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 120:sc= 0.641 USER MOD Set 1.2: A 385 CYS SG : rot 108:sc= 0.275 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -3.23 X(o=-3.7,f=-3.6) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -1.4 K(o=-3.7,f=-6.2!) USER MOD Set 2.1: A 381 TYR OH : rot 180:sc= -0.623 USER MOD Set 2.2: A 386 TYR OH : rot 180:sc= 0 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 119:sc= 0.997 USER MOD Single : A 380 MET CE :methyl -161:sc= -0.0406 (180deg=-0.987) USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=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=-1.1) USER MOD Single : A 394 GLN : amide:sc= -1.85 K(o=-1.9,f=-2.4!) USER MOD Single : A 395 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-1.5) USER MOD Single : A 397 SER OG : rot -164:sc= -3.47! 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 -4.142 6.248 -10.961 1.00 0.00 N ATOM 138 CA VAL A 374 -5.258 6.709 -10.092 1.00 0.00 C ATOM 139 C VAL A 374 -4.779 6.859 -8.639 1.00 0.00 C ATOM 140 O VAL A 374 -3.778 6.284 -8.255 1.00 0.00 O ATOM 141 CB VAL A 374 -6.320 5.608 -10.207 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.764 4.270 -9.691 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.553 6.008 -9.391 1.00 0.00 C ATOM 0 HA VAL A 374 -5.645 7.683 -10.392 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.596 5.487 -11.254 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.530 3.499 -9.779 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -4.893 3.986 -10.282 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.474 4.375 -8.645 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.310 5.228 -9.470 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.272 6.136 -8.346 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.956 6.945 -9.776 1.00 0.00 H new ATOM 153 N LYS A 375 -5.489 7.612 -7.827 1.00 0.00 N ATOM 154 CA LYS A 375 -5.061 7.772 -6.391 1.00 0.00 C ATOM 155 C LYS A 375 -5.601 6.592 -5.566 1.00 0.00 C ATOM 156 O LYS A 375 -6.681 6.659 -5.009 1.00 0.00 O ATOM 157 CB LYS A 375 -5.661 9.095 -5.894 1.00 0.00 C ATOM 158 CG LYS A 375 -4.609 9.868 -5.095 1.00 0.00 C ATOM 159 CD LYS A 375 -3.619 10.525 -6.059 1.00 0.00 C ATOM 160 CE LYS A 375 -2.988 11.747 -5.391 1.00 0.00 C ATOM 161 NZ LYS A 375 -1.745 11.236 -4.747 1.00 0.00 N ATOM 0 H LYS A 375 -6.335 8.117 -8.089 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.975 7.785 -6.293 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.001 9.692 -6.740 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.534 8.899 -5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.090 10.627 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.082 9.194 -4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -2.845 9.812 -6.343 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -4.130 10.822 -6.975 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -2.763 12.524 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -3.662 12.186 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -1.256 12.018 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -1.991 10.503 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -1.120 10.830 -5.472 1.00 0.00 H new ATOM 175 N ARG A 376 -4.852 5.513 -5.486 1.00 0.00 N ATOM 176 CA ARG A 376 -5.330 4.335 -4.695 1.00 0.00 C ATOM 177 C ARG A 376 -5.512 4.720 -3.230 1.00 0.00 C ATOM 178 O ARG A 376 -4.841 5.598 -2.720 1.00 0.00 O ATOM 179 CB ARG A 376 -4.285 3.216 -4.836 1.00 0.00 C ATOM 180 CG ARG A 376 -4.794 2.159 -5.814 1.00 0.00 C ATOM 181 CD ARG A 376 -6.004 1.441 -5.205 1.00 0.00 C ATOM 182 NE ARG A 376 -6.618 0.671 -6.330 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.333 1.267 -7.271 1.00 0.00 C ATOM 184 NH1 ARG A 376 -7.519 2.565 -7.272 1.00 0.00 N ATOM 185 NH2 ARG A 376 -7.865 0.552 -8.226 1.00 0.00 N ATOM 0 H ARG A 376 -3.941 5.400 -5.930 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.295 3.993 -5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.341 3.629 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.090 2.763 -3.864 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.072 2.626 -6.759 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.004 1.441 -6.034 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.700 0.778 -4.395 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.713 2.154 -4.784 1.00 0.00 H new ATOM 0 HE ARG A 376 -6.482 -0.339 -6.373 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.108 3.140 -6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -8.074 3.000 -8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -7.728 -0.459 -8.243 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -8.417 1.004 -8.955 1.00 0.00 H new ATOM 199 N THR A 377 -6.407 4.048 -2.543 1.00 0.00 N ATOM 200 CA THR A 377 -6.620 4.363 -1.098 1.00 0.00 C ATOM 201 C THR A 377 -5.410 3.809 -0.339 1.00 0.00 C ATOM 202 O THR A 377 -4.901 2.768 -0.693 1.00 0.00 O ATOM 203 CB THR A 377 -7.946 3.665 -0.709 1.00 0.00 C ATOM 204 OG1 THR A 377 -9.036 4.479 -1.125 1.00 0.00 O ATOM 205 CG2 THR A 377 -8.039 3.441 0.808 1.00 0.00 C ATOM 0 H THR A 377 -6.993 3.302 -2.918 1.00 0.00 H new ATOM 0 HA THR A 377 -6.699 5.426 -0.869 1.00 0.00 H new ATOM 0 HB THR A 377 -7.979 2.693 -1.201 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.880 4.043 -0.884 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.982 2.949 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.210 2.813 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 377 -7.991 4.401 1.321 1.00 0.00 H new ATOM 213 N SER A 378 -4.944 4.478 0.690 1.00 0.00 N ATOM 214 CA SER A 378 -3.745 3.938 1.432 1.00 0.00 C ATOM 215 C SER A 378 -4.048 2.520 1.939 1.00 0.00 C ATOM 216 O SER A 378 -5.184 2.084 1.919 1.00 0.00 O ATOM 217 CB SER A 378 -3.470 4.874 2.613 1.00 0.00 C ATOM 218 OG SER A 378 -2.175 4.595 3.135 1.00 0.00 O ATOM 0 H SER A 378 -5.327 5.354 1.046 1.00 0.00 H new ATOM 0 HA SER A 378 -2.874 3.889 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.530 5.914 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.225 4.736 3.387 1.00 0.00 H new ATOM 0 HG SER A 378 -1.611 5.392 3.053 1.00 0.00 H new ATOM 224 N CYS A 379 -3.055 1.802 2.409 1.00 0.00 N ATOM 225 CA CYS A 379 -3.313 0.412 2.938 1.00 0.00 C ATOM 226 C CYS A 379 -3.797 0.490 4.396 1.00 0.00 C ATOM 227 O CYS A 379 -3.548 1.466 5.078 1.00 0.00 O ATOM 228 CB CYS A 379 -1.958 -0.313 2.858 1.00 0.00 C ATOM 229 SG CYS A 379 -2.160 -2.071 3.226 1.00 0.00 S ATOM 0 H CYS A 379 -2.083 2.110 2.452 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.082 -0.110 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.531 -0.190 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.257 0.134 3.563 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.767 -2.776 2.207 1.00 0.00 H new ATOM 234 N MET A 380 -4.480 -0.531 4.890 1.00 0.00 N ATOM 235 CA MET A 380 -4.960 -0.488 6.324 1.00 0.00 C ATOM 236 C MET A 380 -3.776 -0.260 7.283 1.00 0.00 C ATOM 237 O MET A 380 -3.934 0.355 8.323 1.00 0.00 O ATOM 238 CB MET A 380 -5.612 -1.852 6.612 1.00 0.00 C ATOM 239 CG MET A 380 -6.851 -2.022 5.730 1.00 0.00 C ATOM 240 SD MET A 380 -7.924 -3.297 6.435 1.00 0.00 S ATOM 241 CE MET A 380 -6.720 -4.646 6.401 1.00 0.00 C ATOM 0 H MET A 380 -4.722 -1.377 4.374 1.00 0.00 H new ATOM 0 HA MET A 380 -5.666 0.329 6.471 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.901 -2.655 6.418 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.889 -1.920 7.664 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.390 -1.078 5.657 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.555 -2.300 4.718 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.241 -5.601 6.471 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.156 -4.607 5.469 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.036 -4.544 7.243 1.00 0.00 H new ATOM 251 N TYR A 381 -2.591 -0.737 6.946 1.00 0.00 N ATOM 252 CA TYR A 381 -1.413 -0.521 7.854 1.00 0.00 C ATOM 253 C TYR A 381 -0.790 0.871 7.631 1.00 0.00 C ATOM 254 O TYR A 381 -0.116 1.384 8.505 1.00 0.00 O ATOM 255 CB TYR A 381 -0.400 -1.626 7.523 1.00 0.00 C ATOM 256 CG TYR A 381 -1.045 -2.968 7.770 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.218 -3.439 9.098 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.494 -3.751 6.673 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.840 -4.695 9.331 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.119 -5.005 6.905 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.292 -5.477 8.234 1.00 0.00 C ATOM 262 OH TYR A 381 -2.907 -6.692 8.459 1.00 0.00 O ATOM 0 H TYR A 381 -2.393 -1.259 6.092 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.717 -0.564 8.900 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.081 -1.546 6.484 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.492 -1.517 8.140 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.877 -2.843 9.931 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.360 -3.393 5.663 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.969 -5.055 10.341 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.463 -5.600 6.072 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.155 -7.097 7.602 1.00 0.00 H new ATOM 272 N GLY A 382 -1.001 1.497 6.484 1.00 0.00 N ATOM 273 CA GLY A 382 -0.410 2.848 6.259 1.00 0.00 C ATOM 274 C GLY A 382 1.119 2.738 6.204 1.00 0.00 C ATOM 275 O GLY A 382 1.686 2.498 5.160 1.00 0.00 O ATOM 0 H GLY A 382 -1.552 1.127 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.788 3.271 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.707 3.524 7.060 1.00 0.00 H new ATOM 279 N ALA A 383 1.786 2.901 7.325 1.00 0.00 N ATOM 280 CA ALA A 383 3.280 2.798 7.327 1.00 0.00 C ATOM 281 C ALA A 383 3.774 1.471 7.941 1.00 0.00 C ATOM 282 O ALA A 383 4.970 1.256 8.028 1.00 0.00 O ATOM 283 CB ALA A 383 3.765 3.984 8.168 1.00 0.00 C ATOM 0 H ALA A 383 1.363 3.099 8.231 1.00 0.00 H new ATOM 0 HA ALA A 383 3.669 2.817 6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.854 3.975 8.215 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.429 4.915 7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.357 3.906 9.176 1.00 0.00 H new ATOM 289 N ASN A 384 2.898 0.579 8.377 1.00 0.00 N ATOM 290 CA ASN A 384 3.389 -0.699 8.980 1.00 0.00 C ATOM 291 C ASN A 384 2.945 -1.935 8.173 1.00 0.00 C ATOM 292 O ASN A 384 2.907 -3.026 8.713 1.00 0.00 O ATOM 293 CB ASN A 384 2.773 -0.727 10.380 1.00 0.00 C ATOM 294 CG ASN A 384 3.310 0.454 11.198 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.391 0.379 11.750 1.00 0.00 O ATOM 296 ND2 ASN A 384 2.603 1.553 11.303 1.00 0.00 N ATOM 0 H ASN A 384 1.884 0.685 8.339 1.00 0.00 H new ATOM 0 HA ASN A 384 4.478 -0.736 8.992 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.686 -0.672 10.312 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.014 -1.667 10.877 1.00 0.00 H new ATOM 0 HD21 ASN A 384 2.960 2.339 11.845 1.00 0.00 H new ATOM 0 HD22 ASN A 384 1.696 1.622 10.842 1.00 0.00 H new ATOM 303 N CYS A 385 2.611 -1.805 6.893 1.00 0.00 N ATOM 304 CA CYS A 385 2.185 -3.026 6.102 1.00 0.00 C ATOM 305 C CYS A 385 3.244 -4.137 6.245 1.00 0.00 C ATOM 306 O CYS A 385 4.420 -3.856 6.386 1.00 0.00 O ATOM 307 CB CYS A 385 2.056 -2.588 4.627 1.00 0.00 C ATOM 308 SG CYS A 385 1.162 -3.857 3.686 1.00 0.00 S ATOM 0 H CYS A 385 2.615 -0.927 6.374 1.00 0.00 H new ATOM 0 HA CYS A 385 1.237 -3.421 6.467 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.528 -1.637 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.045 -2.432 4.196 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.031 -3.426 3.401 1.00 0.00 H new ATOM 313 N TYR A 386 2.837 -5.388 6.227 1.00 0.00 N ATOM 314 CA TYR A 386 3.841 -6.497 6.380 1.00 0.00 C ATOM 315 C TYR A 386 3.772 -7.537 5.236 1.00 0.00 C ATOM 316 O TYR A 386 4.796 -8.064 4.838 1.00 0.00 O ATOM 317 CB TYR A 386 3.548 -7.140 7.750 1.00 0.00 C ATOM 318 CG TYR A 386 2.232 -7.888 7.738 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.151 -9.178 7.146 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.080 -7.311 8.337 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.919 -9.886 7.145 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.151 -8.020 8.339 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.231 -9.308 7.742 1.00 0.00 C ATOM 324 OH TYR A 386 -1.427 -9.994 7.742 1.00 0.00 O ATOM 0 H TYR A 386 1.868 -5.687 6.115 1.00 0.00 H new ATOM 0 HA TYR A 386 4.855 -6.102 6.326 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.355 -7.824 8.013 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.522 -6.367 8.518 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.027 -9.621 6.696 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.140 -6.333 8.791 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.858 -10.864 6.690 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.026 -7.581 8.794 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.112 -9.457 8.192 1.00 0.00 H new ATOM 334 N ARG A 387 2.605 -7.852 4.705 1.00 0.00 N ATOM 335 CA ARG A 387 2.555 -8.877 3.596 1.00 0.00 C ATOM 336 C ARG A 387 3.355 -8.373 2.384 1.00 0.00 C ATOM 337 O ARG A 387 3.635 -7.195 2.272 1.00 0.00 O ATOM 338 CB ARG A 387 1.073 -9.081 3.226 1.00 0.00 C ATOM 339 CG ARG A 387 0.452 -7.760 2.765 1.00 0.00 C ATOM 340 CD ARG A 387 -0.703 -8.047 1.802 1.00 0.00 C ATOM 341 NE ARG A 387 -1.851 -8.444 2.674 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.466 -7.561 3.447 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.080 -6.307 3.499 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.476 -7.943 4.186 1.00 0.00 N ATOM 0 H ARG A 387 1.706 -7.457 4.981 1.00 0.00 H new ATOM 0 HA ARG A 387 2.996 -9.822 3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.988 -9.826 2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.526 -9.467 4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.091 -7.196 3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 387 1.205 -7.144 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.947 -7.167 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.445 -8.843 1.104 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.167 -9.414 2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.290 -5.993 2.936 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.571 -5.647 4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.785 -8.915 4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -3.954 -7.269 4.784 1.00 0.00 H new ATOM 358 N LYS A 388 3.727 -9.253 1.475 1.00 0.00 N ATOM 359 CA LYS A 388 4.508 -8.805 0.279 1.00 0.00 C ATOM 360 C LYS A 388 3.855 -9.313 -1.016 1.00 0.00 C ATOM 361 O LYS A 388 4.417 -10.133 -1.719 1.00 0.00 O ATOM 362 CB LYS A 388 5.914 -9.396 0.455 1.00 0.00 C ATOM 363 CG LYS A 388 5.838 -10.924 0.585 1.00 0.00 C ATOM 364 CD LYS A 388 5.971 -11.322 2.060 1.00 0.00 C ATOM 365 CE LYS A 388 6.788 -12.610 2.175 1.00 0.00 C ATOM 366 NZ LYS A 388 7.373 -12.571 3.545 1.00 0.00 N ATOM 0 H LYS A 388 3.524 -10.252 1.513 1.00 0.00 H new ATOM 0 HA LYS A 388 4.541 -7.718 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.538 -9.127 -0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.386 -8.972 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 388 4.892 -11.287 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 388 6.631 -11.389 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.455 -10.522 2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 388 4.983 -11.466 2.498 1.00 0.00 H new ATOM 0 HE2 LYS A 388 6.160 -13.490 2.039 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.567 -12.653 1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 7.949 -13.423 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 7.971 -11.726 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 6.608 -12.537 4.248 1.00 0.00 H new ATOM 380 N ASN A 389 2.673 -8.827 -1.342 1.00 0.00 N ATOM 381 CA ASN A 389 1.998 -9.280 -2.599 1.00 0.00 C ATOM 382 C ASN A 389 2.034 -8.159 -3.651 1.00 0.00 C ATOM 383 O ASN A 389 1.952 -6.996 -3.304 1.00 0.00 O ATOM 384 CB ASN A 389 0.550 -9.586 -2.201 1.00 0.00 C ATOM 385 CG ASN A 389 0.424 -11.065 -1.815 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.371 -11.660 -1.343 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.713 -11.693 -1.997 1.00 0.00 N ATOM 0 H ASN A 389 2.154 -8.142 -0.793 1.00 0.00 H new ATOM 0 HA ASN A 389 2.490 -10.150 -3.033 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.251 -8.955 -1.364 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.121 -9.357 -3.029 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.799 -12.677 -1.742 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.512 -11.197 -2.393 1.00 0.00 H new ATOM 394 N PRO A 390 2.146 -8.533 -4.909 1.00 0.00 N ATOM 395 CA PRO A 390 2.176 -7.517 -5.983 1.00 0.00 C ATOM 396 C PRO A 390 0.764 -6.937 -6.214 1.00 0.00 C ATOM 397 O PRO A 390 0.525 -5.790 -5.907 1.00 0.00 O ATOM 398 CB PRO A 390 2.719 -8.279 -7.194 1.00 0.00 C ATOM 399 CG PRO A 390 2.433 -9.730 -6.933 1.00 0.00 C ATOM 400 CD PRO A 390 2.245 -9.904 -5.443 1.00 0.00 C ATOM 0 HA PRO A 390 2.797 -6.651 -5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.237 -7.946 -8.113 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.789 -8.108 -7.315 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.539 -10.046 -7.470 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.255 -10.351 -7.289 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.346 -10.479 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.083 -10.441 -4.999 1.00 0.00 H new ATOM 408 N VAL A 391 -0.172 -7.706 -6.749 1.00 0.00 N ATOM 409 CA VAL A 391 -1.576 -7.171 -6.989 1.00 0.00 C ATOM 410 C VAL A 391 -2.085 -6.375 -5.758 1.00 0.00 C ATOM 411 O VAL A 391 -2.834 -5.427 -5.907 1.00 0.00 O ATOM 412 CB VAL A 391 -2.472 -8.400 -7.250 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.939 -7.972 -7.393 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.028 -9.088 -8.544 1.00 0.00 C ATOM 0 H VAL A 391 -0.030 -8.676 -7.030 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.591 -6.484 -7.835 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.379 -9.086 -6.408 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.558 -8.850 -7.577 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.266 -7.483 -6.476 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -4.036 -7.279 -8.228 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.660 -9.956 -8.730 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.117 -8.390 -9.376 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.990 -9.408 -8.448 1.00 0.00 H new ATOM 424 N HIS A 392 -1.658 -6.719 -4.556 1.00 0.00 N ATOM 425 CA HIS A 392 -2.095 -5.932 -3.347 1.00 0.00 C ATOM 426 C HIS A 392 -1.556 -4.487 -3.463 1.00 0.00 C ATOM 427 O HIS A 392 -2.231 -3.545 -3.095 1.00 0.00 O ATOM 428 CB HIS A 392 -1.480 -6.660 -2.128 1.00 0.00 C ATOM 429 CG HIS A 392 -1.570 -5.808 -0.885 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.651 -5.867 -0.020 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.712 -4.878 -0.355 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.417 -4.995 0.978 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.247 -4.367 0.824 1.00 0.00 N ATOM 0 H HIS A 392 -1.033 -7.502 -4.362 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.179 -5.871 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.999 -7.604 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.437 -6.901 -2.333 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.473 -6.462 -0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.234 -4.587 -0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.092 -4.823 1.803 1.00 0.00 H new ATOM 441 N PHE A 393 -0.361 -4.300 -4.007 1.00 0.00 N ATOM 442 CA PHE A 393 0.168 -2.895 -4.174 1.00 0.00 C ATOM 443 C PHE A 393 -0.805 -2.087 -5.048 1.00 0.00 C ATOM 444 O PHE A 393 -0.901 -0.882 -4.916 1.00 0.00 O ATOM 445 CB PHE A 393 1.533 -2.998 -4.871 1.00 0.00 C ATOM 446 CG PHE A 393 2.625 -3.117 -3.834 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.958 -1.999 -3.023 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.319 -4.345 -3.673 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.987 -2.112 -2.049 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.346 -4.458 -2.699 1.00 0.00 C ATOM 451 CZ PHE A 393 4.680 -3.341 -1.887 1.00 0.00 C ATOM 0 H PHE A 393 0.256 -5.043 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 393 0.268 -2.396 -3.210 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.550 -3.864 -5.533 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.702 -2.119 -5.493 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.430 -1.065 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.066 -5.193 -4.291 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.242 -1.263 -1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.873 -5.393 -2.575 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.461 -3.427 -1.146 1.00 0.00 H new ATOM 461 N GLN A 394 -1.546 -2.740 -5.931 1.00 0.00 N ATOM 462 CA GLN A 394 -2.523 -1.979 -6.782 1.00 0.00 C ATOM 463 C GLN A 394 -3.844 -1.775 -6.020 1.00 0.00 C ATOM 464 O GLN A 394 -4.519 -0.787 -6.218 1.00 0.00 O ATOM 465 CB GLN A 394 -2.771 -2.823 -8.039 1.00 0.00 C ATOM 466 CG GLN A 394 -1.543 -2.771 -8.951 1.00 0.00 C ATOM 467 CD GLN A 394 -0.699 -4.031 -8.742 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.932 -5.038 -9.382 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.278 -4.024 -7.873 1.00 0.00 N ATOM 0 H GLN A 394 -1.514 -3.747 -6.093 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.129 -0.996 -7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.984 -3.855 -7.759 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.646 -2.450 -8.571 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.854 -2.697 -9.993 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.951 -1.883 -8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.476 -3.180 -7.335 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.842 -4.862 -7.733 1.00 0.00 H new ATOM 478 N HIS A 395 -4.224 -2.696 -5.150 1.00 0.00 N ATOM 479 CA HIS A 395 -5.512 -2.518 -4.389 1.00 0.00 C ATOM 480 C HIS A 395 -5.364 -1.431 -3.309 1.00 0.00 C ATOM 481 O HIS A 395 -6.333 -0.784 -2.955 1.00 0.00 O ATOM 482 CB HIS A 395 -5.823 -3.869 -3.727 1.00 0.00 C ATOM 483 CG HIS A 395 -6.128 -4.895 -4.784 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.720 -6.112 -4.481 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.931 -4.902 -6.144 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.858 -6.795 -5.633 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.393 -6.102 -6.676 1.00 0.00 N ATOM 0 H HIS A 395 -3.706 -3.549 -4.938 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.313 -2.206 -5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.974 -4.194 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.672 -3.766 -3.051 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.486 -4.099 -6.713 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.291 -7.782 -5.705 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.379 -6.391 -7.654 1.00 0.00 H new ATOM 496 N PHE A 396 -4.176 -1.225 -2.767 1.00 0.00 N ATOM 497 CA PHE A 396 -4.014 -0.182 -1.708 1.00 0.00 C ATOM 498 C PHE A 396 -2.694 0.583 -1.891 1.00 0.00 C ATOM 499 O PHE A 396 -1.698 0.023 -2.309 1.00 0.00 O ATOM 500 CB PHE A 396 -3.970 -0.945 -0.382 1.00 0.00 C ATOM 501 CG PHE A 396 -5.183 -1.836 -0.229 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.160 -3.158 -0.749 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.340 -1.353 0.438 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.296 -3.999 -0.600 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.476 -2.194 0.586 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.453 -3.517 0.067 1.00 0.00 C ATOM 0 H PHE A 396 -3.326 -1.732 -3.014 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.825 0.545 -1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.063 -1.548 -0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.926 -0.239 0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.280 -3.524 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.357 -0.348 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.279 -5.004 -0.994 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.357 -1.828 1.093 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.316 -4.156 0.180 1.00 0.00 H new ATOM 516 N SER A 397 -2.681 1.858 -1.570 1.00 0.00 N ATOM 517 CA SER A 397 -1.431 2.665 -1.713 1.00 0.00 C ATOM 518 C SER A 397 -0.605 2.619 -0.425 1.00 0.00 C ATOM 519 O SER A 397 -1.096 2.260 0.628 1.00 0.00 O ATOM 520 CB SER A 397 -1.874 4.110 -1.988 1.00 0.00 C ATOM 521 OG SER A 397 -2.422 4.194 -3.294 1.00 0.00 O ATOM 0 H SER A 397 -3.487 2.373 -1.214 1.00 0.00 H new ATOM 0 HA SER A 397 -0.810 2.272 -2.518 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.614 4.422 -1.251 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.025 4.787 -1.894 1.00 0.00 H new ATOM 0 HG SER A 397 -2.463 5.133 -3.572 1.00 0.00 H new ATOM 527 N HIS A 398 0.653 2.986 -0.510 1.00 0.00 N ATOM 528 CA HIS A 398 1.526 2.974 0.693 1.00 0.00 C ATOM 529 C HIS A 398 2.414 4.222 0.690 1.00 0.00 C ATOM 530 O HIS A 398 2.607 4.828 -0.346 1.00 0.00 O ATOM 531 CB HIS A 398 2.394 1.719 0.560 1.00 0.00 C ATOM 532 CG HIS A 398 1.539 0.481 0.562 1.00 0.00 C ATOM 533 ND1 HIS A 398 0.988 -0.038 -0.600 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.159 -0.370 1.570 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.314 -1.156 -0.266 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.388 -1.404 1.046 1.00 0.00 N ATOM 0 H HIS A 398 1.109 3.294 -1.369 1.00 0.00 H new ATOM 0 HA HIS A 398 0.950 2.970 1.618 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.972 1.766 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.108 1.676 1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.419 -0.255 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 398 -0.220 -1.776 -0.971 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.031 -2.183 1.554 1.00 0.00 H new ATOM 544 N PRO A 399 2.953 4.568 1.840 1.00 0.00 N ATOM 545 CA PRO A 399 3.845 5.750 1.918 1.00 0.00 C ATOM 546 C PRO A 399 5.075 5.475 1.041 1.00 0.00 C ATOM 547 O PRO A 399 5.556 4.357 0.991 1.00 0.00 O ATOM 548 CB PRO A 399 4.188 5.843 3.408 1.00 0.00 C ATOM 549 CG PRO A 399 3.978 4.460 3.925 1.00 0.00 C ATOM 550 CD PRO A 399 2.815 3.908 3.146 1.00 0.00 C ATOM 0 HA PRO A 399 3.413 6.685 1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.216 6.172 3.559 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.546 6.560 3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.870 3.849 3.783 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.765 4.469 4.994 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.866 2.823 3.058 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.862 4.145 3.620 1.00 0.00 H new ATOM 558 N GLY A 400 5.562 6.457 0.314 1.00 0.00 N ATOM 559 CA GLY A 400 6.727 6.203 -0.587 1.00 0.00 C ATOM 560 C GLY A 400 6.239 5.954 -2.039 1.00 0.00 C ATOM 561 O GLY A 400 7.047 5.802 -2.936 1.00 0.00 O ATOM 0 H GLY A 400 5.205 7.412 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.405 7.056 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.289 5.339 -0.232 1.00 0.00 H new ATOM 565 N ASP A 401 4.935 5.935 -2.294 1.00 0.00 N ATOM 566 CA ASP A 401 4.443 5.725 -3.679 1.00 0.00 C ATOM 567 C ASP A 401 3.745 7.009 -4.127 1.00 0.00 C ATOM 568 O ASP A 401 3.096 7.662 -3.330 1.00 0.00 O ATOM 569 CB ASP A 401 3.450 4.561 -3.587 1.00 0.00 C ATOM 570 CG ASP A 401 4.204 3.234 -3.707 1.00 0.00 C ATOM 571 OD1 ASP A 401 5.187 3.195 -4.428 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.784 2.276 -3.077 1.00 0.00 O ATOM 0 H ASP A 401 4.206 6.057 -1.591 1.00 0.00 H new ATOM 0 HA ASP A 401 5.233 5.498 -4.394 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.913 4.602 -2.639 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.705 4.641 -4.379 1.00 0.00 H new ATOM 577 N SER A 402 3.867 7.392 -5.378 1.00 0.00 N ATOM 578 CA SER A 402 3.196 8.663 -5.828 1.00 0.00 C ATOM 579 C SER A 402 1.699 8.656 -5.463 1.00 0.00 C ATOM 580 O SER A 402 1.106 9.704 -5.281 1.00 0.00 O ATOM 581 CB SER A 402 3.363 8.735 -7.356 1.00 0.00 C ATOM 582 OG SER A 402 4.682 9.164 -7.665 1.00 0.00 O ATOM 0 H SER A 402 4.391 6.893 -6.097 1.00 0.00 H new ATOM 0 HA SER A 402 3.645 9.526 -5.336 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.173 7.758 -7.800 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.635 9.426 -7.781 1.00 0.00 H new ATOM 0 HG SER A 402 4.792 9.209 -8.638 1.00 0.00 H new ATOM 588 N ASP A 403 1.058 7.501 -5.417 1.00 0.00 N ATOM 589 CA ASP A 403 -0.427 7.475 -5.138 1.00 0.00 C ATOM 590 C ASP A 403 -0.805 7.465 -3.641 1.00 0.00 C ATOM 591 O ASP A 403 -1.982 7.455 -3.339 1.00 0.00 O ATOM 592 CB ASP A 403 -0.942 6.179 -5.790 1.00 0.00 C ATOM 593 CG ASP A 403 -0.755 6.236 -7.311 1.00 0.00 C ATOM 594 OD1 ASP A 403 0.079 7.004 -7.766 1.00 0.00 O ATOM 595 OD2 ASP A 403 -1.445 5.500 -7.997 1.00 0.00 O ATOM 0 H ASP A 403 1.490 6.588 -5.558 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.870 8.388 -5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.406 5.322 -5.383 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.996 6.038 -5.552 1.00 0.00 H new ATOM 600 N TYR A 404 0.135 7.446 -2.700 1.00 0.00 N ATOM 601 CA TYR A 404 -0.257 7.425 -1.219 1.00 0.00 C ATOM 602 C TYR A 404 -1.448 8.370 -0.951 1.00 0.00 C ATOM 603 O TYR A 404 -1.354 9.565 -1.159 1.00 0.00 O ATOM 604 CB TYR A 404 0.985 7.901 -0.447 1.00 0.00 C ATOM 605 CG TYR A 404 0.855 7.586 1.029 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.403 6.306 1.463 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.201 8.574 1.989 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.298 6.023 2.853 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.100 8.290 3.377 1.00 0.00 C ATOM 610 CZ TYR A 404 0.647 7.014 3.811 1.00 0.00 C ATOM 611 OH TYR A 404 0.549 6.738 5.160 1.00 0.00 O ATOM 0 H TYR A 404 1.139 7.444 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.568 6.428 -0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.876 7.418 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.115 8.975 -0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 404 0.140 5.551 0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.542 9.545 1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.047 5.054 3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.367 9.044 4.103 1.00 0.00 H new ATOM 0 HH TYR A 404 0.827 7.524 5.676 1.00 0.00 H new