USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 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 117:sc= 0.52 USER MOD Set 1.2: A 385 CYS SG : rot 109:sc= 0.227 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -4.34 X(o=-4.2,f=-3.9) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.603 K(o=-4.2,f=-4.9) 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 -164:sc=-0.00323 (180deg=-0.47) USER MOD Single : A 381 TYR OH : rot 180:sc= -0.153 USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=0) 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 K(o=0,f=-0.58) USER MOD Single : A 394 GLN : amide:sc= -1.62 K(o=-1.6,f=-2.1!) USER MOD Single : A 395 HIS : no HD1:sc= -0.819 K(o=-0.82,f=-0.19) USER MOD Single : A 397 SER OG : rot 140:sc=-0.00101 USER MOD Single : A 402 SER OG : rot 180:sc= 0 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -4.431 5.865 -11.411 1.00 0.00 N ATOM 138 CA VAL A 374 -5.561 6.120 -10.473 1.00 0.00 C ATOM 139 C VAL A 374 -5.024 6.406 -9.057 1.00 0.00 C ATOM 140 O VAL A 374 -3.894 6.085 -8.744 1.00 0.00 O ATOM 141 CB VAL A 374 -6.387 4.827 -10.499 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.570 4.939 -9.535 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.918 4.589 -11.917 1.00 0.00 C ATOM 0 HA VAL A 374 -6.156 6.987 -10.758 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.751 3.995 -10.195 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.149 4.016 -9.561 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.200 5.107 -8.523 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -8.204 5.774 -9.833 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.505 3.671 -11.936 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.547 5.428 -12.216 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -6.080 4.499 -12.609 1.00 0.00 H new ATOM 153 N LYS A 375 -5.828 6.999 -8.200 1.00 0.00 N ATOM 154 CA LYS A 375 -5.352 7.290 -6.800 1.00 0.00 C ATOM 155 C LYS A 375 -5.656 6.086 -5.896 1.00 0.00 C ATOM 156 O LYS A 375 -6.736 5.975 -5.345 1.00 0.00 O ATOM 157 CB LYS A 375 -6.121 8.533 -6.315 1.00 0.00 C ATOM 158 CG LYS A 375 -5.179 9.745 -6.265 1.00 0.00 C ATOM 159 CD LYS A 375 -5.842 10.943 -6.950 1.00 0.00 C ATOM 160 CE LYS A 375 -5.537 10.902 -8.448 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.514 12.328 -8.873 1.00 0.00 N ATOM 0 H LYS A 375 -6.783 7.292 -8.404 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.277 7.470 -6.773 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.956 8.738 -6.984 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.542 8.348 -5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.942 9.991 -5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.237 9.506 -6.759 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -6.919 10.920 -6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.474 11.873 -6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -4.581 10.416 -8.643 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -6.297 10.340 -8.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.310 12.383 -9.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -6.439 12.763 -8.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -4.776 12.836 -8.344 1.00 0.00 H new ATOM 175 N ARG A 376 -4.714 5.180 -5.746 1.00 0.00 N ATOM 176 CA ARG A 376 -4.958 3.978 -4.877 1.00 0.00 C ATOM 177 C ARG A 376 -5.361 4.404 -3.462 1.00 0.00 C ATOM 178 O ARG A 376 -4.985 5.460 -2.989 1.00 0.00 O ATOM 179 CB ARG A 376 -3.648 3.184 -4.826 1.00 0.00 C ATOM 180 CG ARG A 376 -3.650 2.128 -5.929 1.00 0.00 C ATOM 181 CD ARG A 376 -2.379 1.274 -5.822 1.00 0.00 C ATOM 182 NE ARG A 376 -1.889 1.093 -7.237 1.00 0.00 N ATOM 183 CZ ARG A 376 -0.596 1.100 -7.531 1.00 0.00 C ATOM 184 NH1 ARG A 376 0.327 1.154 -6.597 1.00 0.00 N ATOM 185 NH2 ARG A 376 -0.220 1.016 -8.783 1.00 0.00 N ATOM 0 H ARG A 376 -3.794 5.219 -6.184 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.770 3.375 -5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.798 3.855 -4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.537 2.708 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.534 1.496 -5.841 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.697 2.608 -6.907 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -1.626 1.767 -5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.592 0.312 -5.355 1.00 0.00 H new ATOM 0 HE ARG A 376 -2.569 0.962 -7.986 1.00 0.00 H new ATOM 0 HH11 ARG A 376 0.056 1.192 -5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 376 1.314 1.158 -6.855 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -0.920 0.946 -9.522 1.00 0.00 H new ATOM 0 HH22 ARG A 376 0.772 1.021 -9.019 1.00 0.00 H new ATOM 199 N THR A 377 -6.111 3.573 -2.778 1.00 0.00 N ATOM 200 CA THR A 377 -6.525 3.914 -1.378 1.00 0.00 C ATOM 201 C THR A 377 -5.369 3.539 -0.435 1.00 0.00 C ATOM 202 O THR A 377 -4.813 2.464 -0.547 1.00 0.00 O ATOM 203 CB THR A 377 -7.795 3.069 -1.118 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.910 3.719 -1.709 1.00 0.00 O ATOM 205 CG2 THR A 377 -8.058 2.892 0.384 1.00 0.00 C ATOM 0 H THR A 377 -6.453 2.677 -3.126 1.00 0.00 H new ATOM 0 HA THR A 377 -6.740 4.971 -1.219 1.00 0.00 H new ATOM 0 HB THR A 377 -7.644 2.082 -1.556 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.719 3.189 -1.551 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.958 2.294 0.528 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.209 2.387 0.845 1.00 0.00 H new ATOM 0 HG23 THR A 377 -8.194 3.869 0.847 1.00 0.00 H new ATOM 213 N SER A 378 -4.992 4.409 0.484 1.00 0.00 N ATOM 214 CA SER A 378 -3.848 4.070 1.418 1.00 0.00 C ATOM 215 C SER A 378 -4.078 2.690 2.058 1.00 0.00 C ATOM 216 O SER A 378 -5.204 2.249 2.182 1.00 0.00 O ATOM 217 CB SER A 378 -3.822 5.158 2.501 1.00 0.00 C ATOM 218 OG SER A 378 -5.090 5.210 3.147 1.00 0.00 O ATOM 0 H SER A 378 -5.416 5.325 0.629 1.00 0.00 H new ATOM 0 HA SER A 378 -2.901 4.032 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.039 4.944 3.229 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.588 6.125 2.056 1.00 0.00 H new ATOM 0 HG SER A 378 -5.076 5.903 3.840 1.00 0.00 H new ATOM 224 N CYS A 379 -3.031 2.001 2.454 1.00 0.00 N ATOM 225 CA CYS A 379 -3.227 0.639 3.076 1.00 0.00 C ATOM 226 C CYS A 379 -3.680 0.766 4.539 1.00 0.00 C ATOM 227 O CYS A 379 -3.417 1.760 5.192 1.00 0.00 O ATOM 228 CB CYS A 379 -1.862 -0.060 3.010 1.00 0.00 C ATOM 229 SG CYS A 379 -2.081 -1.848 3.152 1.00 0.00 S ATOM 0 H CYS A 379 -2.063 2.312 2.378 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.997 0.077 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.365 0.181 2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.219 0.302 3.813 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.671 -2.423 2.061 1.00 0.00 H new ATOM 234 N MET A 380 -4.349 -0.242 5.069 1.00 0.00 N ATOM 235 CA MET A 380 -4.799 -0.168 6.509 1.00 0.00 C ATOM 236 C MET A 380 -3.582 -0.014 7.441 1.00 0.00 C ATOM 237 O MET A 380 -3.684 0.597 8.490 1.00 0.00 O ATOM 238 CB MET A 380 -5.526 -1.487 6.816 1.00 0.00 C ATOM 239 CG MET A 380 -6.744 -1.629 5.903 1.00 0.00 C ATOM 240 SD MET A 380 -7.946 -2.745 6.669 1.00 0.00 S ATOM 241 CE MET A 380 -6.923 -4.237 6.627 1.00 0.00 C ATOM 0 H MET A 380 -4.600 -1.100 4.577 1.00 0.00 H new ATOM 0 HA MET A 380 -5.453 0.690 6.667 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.849 -2.329 6.669 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.838 -1.507 7.860 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.197 -0.653 5.729 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.440 -2.017 4.931 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.551 -5.113 6.787 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.432 -4.314 5.657 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.169 -4.183 7.412 1.00 0.00 H new ATOM 251 N TYR A 381 -2.430 -0.543 7.070 1.00 0.00 N ATOM 252 CA TYR A 381 -1.227 -0.390 7.953 1.00 0.00 C ATOM 253 C TYR A 381 -0.528 0.955 7.689 1.00 0.00 C ATOM 254 O TYR A 381 0.156 1.471 8.556 1.00 0.00 O ATOM 255 CB TYR A 381 -0.292 -1.559 7.621 1.00 0.00 C ATOM 256 CG TYR A 381 -0.745 -2.786 8.374 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.768 -3.613 7.836 1.00 0.00 C ATOM 258 CD2 TYR A 381 -0.155 -3.108 9.625 1.00 0.00 C ATOM 259 CE1 TYR A 381 -2.197 -4.766 8.549 1.00 0.00 C ATOM 260 CE2 TYR A 381 -0.585 -4.259 10.338 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.606 -5.088 9.801 1.00 0.00 C ATOM 262 OH TYR A 381 -2.024 -6.205 10.495 1.00 0.00 O ATOM 0 H TYR A 381 -2.276 -1.065 6.207 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.510 -0.401 9.006 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.299 -1.753 6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.733 -1.309 7.893 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -2.219 -3.366 6.886 1.00 0.00 H new ATOM 0 HD2 TYR A 381 0.621 -2.478 10.034 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.972 -5.397 8.139 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -0.135 -4.504 11.289 1.00 0.00 H new ATOM 0 HH TYR A 381 -1.517 -6.280 11.330 1.00 0.00 H new ATOM 272 N GLY A 382 -0.690 1.544 6.516 1.00 0.00 N ATOM 273 CA GLY A 382 -0.031 2.852 6.242 1.00 0.00 C ATOM 274 C GLY A 382 1.487 2.666 6.192 1.00 0.00 C ATOM 275 O GLY A 382 2.050 2.456 5.139 1.00 0.00 O ATOM 0 H GLY A 382 -1.248 1.170 5.749 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.388 3.259 5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.293 3.572 7.018 1.00 0.00 H new ATOM 279 N ALA A 383 2.156 2.735 7.321 1.00 0.00 N ATOM 280 CA ALA A 383 3.641 2.559 7.311 1.00 0.00 C ATOM 281 C ALA A 383 4.073 1.192 7.879 1.00 0.00 C ATOM 282 O ALA A 383 5.252 0.885 7.875 1.00 0.00 O ATOM 283 CB ALA A 383 4.191 3.690 8.183 1.00 0.00 C ATOM 0 H ALA A 383 1.742 2.904 8.238 1.00 0.00 H new ATOM 0 HA ALA A 383 4.023 2.591 6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.278 3.624 8.222 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.901 4.651 7.758 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.786 3.602 9.191 1.00 0.00 H new ATOM 289 N ASN A 384 3.168 0.371 8.386 1.00 0.00 N ATOM 290 CA ASN A 384 3.607 -0.943 8.953 1.00 0.00 C ATOM 291 C ASN A 384 3.115 -2.150 8.122 1.00 0.00 C ATOM 292 O ASN A 384 3.124 -3.259 8.620 1.00 0.00 O ATOM 293 CB ASN A 384 3.004 -0.983 10.359 1.00 0.00 C ATOM 294 CG ASN A 384 3.842 -0.107 11.298 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.838 -0.553 11.829 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.485 1.134 11.529 1.00 0.00 N ATOM 0 H ASN A 384 2.166 0.555 8.428 1.00 0.00 H new ATOM 0 HA ASN A 384 4.694 -1.020 8.950 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.974 -0.628 10.335 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.979 -2.009 10.727 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.043 1.718 12.152 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.649 1.515 11.086 1.00 0.00 H new ATOM 303 N CYS A 385 2.676 -1.969 6.876 1.00 0.00 N ATOM 304 CA CYS A 385 2.187 -3.159 6.059 1.00 0.00 C ATOM 305 C CYS A 385 3.182 -4.334 6.166 1.00 0.00 C ATOM 306 O CYS A 385 4.382 -4.137 6.126 1.00 0.00 O ATOM 307 CB CYS A 385 2.087 -2.675 4.596 1.00 0.00 C ATOM 308 SG CYS A 385 1.149 -3.874 3.608 1.00 0.00 S ATOM 0 H CYS A 385 2.635 -1.069 6.398 1.00 0.00 H new ATOM 0 HA CYS A 385 1.224 -3.515 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.600 -1.701 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.085 -2.548 4.177 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.014 -3.376 3.310 1.00 0.00 H new ATOM 313 N TYR A 386 2.694 -5.547 6.327 1.00 0.00 N ATOM 314 CA TYR A 386 3.626 -6.714 6.467 1.00 0.00 C ATOM 315 C TYR A 386 3.474 -7.735 5.315 1.00 0.00 C ATOM 316 O TYR A 386 4.459 -8.287 4.859 1.00 0.00 O ATOM 317 CB TYR A 386 3.285 -7.344 7.831 1.00 0.00 C ATOM 318 CG TYR A 386 1.903 -7.970 7.813 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.732 -9.292 7.322 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.780 -7.238 8.287 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.440 -9.882 7.301 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.513 -7.829 8.266 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.684 -9.150 7.773 1.00 0.00 C ATOM 324 OH TYR A 386 -1.940 -9.722 7.750 1.00 0.00 O ATOM 0 H TYR A 386 1.701 -5.776 6.367 1.00 0.00 H new ATOM 0 HA TYR A 386 4.666 -6.392 6.415 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.028 -8.102 8.081 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.332 -6.582 8.609 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.585 -9.849 6.964 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.909 -6.234 8.663 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.311 -10.887 6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.366 -7.273 8.625 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.595 -9.087 8.109 1.00 0.00 H new ATOM 334 N ARG A 387 2.269 -8.012 4.847 1.00 0.00 N ATOM 335 CA ARG A 387 2.110 -9.025 3.734 1.00 0.00 C ATOM 336 C ARG A 387 3.039 -8.690 2.552 1.00 0.00 C ATOM 337 O ARG A 387 3.523 -7.579 2.437 1.00 0.00 O ATOM 338 CB ARG A 387 0.640 -8.969 3.288 1.00 0.00 C ATOM 339 CG ARG A 387 0.285 -7.550 2.841 1.00 0.00 C ATOM 340 CD ARG A 387 -0.958 -7.596 1.948 1.00 0.00 C ATOM 341 NE ARG A 387 -2.112 -7.658 2.897 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.454 -6.611 3.633 1.00 0.00 C ATOM 343 NH1 ARG A 387 -1.787 -5.480 3.567 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.476 -6.697 4.445 1.00 0.00 N ATOM 0 H ARG A 387 1.402 -7.590 5.179 1.00 0.00 H new ATOM 0 HA ARG A 387 2.378 -10.023 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.472 -9.670 2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -0.010 -9.275 4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.099 -6.919 3.710 1.00 0.00 H new ATOM 0 HG3 ARG A 387 1.120 -7.108 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.019 -6.715 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.940 -8.465 1.291 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.646 -8.523 2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -0.987 -5.395 2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.069 -4.687 4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.005 -7.567 4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -3.744 -5.894 5.014 1.00 0.00 H new ATOM 358 N LYS A 388 3.297 -9.643 1.677 1.00 0.00 N ATOM 359 CA LYS A 388 4.200 -9.366 0.518 1.00 0.00 C ATOM 360 C LYS A 388 3.526 -9.781 -0.801 1.00 0.00 C ATOM 361 O LYS A 388 4.075 -10.554 -1.564 1.00 0.00 O ATOM 362 CB LYS A 388 5.460 -10.202 0.772 1.00 0.00 C ATOM 363 CG LYS A 388 5.099 -11.691 0.866 1.00 0.00 C ATOM 364 CD LYS A 388 6.120 -12.522 0.085 1.00 0.00 C ATOM 365 CE LYS A 388 5.579 -13.938 -0.115 1.00 0.00 C ATOM 366 NZ LYS A 388 6.692 -14.686 -0.762 1.00 0.00 N ATOM 0 H LYS A 388 2.922 -10.591 1.720 1.00 0.00 H new ATOM 0 HA LYS A 388 4.434 -8.305 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.178 -10.045 -0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.940 -9.878 1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.082 -12.005 1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 388 4.099 -11.858 0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.320 -12.058 -0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.066 -12.556 0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 388 5.298 -14.392 0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 388 4.688 -13.935 -0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 6.397 -15.669 -0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 6.933 -14.235 -1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 7.525 -14.677 -0.139 1.00 0.00 H new ATOM 380 N ASN A 389 2.345 -9.269 -1.079 1.00 0.00 N ATOM 381 CA ASN A 389 1.659 -9.640 -2.357 1.00 0.00 C ATOM 382 C ASN A 389 1.807 -8.505 -3.380 1.00 0.00 C ATOM 383 O ASN A 389 1.714 -7.347 -3.021 1.00 0.00 O ATOM 384 CB ASN A 389 0.182 -9.841 -1.998 1.00 0.00 C ATOM 385 CG ASN A 389 -0.028 -11.258 -1.448 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.612 -11.648 -0.493 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.908 -12.054 -2.009 1.00 0.00 N ATOM 0 H ASN A 389 1.834 -8.618 -0.482 1.00 0.00 H new ATOM 0 HA ASN A 389 2.088 -10.539 -2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.126 -9.103 -1.257 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.441 -9.686 -2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -1.051 -12.995 -1.642 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.449 -11.732 -2.812 1.00 0.00 H new ATOM 394 N PRO A 390 2.023 -8.859 -4.632 1.00 0.00 N ATOM 395 CA PRO A 390 2.163 -7.821 -5.677 1.00 0.00 C ATOM 396 C PRO A 390 0.793 -7.172 -5.969 1.00 0.00 C ATOM 397 O PRO A 390 0.575 -6.037 -5.603 1.00 0.00 O ATOM 398 CB PRO A 390 2.752 -8.579 -6.871 1.00 0.00 C ATOM 399 CG PRO A 390 2.396 -10.023 -6.660 1.00 0.00 C ATOM 400 CD PRO A 390 2.150 -10.222 -5.183 1.00 0.00 C ATOM 0 HA PRO A 390 2.805 -6.987 -5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.340 -8.209 -7.810 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.833 -8.447 -6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.508 -10.286 -7.235 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.202 -10.670 -7.004 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.246 -10.805 -5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.973 -10.762 -4.715 1.00 0.00 H new ATOM 408 N VAL A 391 -0.122 -7.858 -6.638 1.00 0.00 N ATOM 409 CA VAL A 391 -1.484 -7.258 -6.962 1.00 0.00 C ATOM 410 C VAL A 391 -2.063 -6.422 -5.782 1.00 0.00 C ATOM 411 O VAL A 391 -2.785 -5.469 -6.010 1.00 0.00 O ATOM 412 CB VAL A 391 -2.407 -8.449 -7.303 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.859 -7.980 -7.475 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.936 -9.090 -8.613 1.00 0.00 C ATOM 0 H VAL A 391 0.012 -8.811 -6.976 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.401 -6.560 -7.795 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.362 -9.169 -6.486 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.491 -8.835 -7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.205 -7.521 -6.549 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.913 -7.251 -8.284 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.583 -9.932 -8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.978 -8.353 -9.415 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.911 -9.442 -8.498 1.00 0.00 H new ATOM 424 N HIS A 392 -1.720 -6.722 -4.541 1.00 0.00 N ATOM 425 CA HIS A 392 -2.227 -5.879 -3.392 1.00 0.00 C ATOM 426 C HIS A 392 -1.646 -4.452 -3.534 1.00 0.00 C ATOM 427 O HIS A 392 -2.325 -3.475 -3.279 1.00 0.00 O ATOM 428 CB HIS A 392 -1.702 -6.580 -2.111 1.00 0.00 C ATOM 429 CG HIS A 392 -1.722 -5.660 -0.912 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.802 -5.592 -0.046 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.785 -4.790 -0.413 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.488 -4.714 0.925 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.268 -4.195 0.750 1.00 0.00 N ATOM 0 H HIS A 392 -1.120 -7.503 -4.275 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.313 -5.789 -3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.312 -7.459 -1.903 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.684 -6.931 -2.281 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.675 -6.112 -0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.181 -4.596 -0.855 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.142 -4.460 1.746 1.00 0.00 H new ATOM 441 N PHE A 393 -0.402 -4.328 -3.967 1.00 0.00 N ATOM 442 CA PHE A 393 0.191 -2.955 -4.154 1.00 0.00 C ATOM 443 C PHE A 393 -0.645 -2.167 -5.177 1.00 0.00 C ATOM 444 O PHE A 393 -0.741 -0.957 -5.097 1.00 0.00 O ATOM 445 CB PHE A 393 1.621 -3.150 -4.684 1.00 0.00 C ATOM 446 CG PHE A 393 2.596 -3.137 -3.529 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.088 -1.900 -3.033 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.023 -4.360 -2.943 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.008 -1.885 -1.950 1.00 0.00 C ATOM 450 CE2 PHE A 393 3.944 -4.345 -1.860 1.00 0.00 C ATOM 451 CZ PHE A 393 4.438 -3.107 -1.365 1.00 0.00 C ATOM 0 H PHE A 393 0.217 -5.106 -4.195 1.00 0.00 H new ATOM 0 HA PHE A 393 0.198 -2.399 -3.217 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.694 -4.094 -5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.869 -2.358 -5.391 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.763 -0.972 -3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 393 2.648 -5.300 -3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.381 -0.945 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.268 -5.273 -1.414 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.140 -3.095 -0.544 1.00 0.00 H new ATOM 461 N GLN A 394 -1.252 -2.839 -6.138 1.00 0.00 N ATOM 462 CA GLN A 394 -2.080 -2.098 -7.154 1.00 0.00 C ATOM 463 C GLN A 394 -3.443 -1.694 -6.561 1.00 0.00 C ATOM 464 O GLN A 394 -4.034 -0.722 -6.993 1.00 0.00 O ATOM 465 CB GLN A 394 -2.277 -3.052 -8.343 1.00 0.00 C ATOM 466 CG GLN A 394 -0.988 -3.114 -9.173 1.00 0.00 C ATOM 467 CD GLN A 394 -0.196 -4.371 -8.795 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.369 -5.410 -9.400 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.682 -4.325 -7.823 1.00 0.00 N ATOM 0 H GLN A 394 -1.211 -3.851 -6.261 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.580 -1.180 -7.463 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.538 -4.047 -7.984 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.105 -2.709 -8.964 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.228 -3.129 -10.236 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.385 -2.224 -8.994 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.831 -3.455 -7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.216 -5.159 -7.578 1.00 0.00 H new ATOM 478 N HIS A 395 -3.950 -2.414 -5.577 1.00 0.00 N ATOM 479 CA HIS A 395 -5.274 -2.031 -4.981 1.00 0.00 C ATOM 480 C HIS A 395 -5.073 -1.090 -3.781 1.00 0.00 C ATOM 481 O HIS A 395 -5.843 -0.169 -3.582 1.00 0.00 O ATOM 482 CB HIS A 395 -5.916 -3.340 -4.511 1.00 0.00 C ATOM 483 CG HIS A 395 -6.279 -4.186 -5.701 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.286 -5.137 -5.648 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.778 -4.242 -6.980 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.359 -5.720 -6.858 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.462 -5.212 -7.707 1.00 0.00 N ATOM 0 H HIS A 395 -3.509 -3.238 -5.168 1.00 0.00 H new ATOM 0 HA HIS A 395 -5.897 -1.508 -5.706 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.226 -3.882 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.806 -3.127 -3.919 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -4.976 -3.627 -7.362 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.058 -6.503 -7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.311 -5.478 -8.680 1.00 0.00 H new ATOM 496 N PHE A 396 -4.053 -1.312 -2.975 1.00 0.00 N ATOM 497 CA PHE A 396 -3.830 -0.424 -1.790 1.00 0.00 C ATOM 498 C PHE A 396 -2.539 0.387 -1.962 1.00 0.00 C ATOM 499 O PHE A 396 -1.536 -0.127 -2.424 1.00 0.00 O ATOM 500 CB PHE A 396 -3.708 -1.367 -0.591 1.00 0.00 C ATOM 501 CG PHE A 396 -4.978 -2.170 -0.446 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.176 -3.330 -1.241 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.973 -1.766 0.484 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.370 -4.087 -1.108 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.168 -2.524 0.618 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.366 -3.684 -0.177 1.00 0.00 C ATOM 0 H PHE A 396 -3.373 -2.064 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.642 0.292 -1.664 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.857 -2.035 -0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.522 -0.794 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.418 -3.636 -1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.822 -0.884 1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.521 -4.968 -1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.925 -2.218 1.324 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.274 -4.260 -0.074 1.00 0.00 H new ATOM 516 N SER A 397 -2.555 1.654 -1.604 1.00 0.00 N ATOM 517 CA SER A 397 -1.326 2.491 -1.764 1.00 0.00 C ATOM 518 C SER A 397 -0.469 2.468 -0.492 1.00 0.00 C ATOM 519 O SER A 397 -0.891 1.999 0.549 1.00 0.00 O ATOM 520 CB SER A 397 -1.802 3.921 -2.050 1.00 0.00 C ATOM 521 OG SER A 397 -0.874 4.559 -2.918 1.00 0.00 O ATOM 0 H SER A 397 -3.362 2.138 -1.211 1.00 0.00 H new ATOM 0 HA SER A 397 -0.707 2.105 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.792 3.903 -2.506 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.891 4.480 -1.119 1.00 0.00 H new ATOM 0 HG SER A 397 -1.360 5.097 -3.578 1.00 0.00 H new ATOM 527 N HIS A 398 0.742 2.970 -0.584 1.00 0.00 N ATOM 528 CA HIS A 398 1.650 2.983 0.594 1.00 0.00 C ATOM 529 C HIS A 398 2.450 4.293 0.615 1.00 0.00 C ATOM 530 O HIS A 398 2.577 4.945 -0.400 1.00 0.00 O ATOM 531 CB HIS A 398 2.583 1.783 0.398 1.00 0.00 C ATOM 532 CG HIS A 398 1.782 0.504 0.402 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.422 -0.148 -0.770 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.274 -0.259 1.425 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.728 -1.251 -0.426 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.609 -1.366 0.902 1.00 0.00 N ATOM 0 H HIS A 398 1.137 3.373 -1.434 1.00 0.00 H new ATOM 0 HA HIS A 398 1.109 2.919 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.123 1.881 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.329 1.758 1.192 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.643 0.153 -1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.375 -0.035 2.477 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.318 -1.955 -1.135 1.00 0.00 H new ATOM 544 N PRO A 399 2.974 4.647 1.770 1.00 0.00 N ATOM 545 CA PRO A 399 3.769 5.899 1.884 1.00 0.00 C ATOM 546 C PRO A 399 4.991 5.789 0.965 1.00 0.00 C ATOM 547 O PRO A 399 5.573 4.725 0.836 1.00 0.00 O ATOM 548 CB PRO A 399 4.146 5.949 3.366 1.00 0.00 C ATOM 549 CG PRO A 399 4.069 4.528 3.810 1.00 0.00 C ATOM 550 CD PRO A 399 2.915 3.934 3.051 1.00 0.00 C ATOM 0 HA PRO A 399 3.245 6.806 1.583 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.146 6.357 3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.460 6.581 3.931 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.996 3.998 3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.908 4.461 4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 399 3.026 2.857 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.966 4.097 3.562 1.00 0.00 H new ATOM 558 N GLY A 400 5.356 6.852 0.285 1.00 0.00 N ATOM 559 CA GLY A 400 6.498 6.762 -0.665 1.00 0.00 C ATOM 560 C GLY A 400 5.966 6.548 -2.103 1.00 0.00 C ATOM 561 O GLY A 400 6.738 6.520 -3.043 1.00 0.00 O ATOM 0 H GLY A 400 4.913 7.768 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.094 7.674 -0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.154 5.938 -0.383 1.00 0.00 H new ATOM 565 N ASP A 401 4.655 6.424 -2.299 1.00 0.00 N ATOM 566 CA ASP A 401 4.120 6.247 -3.675 1.00 0.00 C ATOM 567 C ASP A 401 3.428 7.547 -4.090 1.00 0.00 C ATOM 568 O ASP A 401 2.836 8.222 -3.265 1.00 0.00 O ATOM 569 CB ASP A 401 3.110 5.102 -3.589 1.00 0.00 C ATOM 570 CG ASP A 401 3.854 3.766 -3.592 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.509 3.478 -4.581 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.756 3.055 -2.607 1.00 0.00 O ATOM 0 H ASP A 401 3.953 6.440 -1.560 1.00 0.00 H new ATOM 0 HA ASP A 401 4.895 6.020 -4.407 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.513 5.196 -2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.419 5.148 -4.431 1.00 0.00 H new ATOM 577 N SER A 402 3.505 7.921 -5.346 1.00 0.00 N ATOM 578 CA SER A 402 2.851 9.207 -5.776 1.00 0.00 C ATOM 579 C SER A 402 1.358 9.239 -5.409 1.00 0.00 C ATOM 580 O SER A 402 0.787 10.308 -5.295 1.00 0.00 O ATOM 581 CB SER A 402 3.017 9.301 -7.298 1.00 0.00 C ATOM 582 OG SER A 402 2.933 10.662 -7.695 1.00 0.00 O ATOM 0 H SER A 402 3.983 7.404 -6.084 1.00 0.00 H new ATOM 0 HA SER A 402 3.318 10.049 -5.266 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.977 8.881 -7.597 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.244 8.716 -7.797 1.00 0.00 H new ATOM 0 HG SER A 402 3.040 10.726 -8.667 1.00 0.00 H new ATOM 588 N ASP A 403 0.697 8.103 -5.248 1.00 0.00 N ATOM 589 CA ASP A 403 -0.766 8.152 -4.922 1.00 0.00 C ATOM 590 C ASP A 403 -1.068 7.817 -3.447 1.00 0.00 C ATOM 591 O ASP A 403 -2.223 7.670 -3.101 1.00 0.00 O ATOM 592 CB ASP A 403 -1.431 7.113 -5.838 1.00 0.00 C ATOM 593 CG ASP A 403 -1.095 7.412 -7.302 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.688 8.327 -7.851 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.249 6.723 -7.847 1.00 0.00 O ATOM 0 H ASP A 403 1.101 7.170 -5.327 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.144 9.162 -5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -1.088 6.112 -5.575 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.511 7.128 -5.694 1.00 0.00 H new ATOM 600 N TYR A 404 -0.075 7.670 -2.569 1.00 0.00 N ATOM 601 CA TYR A 404 -0.390 7.324 -1.120 1.00 0.00 C ATOM 602 C TYR A 404 -1.538 8.201 -0.583 1.00 0.00 C ATOM 603 O TYR A 404 -1.441 9.412 -0.562 1.00 0.00 O ATOM 604 CB TYR A 404 0.890 7.593 -0.306 1.00 0.00 C ATOM 605 CG TYR A 404 0.670 7.218 1.147 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.104 5.958 1.487 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.028 8.133 2.175 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.104 5.615 2.851 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.821 7.791 3.539 1.00 0.00 C ATOM 610 CZ TYR A 404 0.254 6.531 3.877 1.00 0.00 C ATOM 611 OH TYR A 404 0.053 6.199 5.202 1.00 0.00 O ATOM 0 H TYR A 404 0.916 7.772 -2.787 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.704 6.283 -1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.720 7.018 -0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.164 8.645 -0.381 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.168 5.261 0.708 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.458 9.090 1.919 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.534 4.658 3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.094 8.487 4.318 1.00 0.00 H new ATOM 0 HH TYR A 404 0.353 6.937 5.773 1.00 0.00 H new