USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=13 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= 0.461 USER MOD Set 1.2: A 385 CYS SG : rot 112:sc= 0.199 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.0997 K(o=0.13,f=-0.44) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.632 K(o=0.13,f=-1.6) USER MOD Single : A 375 LYS NZ :NH3+ -132:sc= -0.0132 (180deg=-0.236) 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= -0.033 (180deg=-0.482) USER MOD Single : A 381 TYR OH : rot 165:sc= -0.369 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= -0.0846 K(o=-0.085,f=-3.7!) USER MOD Single : A 394 GLN : amide:sc= -1.73 X(o=-1.7,f=-2!) USER MOD Single : A 395 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-0.32) USER MOD Single : A 397 SER OG : rot 173:sc= -1.54 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 -3.911 6.134 -11.093 1.00 0.00 N ATOM 138 CA VAL A 374 -5.113 6.367 -10.241 1.00 0.00 C ATOM 139 C VAL A 374 -4.683 6.621 -8.786 1.00 0.00 C ATOM 140 O VAL A 374 -3.583 6.275 -8.395 1.00 0.00 O ATOM 141 CB VAL A 374 -5.941 5.081 -10.354 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.207 5.203 -9.503 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.339 4.856 -11.816 1.00 0.00 C ATOM 0 HA VAL A 374 -5.686 7.239 -10.557 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.344 4.240 -10.000 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -7.792 4.287 -9.587 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -6.931 5.363 -8.461 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.802 6.046 -9.854 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -6.927 3.942 -11.896 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -6.932 5.701 -12.166 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.441 4.764 -12.428 1.00 0.00 H new ATOM 153 N LYS A 375 -5.537 7.216 -7.981 1.00 0.00 N ATOM 154 CA LYS A 375 -5.156 7.475 -6.549 1.00 0.00 C ATOM 155 C LYS A 375 -5.500 6.247 -5.695 1.00 0.00 C ATOM 156 O LYS A 375 -6.597 6.126 -5.183 1.00 0.00 O ATOM 157 CB LYS A 375 -5.969 8.696 -6.090 1.00 0.00 C ATOM 158 CG LYS A 375 -5.157 9.970 -6.329 1.00 0.00 C ATOM 159 CD LYS A 375 -6.106 11.135 -6.617 1.00 0.00 C ATOM 160 CE LYS A 375 -6.476 11.831 -5.305 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.304 12.694 -4.982 1.00 0.00 N ATOM 0 H LYS A 375 -6.470 7.530 -8.248 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.087 7.664 -6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.911 8.745 -6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.218 8.604 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.545 10.193 -5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.475 9.827 -7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.632 11.844 -7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -7.005 10.771 -7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -7.384 12.424 -5.415 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -6.663 11.106 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.033 12.554 -3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.505 12.439 -5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -5.555 13.692 -5.136 1.00 0.00 H new ATOM 175 N ARG A 376 -4.567 5.330 -5.542 1.00 0.00 N ATOM 176 CA ARG A 376 -4.849 4.105 -4.720 1.00 0.00 C ATOM 177 C ARG A 376 -5.243 4.502 -3.296 1.00 0.00 C ATOM 178 O ARG A 376 -4.820 5.526 -2.792 1.00 0.00 O ATOM 179 CB ARG A 376 -3.564 3.263 -4.694 1.00 0.00 C ATOM 180 CG ARG A 376 -3.666 2.151 -5.736 1.00 0.00 C ATOM 181 CD ARG A 376 -2.492 1.177 -5.576 1.00 0.00 C ATOM 182 NE ARG A 376 -1.723 1.292 -6.855 1.00 0.00 N ATOM 183 CZ ARG A 376 -0.778 2.207 -7.023 1.00 0.00 C ATOM 184 NH1 ARG A 376 -0.473 3.065 -6.078 1.00 0.00 N ATOM 185 NH2 ARG A 376 -0.135 2.266 -8.160 1.00 0.00 N ATOM 0 H ARG A 376 -3.632 5.377 -5.947 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.674 3.538 -5.151 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.699 3.893 -4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.416 2.835 -3.702 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.610 1.618 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.661 2.579 -6.739 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -1.874 1.440 -4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.843 0.158 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 376 -1.932 0.649 -7.619 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -0.968 3.039 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 376 0.259 3.758 -6.235 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -0.362 1.612 -8.909 1.00 0.00 H new ATOM 0 HH22 ARG A 376 0.593 2.967 -8.298 1.00 0.00 H new ATOM 199 N THR A 377 -6.040 3.690 -2.638 1.00 0.00 N ATOM 200 CA THR A 377 -6.443 4.024 -1.238 1.00 0.00 C ATOM 201 C THR A 377 -5.314 3.607 -0.286 1.00 0.00 C ATOM 202 O THR A 377 -4.754 2.541 -0.437 1.00 0.00 O ATOM 203 CB THR A 377 -7.752 3.244 -0.976 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.391 3.764 0.181 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.468 1.749 -0.773 1.00 0.00 C ATOM 0 H THR A 377 -6.424 2.820 -3.008 1.00 0.00 H new ATOM 0 HA THR A 377 -6.612 5.089 -1.082 1.00 0.00 H new ATOM 0 HB THR A 377 -8.401 3.359 -1.844 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.221 3.270 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.405 1.222 -0.590 1.00 0.00 H new ATOM 0 HG22 THR A 377 -6.992 1.344 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.805 1.617 0.082 1.00 0.00 H new ATOM 213 N SER A 378 -4.969 4.425 0.683 1.00 0.00 N ATOM 214 CA SER A 378 -3.850 4.041 1.628 1.00 0.00 C ATOM 215 C SER A 378 -4.107 2.635 2.204 1.00 0.00 C ATOM 216 O SER A 378 -5.244 2.233 2.365 1.00 0.00 O ATOM 217 CB SER A 378 -3.845 5.087 2.756 1.00 0.00 C ATOM 218 OG SER A 378 -3.401 4.477 3.960 1.00 0.00 O ATOM 0 H SER A 378 -5.402 5.330 0.865 1.00 0.00 H new ATOM 0 HA SER A 378 -2.889 4.018 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.191 5.919 2.494 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.845 5.498 2.891 1.00 0.00 H new ATOM 0 HG SER A 378 -3.395 5.141 4.680 1.00 0.00 H new ATOM 224 N CYS A 379 -3.072 1.880 2.510 1.00 0.00 N ATOM 225 CA CYS A 379 -3.296 0.494 3.070 1.00 0.00 C ATOM 226 C CYS A 379 -3.838 0.575 4.508 1.00 0.00 C ATOM 227 O CYS A 379 -3.734 1.602 5.153 1.00 0.00 O ATOM 228 CB CYS A 379 -1.917 -0.190 3.066 1.00 0.00 C ATOM 229 SG CYS A 379 -2.116 -1.986 3.035 1.00 0.00 S ATOM 0 H CYS A 379 -2.096 2.154 2.400 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.025 -0.060 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.343 0.135 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.353 0.106 3.950 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.598 -2.461 1.941 1.00 0.00 H new ATOM 234 N MET A 380 -4.399 -0.503 5.028 1.00 0.00 N ATOM 235 CA MET A 380 -4.921 -0.468 6.446 1.00 0.00 C ATOM 236 C MET A 380 -3.764 -0.217 7.434 1.00 0.00 C ATOM 237 O MET A 380 -3.954 0.401 8.465 1.00 0.00 O ATOM 238 CB MET A 380 -5.547 -1.845 6.726 1.00 0.00 C ATOM 239 CG MET A 380 -6.759 -2.053 5.817 1.00 0.00 C ATOM 240 SD MET A 380 -7.802 -3.374 6.487 1.00 0.00 S ATOM 241 CE MET A 380 -6.622 -4.734 6.297 1.00 0.00 C ATOM 0 H MET A 380 -4.517 -1.392 4.542 1.00 0.00 H new ATOM 0 HA MET A 380 -5.651 0.332 6.568 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.812 -2.631 6.554 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.848 -1.913 7.771 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.331 -1.128 5.739 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.431 -2.310 4.810 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.147 -5.686 6.382 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.146 -4.668 5.319 1.00 0.00 H new ATOM 0 HE3 MET A 380 -5.862 -4.668 7.076 1.00 0.00 H new ATOM 251 N TYR A 381 -2.563 -0.673 7.120 1.00 0.00 N ATOM 252 CA TYR A 381 -1.412 -0.425 8.050 1.00 0.00 C ATOM 253 C TYR A 381 -0.797 0.962 7.787 1.00 0.00 C ATOM 254 O TYR A 381 -0.175 1.531 8.665 1.00 0.00 O ATOM 255 CB TYR A 381 -0.383 -1.533 7.787 1.00 0.00 C ATOM 256 CG TYR A 381 -0.895 -2.839 8.348 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.764 -3.120 9.735 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.508 -3.789 7.486 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.246 -4.349 10.260 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.989 -5.018 8.011 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.858 -5.299 9.398 1.00 0.00 C ATOM 262 OH TYR A 381 -2.322 -6.496 9.907 1.00 0.00 O ATOM 0 H TYR A 381 -2.338 -1.197 6.274 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.739 -0.440 9.090 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.203 -1.630 6.716 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.570 -1.276 8.248 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.298 -2.399 10.390 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.608 -3.576 6.432 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.147 -4.561 11.314 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.455 -5.739 7.356 1.00 0.00 H new ATOM 0 HH TYR A 381 -2.914 -6.922 9.253 1.00 0.00 H new ATOM 272 N GLY A 382 -0.963 1.524 6.599 1.00 0.00 N ATOM 273 CA GLY A 382 -0.385 2.871 6.326 1.00 0.00 C ATOM 274 C GLY A 382 1.140 2.770 6.248 1.00 0.00 C ATOM 275 O GLY A 382 1.698 2.610 5.182 1.00 0.00 O ATOM 0 H GLY A 382 -1.471 1.103 5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.782 3.265 5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.673 3.568 7.113 1.00 0.00 H new ATOM 279 N ALA A 383 1.821 2.851 7.369 1.00 0.00 N ATOM 280 CA ALA A 383 3.314 2.752 7.341 1.00 0.00 C ATOM 281 C ALA A 383 3.823 1.410 7.908 1.00 0.00 C ATOM 282 O ALA A 383 5.015 1.161 7.887 1.00 0.00 O ATOM 283 CB ALA A 383 3.809 3.916 8.205 1.00 0.00 C ATOM 0 H ALA A 383 1.410 2.980 8.294 1.00 0.00 H new ATOM 0 HA ALA A 383 3.685 2.799 6.317 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.899 3.910 8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.462 4.858 7.780 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.419 3.809 9.217 1.00 0.00 H new ATOM 289 N ASN A 384 2.965 0.544 8.424 1.00 0.00 N ATOM 290 CA ASN A 384 3.476 -0.749 8.987 1.00 0.00 C ATOM 291 C ASN A 384 3.055 -1.977 8.149 1.00 0.00 C ATOM 292 O ASN A 384 3.128 -3.087 8.641 1.00 0.00 O ATOM 293 CB ASN A 384 2.871 -0.836 10.391 1.00 0.00 C ATOM 294 CG ASN A 384 3.696 0.023 11.357 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.693 -0.429 11.882 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.324 1.253 11.618 1.00 0.00 N ATOM 0 H ASN A 384 1.955 0.678 8.477 1.00 0.00 H new ATOM 0 HA ASN A 384 4.566 -0.760 8.988 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.837 -0.493 10.375 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.858 -1.872 10.729 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.872 1.826 12.260 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.487 1.637 11.179 1.00 0.00 H new ATOM 303 N CYS A 385 2.609 -1.815 6.905 1.00 0.00 N ATOM 304 CA CYS A 385 2.195 -3.026 6.082 1.00 0.00 C ATOM 305 C CYS A 385 3.269 -4.128 6.168 1.00 0.00 C ATOM 306 O CYS A 385 4.454 -3.843 6.178 1.00 0.00 O ATOM 307 CB CYS A 385 2.046 -2.544 4.622 1.00 0.00 C ATOM 308 SG CYS A 385 1.205 -3.814 3.633 1.00 0.00 S ATOM 0 H CYS A 385 2.515 -0.916 6.432 1.00 0.00 H new ATOM 0 HA CYS A 385 1.261 -3.447 6.455 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.479 -1.614 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.028 -2.332 4.198 1.00 0.00 H new ATOM 0 HG CYS A 385 0.026 -3.387 3.291 1.00 0.00 H new ATOM 313 N TYR A 386 2.866 -5.377 6.247 1.00 0.00 N ATOM 314 CA TYR A 386 3.875 -6.480 6.352 1.00 0.00 C ATOM 315 C TYR A 386 3.745 -7.507 5.199 1.00 0.00 C ATOM 316 O TYR A 386 4.743 -7.967 4.678 1.00 0.00 O ATOM 317 CB TYR A 386 3.632 -7.126 7.727 1.00 0.00 C ATOM 318 CG TYR A 386 2.335 -7.905 7.740 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.319 -9.254 7.294 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.137 -7.293 8.195 1.00 0.00 C ATOM 321 CE1 TYR A 386 1.105 -9.992 7.303 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.078 -8.031 8.204 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.094 -9.380 7.758 1.00 0.00 C ATOM 324 OH TYR A 386 -1.274 -10.097 7.765 1.00 0.00 O ATOM 0 H TYR A 386 1.891 -5.677 6.243 1.00 0.00 H new ATOM 0 HA TYR A 386 4.891 -6.095 6.264 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.461 -7.790 7.972 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.604 -6.354 8.496 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.230 -9.719 6.948 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.149 -6.268 8.534 1.00 0.00 H new ATOM 0 HE1 TYR A 386 1.093 -11.017 6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.989 -7.566 8.550 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.998 -9.532 8.106 1.00 0.00 H new ATOM 334 N ARG A 387 2.540 -7.870 4.786 1.00 0.00 N ATOM 335 CA ARG A 387 2.412 -8.868 3.660 1.00 0.00 C ATOM 336 C ARG A 387 3.110 -8.318 2.404 1.00 0.00 C ATOM 337 O ARG A 387 3.172 -7.119 2.207 1.00 0.00 O ATOM 338 CB ARG A 387 0.904 -9.075 3.401 1.00 0.00 C ATOM 339 CG ARG A 387 0.235 -7.740 3.032 1.00 0.00 C ATOM 340 CD ARG A 387 -0.677 -7.273 4.178 1.00 0.00 C ATOM 341 NE ARG A 387 -1.979 -6.930 3.531 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.818 -7.874 3.129 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.541 -9.148 3.287 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.948 -7.535 2.566 1.00 0.00 N ATOM 0 H ARG A 387 1.660 -7.527 5.171 1.00 0.00 H new ATOM 0 HA ARG A 387 2.882 -9.817 3.916 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.762 -9.795 2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.430 -9.493 4.289 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.996 -6.986 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -0.347 -7.856 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.803 -8.057 4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.253 -6.410 4.691 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.227 -5.950 3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.665 -9.429 3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -3.202 -9.857 2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.179 -6.550 2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.599 -8.256 2.254 1.00 0.00 H new ATOM 358 N LYS A 388 3.648 -9.177 1.560 1.00 0.00 N ATOM 359 CA LYS A 388 4.349 -8.673 0.337 1.00 0.00 C ATOM 360 C LYS A 388 3.775 -9.317 -0.935 1.00 0.00 C ATOM 361 O LYS A 388 4.397 -10.168 -1.542 1.00 0.00 O ATOM 362 CB LYS A 388 5.828 -9.043 0.525 1.00 0.00 C ATOM 363 CG LYS A 388 5.985 -10.558 0.722 1.00 0.00 C ATOM 364 CD LYS A 388 7.211 -11.055 -0.050 1.00 0.00 C ATOM 365 CE LYS A 388 6.776 -11.581 -1.419 1.00 0.00 C ATOM 366 NZ LYS A 388 7.832 -12.557 -1.809 1.00 0.00 N ATOM 0 H LYS A 388 3.630 -10.191 1.667 1.00 0.00 H new ATOM 0 HA LYS A 388 4.218 -7.598 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.402 -8.722 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.234 -8.515 1.388 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.093 -10.787 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.090 -11.074 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.930 -10.245 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.712 -11.844 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 388 5.797 -12.058 -1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 388 6.697 -10.773 -2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 7.604 -12.962 -2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 8.751 -12.073 -1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 7.879 -13.319 -1.102 1.00 0.00 H new ATOM 380 N ASN A 389 2.598 -8.899 -1.357 1.00 0.00 N ATOM 381 CA ASN A 389 2.000 -9.473 -2.599 1.00 0.00 C ATOM 382 C ASN A 389 1.953 -8.394 -3.687 1.00 0.00 C ATOM 383 O ASN A 389 1.797 -7.227 -3.379 1.00 0.00 O ATOM 384 CB ASN A 389 0.581 -9.895 -2.213 1.00 0.00 C ATOM 385 CG ASN A 389 0.628 -11.216 -1.436 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.482 -11.402 -0.592 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.258 -12.150 -1.681 1.00 0.00 N ATOM 0 H ASN A 389 2.033 -8.188 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 389 2.577 -10.313 -2.986 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.114 -9.121 -1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.031 -10.010 -3.108 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.229 -13.029 -1.164 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.977 -11.998 -2.389 1.00 0.00 H new ATOM 394 N PRO A 390 2.084 -8.802 -4.930 1.00 0.00 N ATOM 395 CA PRO A 390 2.044 -7.820 -6.034 1.00 0.00 C ATOM 396 C PRO A 390 0.622 -7.247 -6.205 1.00 0.00 C ATOM 397 O PRO A 390 0.385 -6.105 -5.865 1.00 0.00 O ATOM 398 CB PRO A 390 2.533 -8.611 -7.248 1.00 0.00 C ATOM 399 CG PRO A 390 2.285 -10.054 -6.923 1.00 0.00 C ATOM 400 CD PRO A 390 2.274 -10.182 -5.419 1.00 0.00 C ATOM 0 HA PRO A 390 2.667 -6.942 -5.863 1.00 0.00 H new ATOM 0 HB2 PRO A 390 1.996 -8.315 -8.149 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.592 -8.428 -7.433 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.335 -10.384 -7.343 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.062 -10.684 -7.356 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.470 -10.836 -5.083 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.207 -10.608 -5.050 1.00 0.00 H new ATOM 408 N VAL A 391 -0.324 -8.003 -6.741 1.00 0.00 N ATOM 409 CA VAL A 391 -1.734 -7.470 -6.945 1.00 0.00 C ATOM 410 C VAL A 391 -2.237 -6.644 -5.729 1.00 0.00 C ATOM 411 O VAL A 391 -3.030 -5.736 -5.897 1.00 0.00 O ATOM 412 CB VAL A 391 -2.624 -8.708 -7.186 1.00 0.00 C ATOM 413 CG1 VAL A 391 -4.108 -8.314 -7.231 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.242 -9.345 -8.528 1.00 0.00 C ATOM 0 H VAL A 391 -0.184 -8.966 -7.047 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.764 -6.781 -7.789 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.470 -9.412 -6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.715 -9.203 -7.402 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.392 -7.857 -6.283 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -4.271 -7.602 -8.040 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.866 -10.221 -8.706 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.393 -8.622 -9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.194 -9.645 -8.503 1.00 0.00 H new ATOM 424 N HIS A 392 -1.765 -6.906 -4.524 1.00 0.00 N ATOM 425 CA HIS A 392 -2.210 -6.073 -3.342 1.00 0.00 C ATOM 426 C HIS A 392 -1.683 -4.626 -3.510 1.00 0.00 C ATOM 427 O HIS A 392 -2.359 -3.674 -3.164 1.00 0.00 O ATOM 428 CB HIS A 392 -1.582 -6.752 -2.101 1.00 0.00 C ATOM 429 CG HIS A 392 -1.606 -5.838 -0.897 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.655 -5.832 0.006 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.705 -4.908 -0.439 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.363 -4.926 0.958 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.184 -4.335 0.736 1.00 0.00 N ATOM 0 H HIS A 392 -1.101 -7.649 -4.307 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.295 -6.015 -3.250 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.125 -7.669 -1.873 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.553 -7.037 -2.322 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.495 -6.408 -0.041 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.231 -4.659 -0.917 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.003 -4.703 1.799 1.00 0.00 H new ATOM 441 N PHE A 393 -0.496 -4.457 -4.065 1.00 0.00 N ATOM 442 CA PHE A 393 0.032 -3.063 -4.276 1.00 0.00 C ATOM 443 C PHE A 393 -0.888 -2.308 -5.250 1.00 0.00 C ATOM 444 O PHE A 393 -1.001 -1.098 -5.187 1.00 0.00 O ATOM 445 CB PHE A 393 1.440 -3.198 -4.878 1.00 0.00 C ATOM 446 CG PHE A 393 2.465 -3.179 -3.769 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.780 -1.957 -3.116 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.113 -4.382 -3.378 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.744 -1.937 -2.072 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.078 -4.361 -2.333 1.00 0.00 C ATOM 451 CZ PHE A 393 4.393 -3.139 -1.681 1.00 0.00 C ATOM 0 H PHE A 393 0.118 -5.210 -4.375 1.00 0.00 H new ATOM 0 HA PHE A 393 0.067 -2.509 -3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.518 -4.126 -5.444 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.629 -2.382 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.287 -1.043 -3.413 1.00 0.00 H new ATOM 0 HD2 PHE A 393 2.873 -5.311 -3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.983 -1.008 -1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.571 -5.274 -2.035 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.126 -3.124 -0.888 1.00 0.00 H new ATOM 461 N GLN A 394 -1.547 -3.011 -6.153 1.00 0.00 N ATOM 462 CA GLN A 394 -2.456 -2.309 -7.127 1.00 0.00 C ATOM 463 C GLN A 394 -3.775 -1.887 -6.456 1.00 0.00 C ATOM 464 O GLN A 394 -4.406 -0.940 -6.889 1.00 0.00 O ATOM 465 CB GLN A 394 -2.739 -3.300 -8.269 1.00 0.00 C ATOM 466 CG GLN A 394 -1.545 -3.338 -9.227 1.00 0.00 C ATOM 467 CD GLN A 394 -0.673 -4.556 -8.908 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.857 -5.612 -9.480 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.279 -4.459 -8.013 1.00 0.00 N ATOM 0 H GLN A 394 -1.496 -4.024 -6.256 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.981 -1.401 -7.497 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.924 -4.295 -7.863 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.640 -3.003 -8.806 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.894 -3.387 -10.258 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.960 -2.423 -9.132 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.437 -3.574 -7.530 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.862 -5.268 -7.799 1.00 0.00 H new ATOM 478 N HIS A 395 -4.211 -2.572 -5.415 1.00 0.00 N ATOM 479 CA HIS A 395 -5.505 -2.175 -4.756 1.00 0.00 C ATOM 480 C HIS A 395 -5.262 -1.188 -3.599 1.00 0.00 C ATOM 481 O HIS A 395 -6.068 -0.308 -3.363 1.00 0.00 O ATOM 482 CB HIS A 395 -6.114 -3.472 -4.214 1.00 0.00 C ATOM 483 CG HIS A 395 -6.468 -4.386 -5.355 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.387 -5.416 -5.218 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.032 -4.444 -6.656 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.473 -6.044 -6.405 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.669 -5.490 -7.317 1.00 0.00 N ATOM 0 H HIS A 395 -3.736 -3.374 -5.001 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.164 -1.676 -5.466 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.407 -3.965 -3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -7.004 -3.248 -3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.305 -3.779 -7.099 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.114 -6.892 -6.597 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.548 -5.773 -8.289 1.00 0.00 H new ATOM 496 N PHE A 396 -4.177 -1.331 -2.865 1.00 0.00 N ATOM 497 CA PHE A 396 -3.921 -0.399 -1.716 1.00 0.00 C ATOM 498 C PHE A 396 -2.632 0.401 -1.949 1.00 0.00 C ATOM 499 O PHE A 396 -1.682 -0.105 -2.516 1.00 0.00 O ATOM 500 CB PHE A 396 -3.760 -1.308 -0.496 1.00 0.00 C ATOM 501 CG PHE A 396 -5.021 -2.114 -0.289 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.235 -3.300 -1.039 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.993 -1.686 0.656 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.420 -4.060 -0.847 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.179 -2.445 0.848 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.391 -3.632 0.096 1.00 0.00 C ATOM 0 H PHE A 396 -3.465 -2.046 -3.011 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.728 0.323 -1.591 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.910 -1.975 -0.638 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.551 -0.709 0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.496 -3.625 -1.756 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.830 -0.784 1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.582 -4.962 -1.418 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.919 -2.120 1.565 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.292 -4.209 0.242 1.00 0.00 H new ATOM 516 N SER A 397 -2.586 1.648 -1.519 1.00 0.00 N ATOM 517 CA SER A 397 -1.353 2.463 -1.727 1.00 0.00 C ATOM 518 C SER A 397 -0.480 2.459 -0.462 1.00 0.00 C ATOM 519 O SER A 397 -0.890 2.007 0.588 1.00 0.00 O ATOM 520 CB SER A 397 -1.828 3.885 -2.058 1.00 0.00 C ATOM 521 OG SER A 397 -1.278 4.283 -3.308 1.00 0.00 O ATOM 0 H SER A 397 -3.347 2.127 -1.037 1.00 0.00 H new ATOM 0 HA SER A 397 -0.741 2.056 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.917 3.917 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.518 4.576 -1.274 1.00 0.00 H new ATOM 0 HG SER A 397 -1.667 5.141 -3.578 1.00 0.00 H new ATOM 527 N HIS A 398 0.735 2.944 -0.577 1.00 0.00 N ATOM 528 CA HIS A 398 1.658 2.949 0.593 1.00 0.00 C ATOM 529 C HIS A 398 2.468 4.246 0.632 1.00 0.00 C ATOM 530 O HIS A 398 2.626 4.898 -0.378 1.00 0.00 O ATOM 531 CB HIS A 398 2.583 1.748 0.373 1.00 0.00 C ATOM 532 CG HIS A 398 1.780 0.472 0.363 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.390 -0.151 -0.816 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.292 -0.314 1.379 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.698 -1.260 -0.483 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.610 -1.406 0.846 1.00 0.00 N ATOM 0 H HIS A 398 1.123 3.336 -1.435 1.00 0.00 H new ATOM 0 HA HIS A 398 1.120 2.886 1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.117 1.858 -0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.334 1.708 1.162 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.591 0.172 -1.762 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.418 -0.115 2.433 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.268 -1.945 -1.199 1.00 0.00 H new ATOM 544 N PRO A 399 2.977 4.587 1.799 1.00 0.00 N ATOM 545 CA PRO A 399 3.796 5.820 1.927 1.00 0.00 C ATOM 546 C PRO A 399 5.039 5.657 1.043 1.00 0.00 C ATOM 547 O PRO A 399 5.592 4.576 0.957 1.00 0.00 O ATOM 548 CB PRO A 399 4.133 5.870 3.420 1.00 0.00 C ATOM 549 CG PRO A 399 4.015 4.453 3.867 1.00 0.00 C ATOM 550 CD PRO A 399 2.871 3.880 3.081 1.00 0.00 C ATOM 0 HA PRO A 399 3.308 6.741 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.137 6.259 3.589 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.445 6.518 3.963 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.937 3.903 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.824 4.394 4.938 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.964 2.801 2.958 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.913 4.064 3.567 1.00 0.00 H new ATOM 558 N GLY A 400 5.454 6.689 0.344 1.00 0.00 N ATOM 559 CA GLY A 400 6.621 6.537 -0.571 1.00 0.00 C ATOM 560 C GLY A 400 6.127 6.302 -2.020 1.00 0.00 C ATOM 561 O GLY A 400 6.926 6.231 -2.935 1.00 0.00 O ATOM 0 H GLY A 400 5.037 7.619 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.245 7.430 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.241 5.700 -0.248 1.00 0.00 H new ATOM 565 N ASP A 401 4.819 6.203 -2.252 1.00 0.00 N ATOM 566 CA ASP A 401 4.319 6.004 -3.640 1.00 0.00 C ATOM 567 C ASP A 401 3.631 7.295 -4.098 1.00 0.00 C ATOM 568 O ASP A 401 2.923 7.926 -3.336 1.00 0.00 O ATOM 569 CB ASP A 401 3.306 4.855 -3.566 1.00 0.00 C ATOM 570 CG ASP A 401 3.948 3.561 -4.076 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.504 3.588 -5.162 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.869 2.567 -3.373 1.00 0.00 O ATOM 0 H ASP A 401 4.096 6.253 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 401 5.118 5.770 -4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.967 4.723 -2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.426 5.095 -4.163 1.00 0.00 H new ATOM 577 N SER A 402 3.851 7.711 -5.325 1.00 0.00 N ATOM 578 CA SER A 402 3.225 8.995 -5.820 1.00 0.00 C ATOM 579 C SER A 402 1.721 9.107 -5.490 1.00 0.00 C ATOM 580 O SER A 402 1.202 10.207 -5.415 1.00 0.00 O ATOM 581 CB SER A 402 3.419 9.006 -7.343 1.00 0.00 C ATOM 582 OG SER A 402 4.573 9.773 -7.657 1.00 0.00 O ATOM 0 H SER A 402 4.433 7.224 -6.006 1.00 0.00 H new ATOM 0 HA SER A 402 3.702 9.841 -5.325 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.531 7.988 -7.716 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.541 9.429 -7.831 1.00 0.00 H new ATOM 0 HG SER A 402 4.705 9.783 -8.628 1.00 0.00 H new ATOM 588 N ASP A 403 1.001 8.012 -5.317 1.00 0.00 N ATOM 589 CA ASP A 403 -0.465 8.139 -5.027 1.00 0.00 C ATOM 590 C ASP A 403 -0.822 7.835 -3.558 1.00 0.00 C ATOM 591 O ASP A 403 -1.988 7.672 -3.249 1.00 0.00 O ATOM 592 CB ASP A 403 -1.149 7.133 -5.956 1.00 0.00 C ATOM 593 CG ASP A 403 -0.848 7.496 -7.413 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.311 8.536 -7.851 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.158 6.728 -8.063 1.00 0.00 O ATOM 0 H ASP A 403 1.360 7.058 -5.364 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.792 9.165 -5.194 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.795 6.125 -5.741 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.225 7.137 -5.784 1.00 0.00 H new ATOM 600 N TYR A 404 0.135 7.754 -2.641 1.00 0.00 N ATOM 601 CA TYR A 404 -0.230 7.460 -1.198 1.00 0.00 C ATOM 602 C TYR A 404 -1.343 8.415 -0.733 1.00 0.00 C ATOM 603 O TYR A 404 -1.303 9.600 -1.008 1.00 0.00 O ATOM 604 CB TYR A 404 1.042 7.689 -0.361 1.00 0.00 C ATOM 605 CG TYR A 404 0.798 7.297 1.083 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.201 6.044 1.397 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.174 8.183 2.130 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.019 5.679 2.755 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.955 7.818 3.487 1.00 0.00 C ATOM 610 CZ TYR A 404 0.359 6.567 3.799 1.00 0.00 C ATOM 611 OH TYR A 404 0.148 6.213 5.117 1.00 0.00 O ATOM 0 H TYR A 404 1.131 7.876 -2.823 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.594 6.439 -1.086 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.865 7.103 -0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.338 8.737 -0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.085 5.369 0.604 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.627 9.135 1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.473 4.728 2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.242 8.492 4.280 1.00 0.00 H new ATOM 0 HH TYR A 404 0.464 6.932 5.703 1.00 0.00 H new