USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 229 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 379 CYS SG : rot 125:sc= 0.952 USER MOD Set 1.2: A 385 CYS SG : rot 112:sc= -0.346 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.431 K(o=-0.25,f=-2) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -1.28 X(o=-0.25,f=-0.22) USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 180:sc= 0 USER MOD Single : A 380 MET CE :methyl -118:sc= -1.11 (180deg=-2.73!) USER MOD Single : A 381 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 ASN : amide:sc= -2.15 K(o=-2.1,f=-0.51) USER MOD Single : A 386 TYR OH : rot 180:sc= 0 USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= -0.0483 K(o=-0.048,f=-0.95) USER MOD Single : A 394 GLN : amide:sc= -0.291 K(o=-0.29,f=-2.7!) USER MOD Single : A 395 HIS : no HD1:sc= -0.289 X(o=-0.29,f=-0.018) USER MOD Single : A 397 SER OG : rot 160:sc= -4.64! USER MOD Single : A 402 SER OG : rot 180:sc= 0.0385 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 10.734 -7.910 -2.040 1.00 0.00 N ATOM 138 CA VAL A 374 10.966 -7.559 -0.610 1.00 0.00 C ATOM 139 C VAL A 374 9.624 -7.465 0.132 1.00 0.00 C ATOM 140 O VAL A 374 8.584 -7.308 -0.482 1.00 0.00 O ATOM 141 CB VAL A 374 11.666 -6.195 -0.649 1.00 0.00 C ATOM 142 CG1 VAL A 374 11.916 -5.693 0.776 1.00 0.00 C ATOM 143 CG2 VAL A 374 13.003 -6.331 -1.380 1.00 0.00 C ATOM 0 HA VAL A 374 11.564 -8.305 -0.086 1.00 0.00 H new ATOM 0 HB VAL A 374 11.029 -5.482 -1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 374 12.413 -4.724 0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 374 10.965 -5.593 1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 374 12.548 -6.405 1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 374 13.502 -5.362 -1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 374 13.633 -7.049 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 374 12.827 -6.679 -2.398 1.00 0.00 H new ATOM 153 N LYS A 375 9.638 -7.544 1.445 1.00 0.00 N ATOM 154 CA LYS A 375 8.351 -7.441 2.209 1.00 0.00 C ATOM 155 C LYS A 375 8.054 -5.960 2.502 1.00 0.00 C ATOM 156 O LYS A 375 8.542 -5.391 3.459 1.00 0.00 O ATOM 157 CB LYS A 375 8.543 -8.243 3.503 1.00 0.00 C ATOM 158 CG LYS A 375 8.607 -9.733 3.158 1.00 0.00 C ATOM 159 CD LYS A 375 8.822 -10.551 4.432 1.00 0.00 C ATOM 160 CE LYS A 375 9.628 -11.806 4.097 1.00 0.00 C ATOM 161 NZ LYS A 375 11.046 -11.434 4.360 1.00 0.00 N ATOM 0 H LYS A 375 10.475 -7.674 2.014 1.00 0.00 H new ATOM 0 HA LYS A 375 7.505 -7.838 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 375 9.459 -7.933 4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 375 7.720 -8.050 4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 375 7.684 -10.042 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 375 9.419 -9.918 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 375 9.349 -9.954 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 375 7.861 -10.827 4.867 1.00 0.00 H new ATOM 0 HE2 LYS A 375 9.320 -12.650 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 375 9.484 -12.102 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 11.662 -12.246 4.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 11.313 -10.633 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 11.154 -11.163 5.358 1.00 0.00 H new ATOM 175 N ARG A 376 7.250 -5.345 1.665 1.00 0.00 N ATOM 176 CA ARG A 376 6.903 -3.902 1.875 1.00 0.00 C ATOM 177 C ARG A 376 6.200 -3.726 3.224 1.00 0.00 C ATOM 178 O ARG A 376 5.698 -4.680 3.793 1.00 0.00 O ATOM 179 CB ARG A 376 5.952 -3.495 0.740 1.00 0.00 C ATOM 180 CG ARG A 376 6.737 -2.772 -0.356 1.00 0.00 C ATOM 181 CD ARG A 376 5.764 -2.178 -1.383 1.00 0.00 C ATOM 182 NE ARG A 376 6.116 -2.841 -2.678 1.00 0.00 N ATOM 183 CZ ARG A 376 5.635 -4.032 -3.005 1.00 0.00 C ATOM 184 NH1 ARG A 376 4.798 -4.677 -2.225 1.00 0.00 N ATOM 185 NH2 ARG A 376 5.996 -4.584 -4.134 1.00 0.00 N ATOM 0 H ARG A 376 6.820 -5.779 0.848 1.00 0.00 H new ATOM 0 HA ARG A 376 7.801 -3.284 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 376 5.463 -4.378 0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 376 5.166 -2.846 1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 376 7.347 -1.981 0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 376 7.419 -3.466 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 376 4.729 -2.377 -1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 376 5.874 -1.096 -1.451 1.00 0.00 H new ATOM 0 HE ARG A 376 6.743 -2.364 -3.326 1.00 0.00 H new ATOM 0 HH11 ARG A 376 4.502 -4.262 -1.341 1.00 0.00 H new ATOM 0 HH12 ARG A 376 4.444 -5.592 -2.503 1.00 0.00 H new ATOM 0 HH21 ARG A 376 6.643 -4.098 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 376 5.631 -5.500 -4.393 1.00 0.00 H new ATOM 199 N THR A 377 6.135 -2.516 3.732 1.00 0.00 N ATOM 200 CA THR A 377 5.434 -2.298 5.036 1.00 0.00 C ATOM 201 C THR A 377 3.952 -2.000 4.742 1.00 0.00 C ATOM 202 O THR A 377 3.655 -1.270 3.821 1.00 0.00 O ATOM 203 CB THR A 377 6.159 -1.107 5.709 1.00 0.00 C ATOM 204 OG1 THR A 377 5.870 -1.099 7.100 1.00 0.00 O ATOM 205 CG2 THR A 377 5.722 0.232 5.092 1.00 0.00 C ATOM 0 H THR A 377 6.533 -1.680 3.304 1.00 0.00 H new ATOM 0 HA THR A 377 5.461 -3.162 5.700 1.00 0.00 H new ATOM 0 HB THR A 377 7.230 -1.227 5.549 1.00 0.00 H new ATOM 0 HG1 THR A 377 6.331 -0.346 7.525 1.00 0.00 H new ATOM 0 HG21 THR A 377 6.248 1.049 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 377 5.960 0.237 4.028 1.00 0.00 H new ATOM 0 HG23 THR A 377 4.648 0.360 5.224 1.00 0.00 H new ATOM 213 N SER A 378 3.023 -2.553 5.497 1.00 0.00 N ATOM 214 CA SER A 378 1.560 -2.274 5.208 1.00 0.00 C ATOM 215 C SER A 378 1.336 -0.758 5.139 1.00 0.00 C ATOM 216 O SER A 378 2.049 -0.004 5.778 1.00 0.00 O ATOM 217 CB SER A 378 0.745 -2.886 6.361 1.00 0.00 C ATOM 218 OG SER A 378 -0.406 -2.084 6.606 1.00 0.00 O ATOM 0 H SER A 378 3.203 -3.174 6.286 1.00 0.00 H new ATOM 0 HA SER A 378 1.253 -2.707 4.256 1.00 0.00 H new ATOM 0 HB2 SER A 378 0.446 -3.903 6.109 1.00 0.00 H new ATOM 0 HB3 SER A 378 1.357 -2.947 7.261 1.00 0.00 H new ATOM 0 HG SER A 378 -0.926 -2.474 7.339 1.00 0.00 H new ATOM 224 N CYS A 379 0.376 -0.293 4.374 1.00 0.00 N ATOM 225 CA CYS A 379 0.154 1.196 4.284 1.00 0.00 C ATOM 226 C CYS A 379 -0.653 1.719 5.488 1.00 0.00 C ATOM 227 O CYS A 379 -1.463 1.013 6.055 1.00 0.00 O ATOM 228 CB CYS A 379 -0.638 1.414 2.986 1.00 0.00 C ATOM 229 SG CYS A 379 -0.806 3.180 2.650 1.00 0.00 S ATOM 0 H CYS A 379 -0.257 -0.865 3.815 1.00 0.00 H new ATOM 0 HA CYS A 379 1.102 1.734 4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -0.131 0.925 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.624 0.957 3.071 1.00 0.00 H new ATOM 0 HG CYS A 379 -0.356 3.440 1.458 1.00 0.00 H new ATOM 234 N MET A 380 -0.436 2.964 5.877 1.00 0.00 N ATOM 235 CA MET A 380 -1.196 3.554 7.052 1.00 0.00 C ATOM 236 C MET A 380 -2.712 3.291 6.941 1.00 0.00 C ATOM 237 O MET A 380 -3.386 3.152 7.943 1.00 0.00 O ATOM 238 CB MET A 380 -0.944 5.063 7.011 1.00 0.00 C ATOM 239 CG MET A 380 0.530 5.332 7.290 1.00 0.00 C ATOM 240 SD MET A 380 0.723 7.002 7.962 1.00 0.00 S ATOM 241 CE MET A 380 0.127 7.901 6.508 1.00 0.00 C ATOM 0 H MET A 380 0.231 3.598 5.436 1.00 0.00 H new ATOM 0 HA MET A 380 -0.857 3.099 7.983 1.00 0.00 H new ATOM 0 HB2 MET A 380 -1.221 5.464 6.036 1.00 0.00 H new ATOM 0 HB3 MET A 380 -1.565 5.568 7.751 1.00 0.00 H new ATOM 0 HG2 MET A 380 0.917 4.597 7.996 1.00 0.00 H new ATOM 0 HG3 MET A 380 1.109 5.229 6.373 1.00 0.00 H new ATOM 0 HE1 MET A 380 0.925 8.533 6.119 1.00 0.00 H new ATOM 0 HE2 MET A 380 -0.179 7.190 5.741 1.00 0.00 H new ATOM 0 HE3 MET A 380 -0.724 8.522 6.788 1.00 0.00 H new ATOM 251 N TYR A 381 -3.248 3.199 5.739 1.00 0.00 N ATOM 252 CA TYR A 381 -4.705 2.915 5.597 1.00 0.00 C ATOM 253 C TYR A 381 -4.923 1.948 4.427 1.00 0.00 C ATOM 254 O TYR A 381 -5.880 2.087 3.697 1.00 0.00 O ATOM 255 CB TYR A 381 -5.390 4.246 5.271 1.00 0.00 C ATOM 256 CG TYR A 381 -4.958 5.365 6.193 1.00 0.00 C ATOM 257 CD1 TYR A 381 -3.776 6.096 5.905 1.00 0.00 C ATOM 258 CD2 TYR A 381 -5.768 5.730 7.305 1.00 0.00 C ATOM 259 CE1 TYR A 381 -3.399 7.187 6.727 1.00 0.00 C ATOM 260 CE2 TYR A 381 -5.387 6.825 8.127 1.00 0.00 C ATOM 261 CZ TYR A 381 -4.205 7.551 7.838 1.00 0.00 C ATOM 262 OH TYR A 381 -3.835 8.612 8.639 1.00 0.00 O ATOM 0 H TYR A 381 -2.738 3.308 4.863 1.00 0.00 H new ATOM 0 HA TYR A 381 -5.106 2.471 6.508 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -5.166 4.523 4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 381 -6.471 4.120 5.340 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -3.164 5.821 5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -6.669 5.177 7.523 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.499 7.742 6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -5.999 7.104 8.972 1.00 0.00 H new ATOM 0 HH TYR A 381 -4.496 8.728 9.353 1.00 0.00 H new ATOM 272 N GLY A 382 -4.028 0.996 4.211 1.00 0.00 N ATOM 273 CA GLY A 382 -4.161 0.039 3.055 1.00 0.00 C ATOM 274 C GLY A 382 -5.615 -0.379 2.774 1.00 0.00 C ATOM 275 O GLY A 382 -6.027 -0.434 1.630 1.00 0.00 O ATOM 0 H GLY A 382 -3.205 0.843 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -3.744 0.501 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -3.567 -0.852 3.260 1.00 0.00 H new ATOM 279 N ALA A 383 -6.397 -0.666 3.790 1.00 0.00 N ATOM 280 CA ALA A 383 -7.825 -1.069 3.521 1.00 0.00 C ATOM 281 C ALA A 383 -8.576 0.059 2.784 1.00 0.00 C ATOM 282 O ALA A 383 -9.483 -0.205 2.015 1.00 0.00 O ATOM 283 CB ALA A 383 -8.475 -1.341 4.885 1.00 0.00 C ATOM 0 H ALA A 383 -6.122 -0.641 4.772 1.00 0.00 H new ATOM 0 HA ALA A 383 -7.865 -1.954 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 383 -9.514 -1.637 4.740 1.00 0.00 H new ATOM 0 HB2 ALA A 383 -7.936 -2.142 5.391 1.00 0.00 H new ATOM 0 HB3 ALA A 383 -8.437 -0.437 5.493 1.00 0.00 H new ATOM 289 N ASN A 384 -8.214 1.309 3.007 1.00 0.00 N ATOM 290 CA ASN A 384 -8.921 2.433 2.316 1.00 0.00 C ATOM 291 C ASN A 384 -7.913 3.462 1.754 1.00 0.00 C ATOM 292 O ASN A 384 -8.243 4.623 1.618 1.00 0.00 O ATOM 293 CB ASN A 384 -9.781 3.102 3.402 1.00 0.00 C ATOM 294 CG ASN A 384 -10.622 2.053 4.150 1.00 0.00 C ATOM 295 OD1 ASN A 384 -11.797 1.902 3.883 1.00 0.00 O ATOM 296 ND2 ASN A 384 -10.067 1.319 5.089 1.00 0.00 N ATOM 0 H ASN A 384 -7.462 1.592 3.636 1.00 0.00 H new ATOM 0 HA ASN A 384 -9.512 2.068 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 384 -9.139 3.631 4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 384 -10.437 3.845 2.948 1.00 0.00 H new ATOM 0 HD21 ASN A 384 -10.623 0.626 5.590 1.00 0.00 H new ATOM 0 HD22 ASN A 384 -9.080 1.443 5.316 1.00 0.00 H new ATOM 303 N CYS A 385 -6.687 3.066 1.450 1.00 0.00 N ATOM 304 CA CYS A 385 -5.669 4.061 0.921 1.00 0.00 C ATOM 305 C CYS A 385 -6.247 4.910 -0.236 1.00 0.00 C ATOM 306 O CYS A 385 -6.171 4.517 -1.384 1.00 0.00 O ATOM 307 CB CYS A 385 -4.487 3.222 0.400 1.00 0.00 C ATOM 308 SG CYS A 385 -3.103 4.310 -0.026 1.00 0.00 S ATOM 0 H CYS A 385 -6.347 2.109 1.543 1.00 0.00 H new ATOM 0 HA CYS A 385 -5.374 4.755 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -4.177 2.504 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -4.794 2.649 -0.475 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.120 4.106 0.800 1.00 0.00 H new ATOM 313 N TYR A 386 -6.818 6.068 0.053 1.00 0.00 N ATOM 314 CA TYR A 386 -7.386 6.919 -1.053 1.00 0.00 C ATOM 315 C TYR A 386 -6.247 7.481 -1.931 1.00 0.00 C ATOM 316 O TYR A 386 -6.376 7.554 -3.138 1.00 0.00 O ATOM 317 CB TYR A 386 -8.204 8.056 -0.378 1.00 0.00 C ATOM 318 CG TYR A 386 -7.291 9.125 0.198 1.00 0.00 C ATOM 319 CD1 TYR A 386 -6.836 10.179 -0.636 1.00 0.00 C ATOM 320 CD2 TYR A 386 -6.888 9.072 1.561 1.00 0.00 C ATOM 321 CE1 TYR A 386 -5.978 11.179 -0.113 1.00 0.00 C ATOM 322 CE2 TYR A 386 -6.022 10.076 2.093 1.00 0.00 C ATOM 323 CZ TYR A 386 -5.569 11.129 1.248 1.00 0.00 C ATOM 324 OH TYR A 386 -4.738 12.109 1.745 1.00 0.00 O ATOM 0 H TYR A 386 -6.913 6.454 0.992 1.00 0.00 H new ATOM 0 HA TYR A 386 -8.032 6.337 -1.711 1.00 0.00 H new ATOM 0 HB2 TYR A 386 -8.878 8.505 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 386 -8.825 7.639 0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 386 -7.144 10.219 -1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 386 -7.238 8.271 2.195 1.00 0.00 H new ATOM 0 HE1 TYR A 386 -5.634 11.981 -0.750 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -5.713 10.037 3.127 1.00 0.00 H new ATOM 0 HH TYR A 386 -4.552 11.932 2.691 1.00 0.00 H new ATOM 334 N ARG A 387 -5.135 7.876 -1.336 1.00 0.00 N ATOM 335 CA ARG A 387 -4.004 8.424 -2.170 1.00 0.00 C ATOM 336 C ARG A 387 -3.443 7.312 -3.067 1.00 0.00 C ATOM 337 O ARG A 387 -3.474 6.150 -2.706 1.00 0.00 O ATOM 338 CB ARG A 387 -2.924 8.951 -1.203 1.00 0.00 C ATOM 339 CG ARG A 387 -2.384 7.819 -0.314 1.00 0.00 C ATOM 340 CD ARG A 387 -2.170 8.345 1.113 1.00 0.00 C ATOM 341 NE ARG A 387 -0.773 7.945 1.476 1.00 0.00 N ATOM 342 CZ ARG A 387 0.275 8.625 1.036 1.00 0.00 C ATOM 343 NH1 ARG A 387 0.136 9.658 0.238 1.00 0.00 N ATOM 344 NH2 ARG A 387 1.479 8.262 1.399 1.00 0.00 N ATOM 0 H ARG A 387 -4.964 7.844 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 387 -4.346 9.233 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 387 -2.106 9.394 -1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -3.343 9.741 -0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -3.085 6.984 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -1.445 7.441 -0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -2.293 9.427 1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -2.895 7.914 1.804 1.00 0.00 H new ATOM 0 HE ARG A 387 -0.626 7.132 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -0.795 9.953 -0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 387 0.959 10.165 -0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 387 1.605 7.460 2.017 1.00 0.00 H new ATOM 0 HH22 ARG A 387 2.291 8.781 1.064 1.00 0.00 H new ATOM 358 N LYS A 388 -2.952 7.648 -4.242 1.00 0.00 N ATOM 359 CA LYS A 388 -2.419 6.593 -5.157 1.00 0.00 C ATOM 360 C LYS A 388 -1.287 7.150 -6.038 1.00 0.00 C ATOM 361 O LYS A 388 -1.529 7.656 -7.118 1.00 0.00 O ATOM 362 CB LYS A 388 -3.623 6.181 -6.019 1.00 0.00 C ATOM 363 CG LYS A 388 -4.213 7.410 -6.741 1.00 0.00 C ATOM 364 CD LYS A 388 -5.604 7.731 -6.189 1.00 0.00 C ATOM 365 CE LYS A 388 -6.355 8.614 -7.189 1.00 0.00 C ATOM 366 NZ LYS A 388 -6.065 10.013 -6.767 1.00 0.00 N ATOM 0 H LYS A 388 -2.900 8.601 -4.601 1.00 0.00 H new ATOM 0 HA LYS A 388 -1.994 5.752 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 388 -3.316 5.434 -6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 388 -4.386 5.718 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 388 -3.555 8.269 -6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 388 -4.275 7.217 -7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 388 -6.159 6.810 -6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 388 -5.518 8.241 -5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 388 -6.015 8.432 -8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 388 -7.426 8.410 -7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 -6.547 10.676 -7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 -6.406 10.160 -5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 -5.039 10.181 -6.803 1.00 0.00 H new ATOM 380 N ASN A 389 -0.048 7.058 -5.602 1.00 0.00 N ATOM 381 CA ASN A 389 1.071 7.589 -6.447 1.00 0.00 C ATOM 382 C ASN A 389 1.764 6.441 -7.194 1.00 0.00 C ATOM 383 O ASN A 389 1.533 5.287 -6.896 1.00 0.00 O ATOM 384 CB ASN A 389 2.055 8.261 -5.479 1.00 0.00 C ATOM 385 CG ASN A 389 1.819 9.776 -5.466 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.736 10.231 -5.776 1.00 0.00 O ATOM 387 ND2 ASN A 389 2.790 10.584 -5.118 1.00 0.00 N ATOM 0 H ASN A 389 0.232 6.645 -4.712 1.00 0.00 H new ATOM 0 HA ASN A 389 0.705 8.292 -7.195 1.00 0.00 H new ATOM 0 HB2 ASN A 389 1.926 7.855 -4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 389 3.080 8.046 -5.781 1.00 0.00 H new ATOM 0 HD21 ASN A 389 2.636 11.592 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 389 3.700 10.205 -4.857 1.00 0.00 H new ATOM 394 N PRO A 390 2.604 6.792 -8.142 1.00 0.00 N ATOM 395 CA PRO A 390 3.338 5.760 -8.918 1.00 0.00 C ATOM 396 C PRO A 390 4.495 5.162 -8.084 1.00 0.00 C ATOM 397 O PRO A 390 4.886 4.038 -8.296 1.00 0.00 O ATOM 398 CB PRO A 390 3.882 6.531 -10.117 1.00 0.00 C ATOM 399 CG PRO A 390 3.982 7.953 -9.661 1.00 0.00 C ATOM 400 CD PRO A 390 2.954 8.155 -8.578 1.00 0.00 C ATOM 0 HA PRO A 390 2.707 4.919 -9.203 1.00 0.00 H new ATOM 0 HB2 PRO A 390 4.855 6.147 -10.423 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.219 6.440 -10.977 1.00 0.00 H new ATOM 0 HG2 PRO A 390 4.983 8.165 -9.284 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.803 8.635 -10.492 1.00 0.00 H new ATOM 0 HD2 PRO A 390 3.356 8.744 -7.754 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.081 8.688 -8.954 1.00 0.00 H new ATOM 408 N VAL A 391 5.031 5.902 -7.129 1.00 0.00 N ATOM 409 CA VAL A 391 6.136 5.367 -6.263 1.00 0.00 C ATOM 410 C VAL A 391 5.613 4.926 -4.868 1.00 0.00 C ATOM 411 O VAL A 391 6.278 4.182 -4.172 1.00 0.00 O ATOM 412 CB VAL A 391 7.143 6.513 -6.124 1.00 0.00 C ATOM 413 CG1 VAL A 391 8.313 6.076 -5.235 1.00 0.00 C ATOM 414 CG2 VAL A 391 7.678 6.898 -7.505 1.00 0.00 C ATOM 0 H VAL A 391 4.746 6.858 -6.915 1.00 0.00 H new ATOM 0 HA VAL A 391 6.585 4.479 -6.709 1.00 0.00 H new ATOM 0 HB VAL A 391 6.644 7.370 -5.671 1.00 0.00 H new ATOM 0 HG11 VAL A 391 9.025 6.896 -5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 391 7.939 5.806 -4.248 1.00 0.00 H new ATOM 0 HG13 VAL A 391 8.809 5.215 -5.683 1.00 0.00 H new ATOM 0 HG21 VAL A 391 8.394 7.713 -7.403 1.00 0.00 H new ATOM 0 HG22 VAL A 391 8.170 6.037 -7.958 1.00 0.00 H new ATOM 0 HG23 VAL A 391 6.851 7.218 -8.139 1.00 0.00 H new ATOM 424 N HIS A 392 4.453 5.392 -4.436 1.00 0.00 N ATOM 425 CA HIS A 392 3.932 5.009 -3.072 1.00 0.00 C ATOM 426 C HIS A 392 3.682 3.493 -3.005 1.00 0.00 C ATOM 427 O HIS A 392 4.003 2.858 -2.017 1.00 0.00 O ATOM 428 CB HIS A 392 2.625 5.816 -2.898 1.00 0.00 C ATOM 429 CG HIS A 392 1.828 5.337 -1.715 1.00 0.00 C ATOM 430 ND1 HIS A 392 1.956 5.901 -0.456 1.00 0.00 N ATOM 431 CD2 HIS A 392 0.860 4.376 -1.603 1.00 0.00 C ATOM 432 CE1 HIS A 392 1.076 5.284 0.351 1.00 0.00 C ATOM 433 NE2 HIS A 392 0.382 4.347 -0.301 1.00 0.00 N ATOM 0 H HIS A 392 3.848 6.018 -4.967 1.00 0.00 H new ATOM 0 HA HIS A 392 4.640 5.233 -2.274 1.00 0.00 H new ATOM 0 HB2 HIS A 392 2.864 6.872 -2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 392 2.022 5.731 -3.802 1.00 0.00 H new ATOM 0 HD1 HIS A 392 2.599 6.647 -0.191 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.520 3.738 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 392 0.946 5.517 1.398 1.00 0.00 H new ATOM 441 N PHE A 393 3.150 2.899 -4.053 1.00 0.00 N ATOM 442 CA PHE A 393 2.930 1.405 -4.026 1.00 0.00 C ATOM 443 C PHE A 393 4.271 0.703 -3.745 1.00 0.00 C ATOM 444 O PHE A 393 4.309 -0.329 -3.104 1.00 0.00 O ATOM 445 CB PHE A 393 2.411 1.000 -5.417 1.00 0.00 C ATOM 446 CG PHE A 393 0.928 1.268 -5.514 1.00 0.00 C ATOM 447 CD1 PHE A 393 0.000 0.375 -4.913 1.00 0.00 C ATOM 448 CD2 PHE A 393 0.461 2.413 -6.214 1.00 0.00 C ATOM 449 CE1 PHE A 393 -1.395 0.627 -5.013 1.00 0.00 C ATOM 450 CE2 PHE A 393 -0.934 2.666 -6.312 1.00 0.00 C ATOM 451 CZ PHE A 393 -1.862 1.774 -5.712 1.00 0.00 C ATOM 0 H PHE A 393 2.863 3.370 -4.911 1.00 0.00 H new ATOM 0 HA PHE A 393 2.218 1.122 -3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 393 2.941 1.559 -6.189 1.00 0.00 H new ATOM 0 HB3 PHE A 393 2.610 -0.057 -5.595 1.00 0.00 H new ATOM 0 HD1 PHE A 393 0.355 -0.495 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 393 1.166 3.091 -6.672 1.00 0.00 H new ATOM 0 HE1 PHE A 393 -2.100 -0.053 -4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 393 -1.289 3.537 -6.843 1.00 0.00 H new ATOM 0 HZ PHE A 393 -2.922 1.967 -5.787 1.00 0.00 H new ATOM 461 N GLN A 394 5.368 1.253 -4.237 1.00 0.00 N ATOM 462 CA GLN A 394 6.696 0.583 -3.995 1.00 0.00 C ATOM 463 C GLN A 394 7.145 0.753 -2.535 1.00 0.00 C ATOM 464 O GLN A 394 7.828 -0.100 -2.001 1.00 0.00 O ATOM 465 CB GLN A 394 7.713 1.240 -4.941 1.00 0.00 C ATOM 466 CG GLN A 394 7.484 0.743 -6.373 1.00 0.00 C ATOM 467 CD GLN A 394 6.746 1.821 -7.167 1.00 0.00 C ATOM 468 OE1 GLN A 394 7.367 2.698 -7.733 1.00 0.00 O ATOM 469 NE2 GLN A 394 5.440 1.792 -7.249 1.00 0.00 N ATOM 0 H GLN A 394 5.401 2.115 -4.782 1.00 0.00 H new ATOM 0 HA GLN A 394 6.617 -0.488 -4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 394 7.612 2.325 -4.902 1.00 0.00 H new ATOM 0 HB3 GLN A 394 8.728 1.002 -4.621 1.00 0.00 H new ATOM 0 HG2 GLN A 394 8.438 0.513 -6.848 1.00 0.00 H new ATOM 0 HG3 GLN A 394 6.903 -0.179 -6.362 1.00 0.00 H new ATOM 0 HE21 GLN A 394 4.915 1.057 -6.775 1.00 0.00 H new ATOM 0 HE22 GLN A 394 4.947 2.505 -7.787 1.00 0.00 H new ATOM 478 N HIS A 395 6.792 1.846 -1.886 1.00 0.00 N ATOM 479 CA HIS A 395 7.239 2.039 -0.459 1.00 0.00 C ATOM 480 C HIS A 395 6.255 1.399 0.539 1.00 0.00 C ATOM 481 O HIS A 395 6.661 0.958 1.599 1.00 0.00 O ATOM 482 CB HIS A 395 7.288 3.554 -0.233 1.00 0.00 C ATOM 483 CG HIS A 395 8.476 4.139 -0.946 1.00 0.00 C ATOM 484 ND1 HIS A 395 9.009 5.368 -0.597 1.00 0.00 N ATOM 485 CD2 HIS A 395 9.240 3.679 -1.990 1.00 0.00 C ATOM 486 CE1 HIS A 395 10.049 5.606 -1.418 1.00 0.00 C ATOM 487 NE2 HIS A 395 10.233 4.608 -2.286 1.00 0.00 N ATOM 0 H HIS A 395 6.224 2.600 -2.273 1.00 0.00 H new ATOM 0 HA HIS A 395 8.206 1.562 -0.297 1.00 0.00 H new ATOM 0 HB2 HIS A 395 6.370 4.015 -0.598 1.00 0.00 H new ATOM 0 HB3 HIS A 395 7.350 3.770 0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 395 9.093 2.740 -2.503 1.00 0.00 H new ATOM 0 HE1 HIS A 395 10.660 6.496 -1.379 1.00 0.00 H new ATOM 0 HE2 HIS A 395 10.948 4.541 -3.010 1.00 0.00 H new ATOM 496 N PHE A 396 4.972 1.359 0.237 1.00 0.00 N ATOM 497 CA PHE A 396 3.996 0.762 1.207 1.00 0.00 C ATOM 498 C PHE A 396 3.231 -0.413 0.576 1.00 0.00 C ATOM 499 O PHE A 396 2.896 -0.385 -0.593 1.00 0.00 O ATOM 500 CB PHE A 396 3.025 1.897 1.539 1.00 0.00 C ATOM 501 CG PHE A 396 3.770 3.040 2.190 1.00 0.00 C ATOM 502 CD1 PHE A 396 4.448 3.995 1.387 1.00 0.00 C ATOM 503 CD2 PHE A 396 3.786 3.161 3.606 1.00 0.00 C ATOM 504 CE1 PHE A 396 5.143 5.074 1.999 1.00 0.00 C ATOM 505 CE2 PHE A 396 4.482 4.238 4.218 1.00 0.00 C ATOM 506 CZ PHE A 396 5.160 5.195 3.414 1.00 0.00 C ATOM 0 H PHE A 396 4.565 1.710 -0.630 1.00 0.00 H new ATOM 0 HA PHE A 396 4.501 0.368 2.089 1.00 0.00 H new ATOM 0 HB2 PHE A 396 2.533 2.243 0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 396 2.243 1.534 2.206 1.00 0.00 H new ATOM 0 HD1 PHE A 396 4.436 3.902 0.311 1.00 0.00 H new ATOM 0 HD2 PHE A 396 3.270 2.435 4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 396 5.658 5.801 1.388 1.00 0.00 H new ATOM 0 HE2 PHE A 396 4.496 4.330 5.294 1.00 0.00 H new ATOM 0 HZ PHE A 396 5.688 6.014 3.879 1.00 0.00 H new ATOM 516 N SER A 397 2.933 -1.438 1.352 1.00 0.00 N ATOM 517 CA SER A 397 2.170 -2.598 0.801 1.00 0.00 C ATOM 518 C SER A 397 0.669 -2.336 0.950 1.00 0.00 C ATOM 519 O SER A 397 0.266 -1.358 1.551 1.00 0.00 O ATOM 520 CB SER A 397 2.591 -3.843 1.605 1.00 0.00 C ATOM 521 OG SER A 397 3.543 -3.477 2.595 1.00 0.00 O ATOM 0 H SER A 397 3.187 -1.515 2.337 1.00 0.00 H new ATOM 0 HA SER A 397 2.380 -2.748 -0.258 1.00 0.00 H new ATOM 0 HB2 SER A 397 1.718 -4.295 2.076 1.00 0.00 H new ATOM 0 HB3 SER A 397 3.017 -4.592 0.937 1.00 0.00 H new ATOM 0 HG SER A 397 3.570 -4.164 3.293 1.00 0.00 H new ATOM 527 N HIS A 398 -0.161 -3.187 0.393 1.00 0.00 N ATOM 528 CA HIS A 398 -1.632 -2.968 0.493 1.00 0.00 C ATOM 529 C HIS A 398 -2.351 -4.318 0.606 1.00 0.00 C ATOM 530 O HIS A 398 -1.823 -5.320 0.169 1.00 0.00 O ATOM 531 CB HIS A 398 -2.004 -2.253 -0.811 1.00 0.00 C ATOM 532 CG HIS A 398 -1.446 -0.852 -0.793 1.00 0.00 C ATOM 533 ND1 HIS A 398 -0.371 -0.470 -1.583 1.00 0.00 N ATOM 534 CD2 HIS A 398 -1.800 0.265 -0.079 1.00 0.00 C ATOM 535 CE1 HIS A 398 -0.118 0.829 -1.323 1.00 0.00 C ATOM 536 NE2 HIS A 398 -0.963 1.325 -0.411 1.00 0.00 N ATOM 0 H HIS A 398 0.120 -4.020 -0.124 1.00 0.00 H new ATOM 0 HA HIS A 398 -1.918 -2.386 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 398 -1.608 -2.803 -1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 398 -3.088 -2.223 -0.925 1.00 0.00 H new ATOM 0 HD2 HIS A 398 -2.609 0.314 0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.670 1.399 -1.793 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.988 2.275 -0.040 1.00 0.00 H new ATOM 544 N PRO A 399 -3.539 -4.320 1.176 1.00 0.00 N ATOM 545 CA PRO A 399 -4.297 -5.591 1.309 1.00 0.00 C ATOM 546 C PRO A 399 -4.565 -6.167 -0.092 1.00 0.00 C ATOM 547 O PRO A 399 -4.894 -5.436 -1.008 1.00 0.00 O ATOM 548 CB PRO A 399 -5.580 -5.169 2.036 1.00 0.00 C ATOM 549 CG PRO A 399 -5.705 -3.709 1.754 1.00 0.00 C ATOM 550 CD PRO A 399 -4.294 -3.183 1.722 1.00 0.00 C ATOM 0 HA PRO A 399 -3.777 -6.377 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 399 -6.445 -5.720 1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 399 -5.512 -5.362 3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -6.210 -3.535 0.804 1.00 0.00 H new ATOM 0 HG3 PRO A 399 -6.293 -3.209 2.524 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -4.206 -2.298 1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 399 -3.943 -2.903 2.715 1.00 0.00 H new ATOM 558 N GLY A 400 -4.393 -7.458 -0.277 1.00 0.00 N ATOM 559 CA GLY A 400 -4.601 -8.051 -1.630 1.00 0.00 C ATOM 560 C GLY A 400 -3.239 -8.364 -2.308 1.00 0.00 C ATOM 561 O GLY A 400 -3.216 -8.921 -3.389 1.00 0.00 O ATOM 0 H GLY A 400 -4.119 -8.119 0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 400 -5.189 -8.965 -1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 400 -5.172 -7.361 -2.251 1.00 0.00 H new ATOM 565 N ASP A 401 -2.106 -8.048 -1.685 1.00 0.00 N ATOM 566 CA ASP A 401 -0.797 -8.377 -2.310 1.00 0.00 C ATOM 567 C ASP A 401 -0.060 -9.375 -1.418 1.00 0.00 C ATOM 568 O ASP A 401 -0.253 -9.389 -0.216 1.00 0.00 O ATOM 569 CB ASP A 401 -0.025 -7.063 -2.394 1.00 0.00 C ATOM 570 CG ASP A 401 0.904 -7.101 -3.610 1.00 0.00 C ATOM 571 OD1 ASP A 401 1.644 -8.063 -3.735 1.00 0.00 O ATOM 572 OD2 ASP A 401 0.857 -6.170 -4.397 1.00 0.00 O ATOM 0 H ASP A 401 -2.050 -7.581 -0.780 1.00 0.00 H new ATOM 0 HA ASP A 401 -0.909 -8.824 -3.298 1.00 0.00 H new ATOM 0 HB2 ASP A 401 -0.718 -6.225 -2.477 1.00 0.00 H new ATOM 0 HB3 ASP A 401 0.554 -6.909 -1.484 1.00 0.00 H new ATOM 577 N SER A 402 0.773 -10.217 -1.982 1.00 0.00 N ATOM 578 CA SER A 402 1.502 -11.214 -1.126 1.00 0.00 C ATOM 579 C SER A 402 2.337 -10.514 -0.040 1.00 0.00 C ATOM 580 O SER A 402 2.596 -11.094 1.000 1.00 0.00 O ATOM 581 CB SER A 402 2.422 -12.015 -2.056 1.00 0.00 C ATOM 582 OG SER A 402 2.931 -11.162 -3.072 1.00 0.00 O ATOM 0 H SER A 402 0.979 -10.260 -2.980 1.00 0.00 H new ATOM 0 HA SER A 402 0.788 -11.861 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.243 -12.449 -1.486 1.00 0.00 H new ATOM 0 HB3 SER A 402 1.872 -12.843 -2.504 1.00 0.00 H new ATOM 0 HG SER A 402 3.520 -11.674 -3.665 1.00 0.00 H new ATOM 588 N ASP A 403 2.796 -9.296 -0.266 1.00 0.00 N ATOM 589 CA ASP A 403 3.649 -8.625 0.774 1.00 0.00 C ATOM 590 C ASP A 403 2.834 -7.842 1.819 1.00 0.00 C ATOM 591 O ASP A 403 3.426 -7.241 2.694 1.00 0.00 O ATOM 592 CB ASP A 403 4.558 -7.658 0.003 1.00 0.00 C ATOM 593 CG ASP A 403 5.466 -8.455 -0.933 1.00 0.00 C ATOM 594 OD1 ASP A 403 6.323 -9.163 -0.432 1.00 0.00 O ATOM 595 OD2 ASP A 403 5.286 -8.349 -2.136 1.00 0.00 O ATOM 0 H ASP A 403 2.620 -8.749 -1.109 1.00 0.00 H new ATOM 0 HA ASP A 403 4.199 -9.380 1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 403 3.955 -6.953 -0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 403 5.158 -7.072 0.699 1.00 0.00 H new ATOM 600 N TYR A 404 1.506 -7.794 1.739 1.00 0.00 N ATOM 601 CA TYR A 404 0.714 -6.987 2.758 1.00 0.00 C ATOM 602 C TYR A 404 1.237 -7.208 4.195 1.00 0.00 C ATOM 603 O TYR A 404 1.265 -8.319 4.687 1.00 0.00 O ATOM 604 CB TYR A 404 -0.752 -7.444 2.662 1.00 0.00 C ATOM 605 CG TYR A 404 -1.620 -6.532 3.508 1.00 0.00 C ATOM 606 CD1 TYR A 404 -1.488 -5.117 3.402 1.00 0.00 C ATOM 607 CD2 TYR A 404 -2.564 -7.088 4.415 1.00 0.00 C ATOM 608 CE1 TYR A 404 -2.296 -4.264 4.202 1.00 0.00 C ATOM 609 CE2 TYR A 404 -3.374 -6.232 5.213 1.00 0.00 C ATOM 610 CZ TYR A 404 -3.239 -4.822 5.107 1.00 0.00 C ATOM 611 OH TYR A 404 -4.023 -3.995 5.885 1.00 0.00 O ATOM 0 H TYR A 404 0.947 -8.267 1.029 1.00 0.00 H new ATOM 0 HA TYR A 404 0.817 -5.924 2.541 1.00 0.00 H new ATOM 0 HB2 TYR A 404 -1.084 -7.421 1.624 1.00 0.00 H new ATOM 0 HB3 TYR A 404 -0.846 -8.475 3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.773 -4.692 2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 404 -2.666 -8.160 4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -2.193 -3.192 4.122 1.00 0.00 H new ATOM 0 HE2 TYR A 404 -4.092 -6.655 5.900 1.00 0.00 H new ATOM 0 HH TYR A 404 -4.614 -4.538 6.447 1.00 0.00 H new