -4.305 3.897 5.852 1.00 0.00 N ATOM 465 CA ARG A 321 -5.309 4.949 5.940 1.00 0.00 C ATOM 466 C ARG A 321 -6.719 4.379 5.813 1.00 0.00 C ATOM 467 O ARG A 321 -7.563 4.589 6.685 1.00 0.00 O ATOM 468 CB ARG A 321 -5.072 5.998 4.852 1.00 0.00 C ATOM 469 CG ARG A 321 -4.210 7.164 5.308 1.00 0.00 C ATOM 470 CD ARG A 321 -5.055 8.288 5.885 1.00 0.00 C ATOM 471 NE ARG A 321 -5.566 7.962 7.214 1.00 0.00 N ATOM 472 CZ ARG A 321 -6.600 8.577 7.783 1.00 0.00 C ATOM 473 NH1 ARG A 321 -7.236 9.552 7.142 1.00 0.00 N ATOM 474 NH2 ARG A 321 -7.001 8.218 8.994 1.00 0.00 N ATOM 0 H ARG A 321 -4.120 3.567 4.905 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.218 5.419 6.919 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.598 5.520 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.034 6.380 4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.498 6.820 6.059 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -3.629 7.540 4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.459 9.199 5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.890 8.494 5.216 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.103 7.219 7.737 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -6.932 9.832 6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -8.028 10.020 7.583 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.517 7.470 9.491 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -7.794 8.690 9.430 1.00 0.00 H new ATOM 488 N CYS A 322 -6.971 3.667 4.719 1.00 0.00 N ATOM 489 CA CYS A 322 -8.285 3.078 4.482 1.00 0.00 C ATOM 490 C CYS A 322 -8.326 1.603 4.887 1.00 0.00 C ATOM 491 O CYS A 322 -9.400 1.047 5.115 1.00 0.00 O ATOM 492 CB CYS A 322 -8.681 3.237 3.007 1.00 0.00 C ATOM 493 SG CYS A 322 -7.943 2.019 1.894 1.00 0.00 S ATOM 0 H CYS A 322 -6.286 3.484 3.985 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.004 3.611 5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.766 3.172 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.395 4.235 2.673 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.077 2.605 1.122 1.00 0.00 H new ATOM 498 N TRP A 323 -7.156 0.969 4.972 1.00 0.00 N ATOM 499 CA TRP A 323 -7.072 -0.442 5.346 1.00 0.00 C ATOM 500 C TRP A 323 -7.518 -1.339 4.193 1.00 0.00 C ATOM 501 O TRP A 323 -8.522 -2.046 4.291 1.00 0.00 O ATOM 502 CB TRP A 323 -7.920 -0.720 6.593 1.00 0.00 C ATOM 503 CG TRP A 323 -7.213 -1.557 7.616 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.780 -1.154 8.848 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.856 -2.939 7.497 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.175 -2.201 9.500 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.210 -3.308 8.692 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.020 -3.900 6.495 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.729 -4.596 8.912 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.542 -5.179 6.715 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.904 -5.517 7.914 1.00 0.00 C ATOM 0 H TRP A 323 -6.255 1.410 4.787 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.030 -0.669 5.574 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.209 0.228 7.046 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.839 -1.224 6.294 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.896 -0.158 9.250 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.766 -2.161 10.434 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.511 -3.648 5.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.236 -4.859 9.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.663 -5.930 5.948 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.542 -6.525 8.055 1.00 0.00 H new ATOM 522 N ALA A 324 -6.760 -1.309 3.100 1.00 0.00 N ATOM 523 CA ALA A 324 -7.073 -2.121 1.930 1.00 0.00 C ATOM 524 C ALA A 324 -5.844 -2.883 1.446 1.00 0.00 C ATOM 525 O ALA A 324 -4.863 -2.282 1.008 1.00 0.00 O ATOM 526 CB ALA A 324 -7.626 -1.251 0.811 1.00 0.00 C ATOM 0 H ALA A 324 -5.925 -0.731 3.001 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.832 -2.848 2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.854 -1.873 -0.055 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.535 -0.755 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.885 -0.501 0.534 1.00 0.00 H new ATOM 532 N LEU A 325 -5.903 -4.207 1.527 1.00 0.00 N ATOM 533 CA LEU A 325 -4.794 -5.048 1.095 1.00 0.00 C ATOM 534 C LEU A 325 -4.649 -5.012 -0.422 1.00 0.00 C ATOM 535 O LEU A 325 -5.616 -5.227 -1.153 1.00 0.00 O ATOM 536 CB LEU A 325 -5.001 -6.487 1.570 1.00 0.00 C ATOM 537 CG LEU A 325 -4.321 -6.834 2.896 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.040 -6.163 4.055 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.275 -8.341 3.092 1.00 0.00 C ATOM 0 H LEU A 325 -6.707 -4.721 1.888 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.878 -4.659 1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.071 -6.671 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.631 -7.165 0.801 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.297 -6.461 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.543 -6.421 4.990 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.019 -5.082 3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.075 -6.505 4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.788 -8.570 4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.290 -8.738 3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.714 -8.797 2.276 1.00 0.00 H new