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 -30:sc= -2.09! USER MOD Set 1.2: A 308 CYS SG : rot -70:sc= -0.0132 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.84! C(o=-2.9!,f=-6.3!) USER MOD Set 1.4: A 319 CYS SG : rot 163:sc= 1.27 USER MOD Set 1.5: A 322 CYS SG : rot -109:sc= -0.212 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= -0.126 X(o=-0.13,f=0.23) USER MOD Single : A 311 MET CE :methyl -164:sc= -2.17 (180deg=-2.95) USER MOD Single : A 317 SER OG : rot -38:sc= 0.777 USER MOD Single : A 318 HIS : no HD1:sc= -3.29! K(o=-3.3!,f=-2) USER MOD Single : A 320 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.336 3.087 -0.700 1.00 0.00 N ATOM 136 CA LEU A 299 10.131 3.792 -1.126 1.00 0.00 C ATOM 137 C LEU A 299 9.673 3.320 -2.504 1.00 0.00 C ATOM 138 O LEU A 299 8.490 3.397 -2.837 1.00 0.00 O ATOM 139 CB LEU A 299 10.378 5.302 -1.149 1.00 0.00 C ATOM 140 CG LEU A 299 9.114 6.164 -1.210 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.299 7.440 -0.404 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.761 6.489 -2.653 1.00 0.00 C ATOM 0 HA LEU A 299 9.342 3.569 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.944 5.576 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 299 11.003 5.540 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 299 8.290 5.600 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.391 8.040 -0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.504 7.187 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.135 8.009 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.860 7.102 -2.678 1.00 0.00 H new ATOM 0 HD22 LEU A 299 9.584 7.034 -3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.585 5.564 -3.202 1.00 0.00 H new ATOM 154 N ALA A 300 10.619 2.839 -3.302 1.00 0.00 N ATOM 155 CA ALA A 300 10.321 2.361 -4.648 1.00 0.00 C ATOM 156 C ALA A 300 9.411 1.137 -4.622 1.00 0.00 C ATOM 157 O ALA A 300 8.704 0.859 -5.591 1.00 0.00 O ATOM 158 CB ALA A 300 11.610 2.044 -5.388 1.00 0.00 C ATOM 0 H ALA A 300 11.602 2.769 -3.040 1.00 0.00 H new ATOM 0 HA ALA A 300 9.791 3.155 -5.174 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.376 1.688 -6.391 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.221 2.944 -5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.159 1.272 -4.848 1.00 0.00 H new ATOM 164 N ASP A 301 9.434 0.404 -3.514 1.00 0.00 N ATOM 165 CA ASP A 301 8.613 -0.794 -3.374 1.00 0.00 C ATOM 166 C ASP A 301 7.165 -0.447 -3.026 1.00 0.00 C ATOM 167 O ASP A 301 6.292 -1.315 -3.046 1.00 0.00 O ATOM 168 CB ASP A 301 9.198 -1.712 -2.299 1.00 0.00 C ATOM 169 CG ASP A 301 10.239 -2.663 -2.855 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.059 -3.141 -3.995 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.236 -2.930 -2.151 1.00 0.00 O ATOM 0 H ASP A 301 10.011 0.618 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 301 8.615 -1.310 -4.334 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.647 -1.106 -1.512 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.394 -2.286 -1.839 1.00 0.00 H new ATOM 176 N TYR A 302 6.914 0.820 -2.697 1.00 0.00 N ATOM 177 CA TYR A 302 5.574 1.265 -2.337 1.00 0.00 C ATOM 178 C TYR A 302 4.535 0.827 -3.366 1.00 0.00 C ATOM 179 O TYR A 302 4.877 0.357 -4.450 1.00 0.00 O ATOM 180 CB TYR A 302 5.552 2.782 -2.183 1.00 0.00 C ATOM 181 CG TYR A 302 6.008 3.221 -0.818 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.108 2.624 -0.228 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.339 4.212 -0.114 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.534 2.994 1.023 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.761 4.595 1.145 1.00 0.00 C ATOM 186 CZ TYR A 302 6.860 3.982 1.711 1.00 0.00 C ATOM 187 OH TYR A 302 7.283 4.356 2.965 1.00 0.00 O ATOM 0 H TYR A 302 7.622 1.553 -2.673 1.00 0.00 H new ATOM 0 HA TYR A 302 5.314 0.799 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.194 3.232 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.541 3.149 -2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.642 1.852 -0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.477 4.690 -0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.393 2.514 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.234 5.369 1.683 1.00 0.00 H new ATOM 0 HH TYR A 302 6.700 5.064 3.309 1.00 0.00 H new ATOM 197 N TRP A 303 3.263 0.987 -3.013 1.00 0.00 N ATOM 198 CA TRP A 303 2.168 0.609 -3.899 1.00 0.00 C ATOM 199 C TRP A 303 1.013 1.602 -3.789 1.00 0.00 C ATOM 200 O TRP A 303 0.959 2.405 -2.856 1.00 0.00 O ATOM 201 CB TRP A 303 1.679 -0.800 -3.562 1.00 0.00 C ATOM 202 CG TRP A 303 1.383 -0.991 -2.106 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.283 -1.257 -1.114 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.098 -0.930 -1.478 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.635 -1.366 0.092 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.293 -1.170 -0.105 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.197 -0.696 -1.945 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.760 -1.181 0.805 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.243 -0.707 -1.040 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.019 -0.948 0.322 1.00 0.00 C ATOM 0 H TRP A 303 2.965 1.376 -2.118 1.00 0.00 H new ATOM 0 HA TRP A 303 2.538 0.623 -4.924 1.00 0.00 H new ATOM 0 HB2 TRP A 303 0.780 -1.013 -4.140 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.434 -1.523 -3.870 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.348 -1.366 -1.257 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.080 -1.561 0.989 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.378 -0.510 -2.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.590 -1.367 1.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.249 -0.527 -1.389 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.856 -0.950 1.004 1.00 0.00 H new ATOM 221 N LYS A 304 0.095 1.541 -4.748 1.00 0.00 N ATOM 222 CA LYS A 304 -1.058 2.434 -4.762 1.00 0.00 C ATOM 223 C LYS A 304 -2.328 1.703 -4.338 1.00 0.00 C ATOM 224 O LYS A 304 -2.610 0.602 -4.812 1.00 0.00 O ATOM 225 CB LYS A 304 -1.246 3.035 -6.158 1.00 0.00 C ATOM 226 CG LYS A 304 -2.412 4.006 -6.251 1.00 0.00 C ATOM 227 CD LYS A 304 -2.286 4.912 -7.465 1.00 0.00 C ATOM 228 CE LYS A 304 -1.226 5.981 -7.256 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.189 6.956 -8.381 1.00 0.00 N ATOM 0 H LYS A 304 0.127 0.882 -5.526 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.869 3.235 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 304 -0.331 3.551 -6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.398 2.228 -6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -3.347 3.449 -6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.455 4.612 -5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -2.034 4.315 -8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -3.247 5.386 -7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.423 6.510 -6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.249 5.508 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.453 7.668 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.975 6.456 -9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -2.113 7.426 -8.463 1.00 0.00 H new ATOM 243 N CYS A 305 -3.094 2.322 -3.443 1.00 0.00 N ATOM 244 CA CYS A 305 -4.337 1.728 -2.960 1.00 0.00 C ATOM 245 C CYS A 305 -5.392 1.714 -4.061 1.00 0.00 C ATOM 246 O CYS A 305 -5.700 2.747 -4.656 1.00 0.00 O ATOM 247 CB CYS A 305 -4.856 2.492 -1.741 1.00 0.00 C ATOM 248 SG CYS A 305 -6.015 1.548 -0.724 1.00 0.00 S ATOM 0 H CYS A 305 -2.876 3.233 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 305 -4.131 0.699 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -4.009 2.792 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.345 3.406 -2.078 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.669 0.712 -1.474 1.00 0.00 H new ATOM 254 N THR A 306 -5.935 0.532 -4.336 1.00 0.00 N ATOM 255 CA THR A 306 -6.944 0.369 -5.379 1.00 0.00 C ATOM 256 C THR A 306 -8.300 0.955 -4.981 1.00 0.00 C ATOM 257 O THR A 306 -9.254 0.889 -5.758 1.00 0.00 O ATOM 258 CB THR A 306 -7.106 -1.111 -5.722 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.631 -1.827 -4.618 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.810 -1.778 -6.127 1.00 0.00 C ATOM 0 H THR A 306 -5.692 -0.331 -3.849 1.00 0.00 H new ATOM 0 HA THR A 306 -6.593 0.920 -6.251 1.00 0.00 H new ATOM 0 HB THR A 306 -7.789 -1.137 -6.571 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.729 -2.772 -4.858 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.997 -2.827 -6.357 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.404 -1.280 -7.008 1.00 0.00 H new ATOM 0 HG23 THR A 306 -5.094 -1.708 -5.309 1.00 0.00 H new ATOM 268 N SER A 307 -8.399 1.524 -3.781 1.00 0.00 N ATOM 269 CA SER A 307 -9.658 2.102 -3.327 1.00 0.00 C ATOM 270 C SER A 307 -9.525 3.602 -3.115 1.00 0.00 C ATOM 271 O SER A 307 -10.266 4.393 -3.701 1.00 0.00 O ATOM 272 CB SER A 307 -10.112 1.431 -2.029 1.00 0.00 C ATOM 273 OG SER A 307 -10.061 0.019 -2.138 1.00 0.00 O ATOM 0 H SER A 307 -7.631 1.596 -3.114 1.00 0.00 H new ATOM 0 HA SER A 307 -10.406 1.929 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.477 1.758 -1.206 1.00 0.00 H new ATOM 0 HB3 SER A 307 -11.129 1.744 -1.791 1.00 0.00 H new ATOM 0 HG SER A 307 -10.354 -0.385 -1.295 1.00 0.00 H new ATOM 279 N CYS A 308 -8.587 3.984 -2.264 1.00 0.00 N ATOM 280 CA CYS A 308 -8.359 5.388 -1.954 1.00 0.00 C ATOM 281 C CYS A 308 -7.226 5.985 -2.793 1.00 0.00 C ATOM 282 O CYS A 308 -7.080 7.205 -2.866 1.00 0.00 O ATOM 283 CB CYS A 308 -8.059 5.535 -0.462 1.00 0.00 C ATOM 284 SG CYS A 308 -6.376 5.086 0.014 1.00 0.00 S ATOM 0 H CYS A 308 -7.968 3.339 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.263 5.943 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.242 6.569 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.759 4.915 0.099 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.226 3.798 -0.084 1.00 0.00 H new ATOM 290 N ASN A 309 -6.428 5.127 -3.426 1.00 0.00 N ATOM 291 CA ASN A 309 -5.318 5.588 -4.256 1.00 0.00 C ATOM 292 C ASN A 309 -4.277 6.340 -3.426 1.00 0.00 C ATOM 293 O ASN A 309 -4.032 7.527 -3.647 1.00 0.00 O ATOM 294 CB ASN A 309 -5.840 6.481 -5.384 1.00 0.00 C ATOM 295 CG ASN A 309 -6.018 5.721 -6.684 1.00 0.00 C ATOM 296 OD1 ASN A 309 -6.471 4.577 -6.691 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.662 6.358 -7.794 1.00 0.00 N ATOM 0 H ASN A 309 -6.529 4.113 -3.380 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.833 4.712 -4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.794 6.917 -5.087 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.147 7.307 -5.541 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.760 5.899 -8.699 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.291 7.307 -7.741 1.00 0.00 H new ATOM 304 N GLU A 310 -3.661 5.640 -2.479 1.00 0.00 N ATOM 305 CA GLU A 310 -2.639 6.236 -1.624 1.00 0.00 C ATOM 306 C GLU A 310 -1.318 5.488 -1.767 1.00 0.00 C ATOM 307 O GLU A 310 -1.275 4.388 -2.313 1.00 0.00 O ATOM 308 CB GLU A 310 -3.090 6.221 -0.164 1.00 0.00 C ATOM 309 CG GLU A 310 -2.345 7.209 0.719 1.00 0.00 C ATOM 310 CD GLU A 310 -2.326 8.612 0.143 1.00 0.00 C ATOM 311 OE1 GLU A 310 -1.474 8.885 -0.726 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.166 9.436 0.562 1.00 0.00 O ATOM 0 H GLU A 310 -3.852 4.657 -2.284 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.492 7.270 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.156 6.442 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.956 5.217 0.238 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.810 7.232 1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.320 6.864 0.858 1.00 0.00 H new ATOM 319 N MET A 311 -0.243 6.094 -1.277 1.00 0.00 N ATOM 320 CA MET A 311 1.080 5.484 -1.356 1.00 0.00 C ATOM 321 C MET A 311 1.456 4.805 -0.042 1.00 0.00 C ATOM 322 O MET A 311 1.815 5.471 0.930 1.00 0.00 O ATOM 323 CB MET A 311 2.127 6.540 -1.714 1.00 0.00 C ATOM 324 CG MET A 311 1.970 7.102 -3.117 1.00 0.00 C ATOM 325 SD MET A 311 2.015 5.823 -4.387 1.00 0.00 S ATOM 326 CE MET A 311 3.373 4.811 -3.804 1.00 0.00 C ATOM 0 H MET A 311 -0.261 7.006 -0.821 1.00 0.00 H new ATOM 0 HA MET A 311 1.052 4.724 -2.136 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.067 7.357 -0.995 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.120 6.102 -1.616 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.026 7.642 -3.184 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.764 7.824 -3.306 1.00 0.00 H new ATOM 0 HE1 MET A 311 3.710 4.156 -4.608 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.196 5.453 -3.489 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.040 4.207 -2.960 1.00 0.00 H new ATOM 336 N ASN A 312 1.371 3.477 -0.018 1.00 0.00 N ATOM 337 CA ASN A 312 1.705 2.713 1.180 1.00 0.00 C ATOM 338 C ASN A 312 2.936 1.837 0.956 1.00 0.00 C ATOM 339 O ASN A 312 3.115 1.269 -0.121 1.00 0.00 O ATOM 340 CB ASN A 312 0.523 1.840 1.598 1.00 0.00 C ATOM 341 CG ASN A 312 -0.402 2.548 2.562 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.211 2.498 3.777 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.413 3.215 2.023 1.00 0.00 N ATOM 0 H ASN A 312 1.075 2.910 -0.812 1.00 0.00 H new ATOM 0 HA ASN A 312 1.930 3.425 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 312 -0.038 1.543 0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.895 0.926 2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.071 3.714 2.621 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.532 3.229 1.010 1.00 0.00 H new ATOM 350 N PRO A 313 3.802 1.713 1.979 1.00 0.00 N ATOM 351 CA PRO A 313 5.017 0.896 1.891 1.00 0.00 C ATOM 352 C PRO A 313 4.709 -0.594 1.775 1.00 0.00 C ATOM 353 O PRO A 313 3.585 -1.026 2.033 1.00 0.00 O ATOM 354 CB PRO A 313 5.743 1.184 3.208 1.00 0.00 C ATOM 355 CG PRO A 313 4.674 1.629 4.143 1.00 0.00 C ATOM 356 CD PRO A 313 3.664 2.355 3.299 1.00 0.00 C ATOM 0 HA PRO A 313 5.602 1.139 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.251 0.295 3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.503 1.955 3.080 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.220 0.778 4.650 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.078 2.282 4.916 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.655 2.246 3.696 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.874 3.424 3.251 1.00 0.00 H new ATOM 364 N PRO A 314 5.710 -1.402 1.387 1.00 0.00 N ATOM 365 CA PRO A 314 5.546 -2.851 1.241 1.00 0.00 C ATOM 366 C PRO A 314 5.065 -3.508 2.531 1.00 0.00 C ATOM 367 O PRO A 314 4.340 -4.503 2.501 1.00 0.00 O ATOM 368 CB PRO A 314 6.953 -3.349 0.876 1.00 0.00 C ATOM 369 CG PRO A 314 7.873 -2.231 1.237 1.00 0.00 C ATOM 370 CD PRO A 314 7.079 -0.970 1.066 1.00 0.00 C ATOM 0 HA PRO A 314 4.793 -3.098 0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.203 -4.257 1.425 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.022 -3.588 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.227 -2.333 2.263 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.754 -2.228 0.595 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.422 -0.182 1.736 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.153 -0.580 0.051 1.00 0.00 H new ATOM 378 N LEU A 315 5.473 -2.942 3.663 1.00 0.00 N ATOM 379 CA LEU A 315 5.084 -3.469 4.965 1.00 0.00 C ATOM 380 C LEU A 315 4.645 -2.334 5.895 1.00 0.00 C ATOM 381 O LEU A 315 5.431 -1.433 6.189 1.00 0.00 O ATOM 382 CB LEU A 315 6.247 -4.241 5.593 1.00 0.00 C ATOM 383 CG LEU A 315 6.089 -5.762 5.588 1.00 0.00 C ATOM 384 CD1 LEU A 315 6.385 -6.325 4.207 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.999 -6.394 6.630 1.00 0.00 C ATOM 0 H LEU A 315 6.073 -2.118 3.704 1.00 0.00 H new ATOM 0 HA LEU A 315 4.243 -4.148 4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.163 -3.984 5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.371 -3.907 6.623 1.00 0.00 H new ATOM 0 HG LEU A 315 5.057 -6.003 5.841 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.267 -7.409 4.223 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.693 -5.896 3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.407 -6.075 3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.874 -7.477 6.613 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.036 -6.145 6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 315 6.740 -6.014 7.618 1.00 0.00 H new ATOM 397 N PRO A 316 3.384 -2.354 6.372 1.00 0.00 N ATOM 398 CA PRO A 316 2.403 -3.401 6.055 1.00 0.00 C ATOM 399 C PRO A 316 1.949 -3.347 4.600 1.00 0.00 C ATOM 400 O PRO A 316 2.115 -2.330 3.925 1.00 0.00 O ATOM 401 CB PRO A 316 1.223 -3.102 6.993 1.00 0.00 C ATOM 402 CG PRO A 316 1.740 -2.110 7.981 1.00 0.00 C ATOM 403 CD PRO A 316 2.813 -1.343 7.268 1.00 0.00 C ATOM 0 HA PRO A 316 2.824 -4.397 6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.374 -2.699 6.440 1.00 0.00 H new ATOM 0 HB3 PRO A 316 0.878 -4.008 7.491 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.945 -1.446 8.321 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.138 -2.609 8.865 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.407 -0.495 6.717 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.557 -0.947 7.960 1.00 0.00 H new ATOM 411 N SER A 317 1.380 -4.448 4.122 1.00 0.00 N ATOM 412 CA SER A 317 0.904 -4.530 2.744 1.00 0.00 C ATOM 413 C SER A 317 -0.549 -4.071 2.627 1.00 0.00 C ATOM 414 O SER A 317 -1.277 -4.514 1.739 1.00 0.00 O ATOM 415 CB SER A 317 1.039 -5.961 2.224 1.00 0.00 C ATOM 416 OG SER A 317 2.277 -6.531 2.614 1.00 0.00 O ATOM 0 H SER A 317 1.237 -5.297 4.668 1.00 0.00 H new ATOM 0 HA SER A 317 1.520 -3.865 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.219 -6.569 2.606 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.960 -5.965 1.137 1.00 0.00 H new ATOM 0 HG SER A 317 2.978 -5.848 2.576 1.00 0.00 H new ATOM 422 N HIS A 318 -0.966 -3.178 3.522 1.00 0.00 N ATOM 423 CA HIS A 318 -2.331 -2.662 3.502 1.00 0.00 C ATOM 424 C HIS A 318 -2.349 -1.171 3.821 1.00 0.00 C ATOM 425 O HIS A 318 -1.507 -0.676 4.569 1.00 0.00 O ATOM 426 CB HIS A 318 -3.209 -3.427 4.496 1.00 0.00 C ATOM 427 CG HIS A 318 -2.730 -3.350 5.912 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.777 -4.201 6.432 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.082 -2.522 6.922 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.565 -3.899 7.701 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.345 -2.884 8.022 1.00 0.00 N ATOM 0 H HIS A 318 -0.381 -2.799 4.266 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.733 -2.805 2.499 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.225 -3.035 4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.255 -4.474 4.195 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.808 -1.724 6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.872 -4.398 8.362 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.393 -2.440 8.939 1.00 0.00 H new ATOM 440 N CYS A 319 -3.309 -0.460 3.239 1.00 0.00 N ATOM 441 CA CYS A 319 -3.431 0.978 3.452 1.00 0.00 C ATOM 442 C CYS A 319 -3.638 1.306 4.926 1.00 0.00 C ATOM 443 O CYS A 319 -4.613 0.875 5.537 1.00 0.00 O ATOM 444 CB CYS A 319 -4.588 1.542 2.630 1.00 0.00 C ATOM 445 SG CYS A 319 -4.580 3.344 2.498 1.00 0.00 S ATOM 0 H CYS A 319 -4.014 -0.856 2.617 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.499 1.440 3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.552 1.114 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.529 1.224 3.079 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.356 3.711 1.522 1.00 0.00 H new ATOM 450 N ASN A 320 -2.718 2.079 5.489 1.00 0.00 N ATOM 451 CA ASN A 320 -2.804 2.470 6.891 1.00 0.00 C ATOM 452 C ASN A 320 -3.917 3.495 7.118 1.00 0.00 C ATOM 453 O ASN A 320 -4.222 3.843 8.259 1.00 0.00 O ATOM 454 CB ASN A 320 -1.466 3.044 7.362 1.00 0.00 C ATOM 455 CG ASN A 320 -0.419 1.969 7.576 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.697 0.925 8.168 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.794 2.218 7.097 1.00 0.00 N ATOM 0 H ASN A 320 -1.904 2.448 4.997 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.040 1.578 7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.102 3.760 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.616 3.592 8.292 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.539 1.531 7.213 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.981 3.096 6.613 1.00 0.00 H new ATOM 464 N ARG A 321 -4.518 3.979 6.032 1.00 0.00 N ATOM 465 CA ARG A 321 -5.588 4.965 6.129 1.00 0.00 C ATOM 466 C ARG A 321 -6.962 4.311 5.999 1.00 0.00 C ATOM 467 O ARG A 321 -7.741 4.290 6.953 1.00 0.00 O ATOM 468 CB ARG A 321 -5.417 6.036 5.051 1.00 0.00 C ATOM 469 CG ARG A 321 -6.006 7.385 5.433 1.00 0.00 C ATOM 470 CD ARG A 321 -7.249 7.702 4.616 1.00 0.00 C ATOM 471 NE ARG A 321 -7.442 9.141 4.450 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.219 9.681 3.515 1.00 0.00 C ATOM 473 NH1 ARG A 321 -8.876 8.908 2.659 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.340 10.999 3.434 1.00 0.00 N ATOM 0 H ARG A 321 -4.282 3.704 5.079 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.526 5.429 7.113 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.355 6.160 4.839 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.888 5.691 4.130 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -6.256 7.387 6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -5.260 8.165 5.280 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -7.169 7.231 3.636 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -8.124 7.273 5.105 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.952 9.768 5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -8.787 7.894 2.716 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -9.470 9.329 1.944 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -7.837 11.598 4.089 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -8.936 11.413 2.717 1.00 0.00 H new ATOM 488 N CYS A 322 -7.260 3.789 4.812 1.00 0.00 N ATOM 489 CA CYS A 322 -8.548 3.150 4.561 1.00 0.00 C ATOM 490 C CYS A 322 -8.517 1.656 4.894 1.00 0.00 C ATOM 491 O CYS A 322 -9.562 1.006 4.940 1.00 0.00 O ATOM 492 CB CYS A 322 -8.973 3.367 3.099 1.00 0.00 C ATOM 493 SG CYS A 322 -8.298 2.169 1.920 1.00 0.00 S ATOM 0 H CYS A 322 -6.629 3.796 4.011 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.282 3.615 5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.061 3.335 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.668 4.367 2.792 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.405 2.750 1.174 1.00 0.00 H new ATOM 498 N TRP A 323 -7.323 1.111 5.121 1.00 0.00 N ATOM 499 CA TRP A 323 -7.183 -0.307 5.443 1.00 0.00 C ATOM 500 C TRP A 323 -7.574 -1.176 4.252 1.00 0.00 C ATOM 501 O TRP A 323 -8.628 -1.812 4.251 1.00 0.00 O ATOM 502 CB TRP A 323 -8.036 -0.664 6.665 1.00 0.00 C ATOM 503 CG TRP A 323 -7.250 -1.301 7.769 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.557 -0.662 8.756 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.073 -2.704 7.998 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.960 -1.580 9.585 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.262 -2.841 9.141 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.521 -3.858 7.348 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.891 -4.085 9.645 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.152 -5.091 7.851 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.344 -5.197 8.989 1.00 0.00 C ATOM 0 H TRP A 323 -6.444 1.627 5.088 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.136 -0.500 5.678 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.514 0.240 7.043 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.833 -1.341 6.358 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.488 0.410 8.869 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.386 -1.359 10.398 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.144 -3.787 6.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.268 -4.169 10.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.493 -5.989 7.357 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.073 -6.176 9.356 1.00 0.00 H new ATOM 522 N ALA A 324 -6.718 -1.196 3.234 1.00 0.00 N ATOM 523 CA ALA A 324 -6.977 -1.987 2.037 1.00 0.00 C ATOM 524 C ALA A 324 -5.763 -2.825 1.654 1.00 0.00 C ATOM 525 O ALA A 324 -4.662 -2.301 1.489 1.00 0.00 O ATOM 526 CB ALA A 324 -7.383 -1.079 0.885 1.00 0.00 C ATOM 0 H ALA A 324 -5.842 -0.675 3.215 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.798 -2.671 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.574 -1.681 -0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.287 -0.532 1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.579 -0.372 0.678 1.00 0.00 H new ATOM 532 N LEU A 325 -5.971 -4.130 1.512 1.00 0.00 N ATOM 533 CA LEU A 325 -4.894 -5.041 1.145 1.00 0.00 C ATOM 534 C LEU A 325 -4.543 -4.902 -0.333 1.00 0.00 C ATOM 535 O LEU A 325 -5.413 -4.996 -1.199 1.00 0.00 O ATOM 536 CB LEU A 325 -5.288 -6.482 1.459 1.00 0.00 C ATOM 537 CG LEU A 325 -4.325 -7.212 2.393 1.00 0.00 C ATOM 538 CD1 LEU A 325 -2.903 -7.142 1.858 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.401 -6.628 3.797 1.00 0.00 C ATOM 0 H LEU A 325 -6.876 -4.580 1.646 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.014 -4.779 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.281 -6.484 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.359 -7.038 0.524 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.619 -8.261 2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.232 -7.668 2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -2.861 -7.608 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.595 -6.099 1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.709 -7.159 4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.133 -5.572 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.416 -6.734 4.181 1.00 0.00 H new