USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 198 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 371 ASN : amide:sc= -0.0763 K(o=-0.11,f=-6.2!) USER MOD Set 1.2: A 374 LYS NZ :NH3+ 144:sc= -0.0366 (180deg=-1.1) USER MOD Set 2.1: A 357 CYS SG : rot 70:sc= -0.364 USER MOD Set 2.2: A 360 CYS SG : rot -47:sc= -0.0545 USER MOD Set 2.3: A 362 LYS NZ :NH3+ -170:sc= -0.206 (180deg=0) USER MOD Set 2.4: A 373 HIS : no HD1:sc= -0.632 K(o=-4,f=-7.6) USER MOD Set 2.5: A 377 HIS : no HE2:sc= -2.74 K(o=-4,f=-7.3) USER MOD Single : A 354 GLN : amide:sc= -0.798 K(o=-0.8,f=-1.5!) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= -0.0759 X(o=-0.076,f=-0.28) USER MOD Single : A 376 SER OG : rot 180:sc= 0.0296 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -0.781 -13.677 -4.855 1.00 0.00 N ATOM 151 CA GLN A 354 -1.375 -12.715 -3.935 1.00 0.00 C ATOM 152 C GLN A 354 -0.597 -11.403 -3.942 1.00 0.00 C ATOM 153 O GLN A 354 0.492 -11.318 -4.510 1.00 0.00 O ATOM 154 CB GLN A 354 -1.414 -13.290 -2.518 1.00 0.00 C ATOM 155 CG GLN A 354 -0.056 -13.324 -1.837 1.00 0.00 C ATOM 156 CD GLN A 354 -0.044 -14.202 -0.601 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.007 -14.917 -0.324 1.00 0.00 O ATOM 158 NE2 GLN A 354 1.051 -14.153 0.150 1.00 0.00 N ATOM 0 HA GLN A 354 -2.394 -12.514 -4.267 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.100 -12.697 -1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -1.817 -14.302 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.691 -13.687 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 354 0.233 -12.310 -1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.826 -13.546 -0.117 1.00 0.00 H new ATOM 0 HE22 GLN A 354 1.117 -14.722 0.994 1.00 0.00 H new ATOM 167 N VAL A 355 -1.163 -10.382 -3.308 1.00 0.00 N ATOM 168 CA VAL A 355 -0.523 -9.073 -3.240 1.00 0.00 C ATOM 169 C VAL A 355 0.252 -8.907 -1.938 1.00 0.00 C ATOM 170 O VAL A 355 -0.232 -9.269 -0.866 1.00 0.00 O ATOM 171 CB VAL A 355 -1.555 -7.936 -3.360 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.855 -6.591 -3.478 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.475 -8.175 -4.548 1.00 0.00 C ATOM 0 H VAL A 355 -2.064 -10.435 -2.833 1.00 0.00 H new ATOM 0 HA VAL A 355 0.169 -9.015 -4.081 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.164 -7.923 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.600 -5.799 -3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.243 -6.421 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.220 -6.588 -4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.198 -7.362 -4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.884 -8.215 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.003 -9.119 -4.415 1.00 0.00 H new ATOM 183 N ALA A 356 1.457 -8.357 -2.038 1.00 0.00 N ATOM 184 CA ALA A 356 2.298 -8.140 -0.868 1.00 0.00 C ATOM 185 C ALA A 356 3.009 -6.793 -0.945 1.00 0.00 C ATOM 186 O ALA A 356 3.867 -6.580 -1.803 1.00 0.00 O ATOM 187 CB ALA A 356 3.311 -9.266 -0.730 1.00 0.00 C ATOM 0 H ALA A 356 1.873 -8.053 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 356 1.657 -8.133 0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 356 3.932 -9.091 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.787 -10.215 -0.620 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.941 -9.300 -1.619 1.00 0.00 H new ATOM 193 N CYS A 357 2.648 -5.886 -0.044 1.00 0.00 N ATOM 194 CA CYS A 357 3.250 -4.559 -0.010 1.00 0.00 C ATOM 195 C CYS A 357 4.722 -4.639 0.385 1.00 0.00 C ATOM 196 O CYS A 357 5.052 -4.993 1.516 1.00 0.00 O ATOM 197 CB CYS A 357 2.496 -3.659 0.971 1.00 0.00 C ATOM 198 SG CYS A 357 2.866 -1.884 0.788 1.00 0.00 S ATOM 0 H CYS A 357 1.941 -6.046 0.673 1.00 0.00 H new ATOM 0 HA CYS A 357 3.183 -4.132 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.425 -3.811 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.737 -3.966 1.989 1.00 0.00 H new ATOM 0 HG CYS A 357 2.357 -1.447 -0.326 1.00 0.00 H new ATOM 203 N GLU A 358 5.600 -4.307 -0.556 1.00 0.00 N ATOM 204 CA GLU A 358 7.036 -4.343 -0.306 1.00 0.00 C ATOM 205 C GLU A 358 7.487 -3.098 0.453 1.00 0.00 C ATOM 206 O GLU A 358 8.514 -3.111 1.133 1.00 0.00 O ATOM 207 CB GLU A 358 7.803 -4.455 -1.625 1.00 0.00 C ATOM 208 CG GLU A 358 7.666 -3.231 -2.515 1.00 0.00 C ATOM 209 CD GLU A 358 7.812 -3.561 -3.988 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.085 -4.456 -4.469 1.00 0.00 O ATOM 211 OE2 GLU A 358 8.651 -2.925 -4.659 1.00 0.00 O ATOM 0 H GLU A 358 5.342 -4.010 -1.497 1.00 0.00 H new ATOM 0 HA GLU A 358 7.251 -5.219 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 358 8.858 -4.620 -1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.448 -5.331 -2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 358 6.693 -2.770 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.421 -2.496 -2.235 1.00 0.00 H new ATOM 218 N ILE A 359 6.713 -2.025 0.331 1.00 0.00 N ATOM 219 CA ILE A 359 7.033 -0.773 1.005 1.00 0.00 C ATOM 220 C ILE A 359 7.284 -0.998 2.492 1.00 0.00 C ATOM 221 O ILE A 359 8.274 -0.519 3.045 1.00 0.00 O ATOM 222 CB ILE A 359 5.903 0.261 0.837 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.652 0.538 -0.647 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.250 1.548 1.571 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.331 1.222 -0.918 1.00 0.00 C ATOM 0 H ILE A 359 5.860 -1.998 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 359 7.940 -0.387 0.540 1.00 0.00 H new ATOM 0 HB ILE A 359 4.990 -0.146 1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.460 1.159 -1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.683 -0.404 -1.195 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.442 2.269 1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.384 1.337 2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.173 1.961 1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.220 1.387 -1.990 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.516 0.593 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.304 2.180 -0.399 1.00 0.00 H new ATOM 237 N CYS A 360 6.380 -1.730 3.135 1.00 0.00 N ATOM 238 CA CYS A 360 6.503 -2.021 4.558 1.00 0.00 C ATOM 239 C CYS A 360 6.619 -3.524 4.798 1.00 0.00 C ATOM 240 O CYS A 360 7.406 -3.971 5.632 1.00 0.00 O ATOM 241 CB CYS A 360 5.300 -1.463 5.320 1.00 0.00 C ATOM 242 SG CYS A 360 3.689 -1.913 4.598 1.00 0.00 S ATOM 0 H CYS A 360 5.554 -2.133 2.692 1.00 0.00 H new ATOM 0 HA CYS A 360 7.411 -1.541 4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.338 -1.820 6.349 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.379 -0.376 5.357 1.00 0.00 H new ATOM 0 HG CYS A 360 3.719 -1.716 3.313 1.00 0.00 H new ATOM 247 N GLY A 361 5.829 -4.298 4.061 1.00 0.00 N ATOM 248 CA GLY A 361 5.858 -5.742 4.208 1.00 0.00 C ATOM 249 C GLY A 361 4.582 -6.288 4.816 1.00 0.00 C ATOM 250 O GLY A 361 4.520 -6.551 6.017 1.00 0.00 O ATOM 0 H GLY A 361 5.169 -3.951 3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.017 -6.200 3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.705 -6.024 4.834 1.00 0.00 H new ATOM 254 N LYS A 362 3.559 -6.459 3.985 1.00 0.00 N ATOM 255 CA LYS A 362 2.276 -6.977 4.446 1.00 0.00 C ATOM 256 C LYS A 362 1.592 -7.790 3.352 1.00 0.00 C ATOM 257 O LYS A 362 1.604 -7.406 2.182 1.00 0.00 O ATOM 258 CB LYS A 362 1.367 -5.828 4.887 1.00 0.00 C ATOM 259 CG LYS A 362 1.922 -5.025 6.051 1.00 0.00 C ATOM 260 CD LYS A 362 0.811 -4.396 6.874 1.00 0.00 C ATOM 261 CE LYS A 362 -0.023 -3.434 6.042 1.00 0.00 C ATOM 262 NZ LYS A 362 -0.605 -2.343 6.872 1.00 0.00 N ATOM 0 H LYS A 362 3.594 -6.246 2.988 1.00 0.00 H new ATOM 0 HA LYS A 362 2.462 -7.632 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.203 -5.160 4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.394 -6.232 5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.525 -5.673 6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.583 -4.245 5.674 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.169 -5.178 7.279 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.242 -3.865 7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 362 0.597 -3.001 5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.825 -3.982 5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -1.298 -1.810 6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.077 -2.753 7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 0.153 -1.703 7.185 1.00 0.00 H new ATOM 276 N ILE A 363 0.996 -8.912 3.739 1.00 0.00 N ATOM 277 CA ILE A 363 0.305 -9.777 2.790 1.00 0.00 C ATOM 278 C ILE A 363 -1.177 -9.427 2.707 1.00 0.00 C ATOM 279 O ILE A 363 -1.892 -9.465 3.708 1.00 0.00 O ATOM 280 CB ILE A 363 0.450 -11.261 3.173 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.927 -11.632 3.315 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.226 -12.144 2.133 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.712 -11.494 2.029 1.00 0.00 C ATOM 0 H ILE A 363 0.977 -9.244 4.703 1.00 0.00 H new ATOM 0 HA ILE A 363 0.770 -9.614 1.817 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.039 -11.423 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.380 -10.999 4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.002 -12.660 3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.115 -13.191 2.417 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.285 -11.893 2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.238 -11.981 1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.751 -11.774 2.205 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.284 -12.148 1.269 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.668 -10.461 1.685 1.00 0.00 H new ATOM 295 N PHE A 364 -1.632 -9.088 1.505 1.00 0.00 N ATOM 296 CA PHE A 364 -3.030 -8.732 1.290 1.00 0.00 C ATOM 297 C PHE A 364 -3.740 -9.796 0.458 1.00 0.00 C ATOM 298 O PHE A 364 -3.142 -10.803 0.077 1.00 0.00 O ATOM 299 CB PHE A 364 -3.131 -7.373 0.593 1.00 0.00 C ATOM 300 CG PHE A 364 -2.720 -6.221 1.465 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.603 -5.685 2.389 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.451 -5.675 1.361 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.227 -4.624 3.191 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.069 -4.615 2.162 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.958 -4.089 3.078 1.00 0.00 C ATOM 0 H PHE A 364 -1.054 -9.052 0.666 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.517 -8.671 2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.506 -7.384 -0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.158 -7.219 0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.595 -6.101 2.483 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.752 -6.082 0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.925 -4.213 3.906 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.076 -4.199 2.071 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.662 -3.261 3.705 1.00 0.00 H new ATOM 315 N ARG A 365 -5.019 -9.566 0.180 1.00 0.00 N ATOM 316 CA ARG A 365 -5.812 -10.505 -0.604 1.00 0.00 C ATOM 317 C ARG A 365 -5.985 -10.006 -2.036 1.00 0.00 C ATOM 318 O ARG A 365 -6.026 -10.797 -2.979 1.00 0.00 O ATOM 319 CB ARG A 365 -7.182 -10.714 0.044 1.00 0.00 C ATOM 320 CG ARG A 365 -7.153 -11.649 1.241 1.00 0.00 C ATOM 321 CD ARG A 365 -8.480 -11.647 1.983 1.00 0.00 C ATOM 322 NE ARG A 365 -8.808 -10.326 2.514 1.00 0.00 N ATOM 323 CZ ARG A 365 -8.205 -9.789 3.569 1.00 0.00 C ATOM 324 NH1 ARG A 365 -7.250 -10.455 4.202 1.00 0.00 N ATOM 325 NH2 ARG A 365 -8.559 -8.582 3.993 1.00 0.00 N ATOM 0 H ARG A 365 -5.528 -8.737 0.486 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.282 -11.457 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.577 -9.748 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.870 -11.113 -0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -6.923 -12.661 0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -6.355 -11.348 1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.272 -11.974 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -8.439 -12.367 2.801 1.00 0.00 H new ATOM 0 HE ARG A 365 -9.539 -9.787 2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -6.976 -11.383 3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -6.789 -10.040 5.012 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -9.294 -8.067 3.509 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -8.096 -8.170 4.803 1.00 0.00 H new ATOM 339 N ASP A 366 -6.088 -8.691 -2.190 1.00 0.00 N ATOM 340 CA ASP A 366 -6.256 -8.086 -3.507 1.00 0.00 C ATOM 341 C ASP A 366 -5.608 -6.706 -3.558 1.00 0.00 C ATOM 342 O ASP A 366 -5.160 -6.181 -2.538 1.00 0.00 O ATOM 343 CB ASP A 366 -7.741 -7.979 -3.856 1.00 0.00 C ATOM 344 CG ASP A 366 -8.412 -9.335 -3.952 1.00 0.00 C ATOM 345 OD1 ASP A 366 -7.965 -10.161 -4.775 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.385 -9.571 -3.205 1.00 0.00 O ATOM 0 H ASP A 366 -6.058 -8.023 -1.420 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.763 -8.726 -4.239 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.247 -7.379 -3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.851 -7.454 -4.805 1.00 0.00 H new ATOM 351 N VAL A 367 -5.562 -6.124 -4.752 1.00 0.00 N ATOM 352 CA VAL A 367 -4.969 -4.804 -4.936 1.00 0.00 C ATOM 353 C VAL A 367 -5.930 -3.704 -4.501 1.00 0.00 C ATOM 354 O VAL A 367 -5.508 -2.623 -4.091 1.00 0.00 O ATOM 355 CB VAL A 367 -4.568 -4.570 -6.405 1.00 0.00 C ATOM 356 CG1 VAL A 367 -3.955 -3.188 -6.577 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.606 -5.651 -6.873 1.00 0.00 C ATOM 0 H VAL A 367 -5.928 -6.545 -5.606 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.076 -4.768 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.465 -4.623 -7.022 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.678 -3.040 -7.621 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.680 -2.429 -6.283 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.067 -3.103 -5.950 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.333 -5.470 -7.913 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.709 -5.633 -6.254 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.085 -6.626 -6.788 1.00 0.00 H new ATOM 367 N TYR A 368 -7.225 -3.987 -4.593 1.00 0.00 N ATOM 368 CA TYR A 368 -8.247 -3.020 -4.211 1.00 0.00 C ATOM 369 C TYR A 368 -8.055 -2.566 -2.767 1.00 0.00 C ATOM 370 O TYR A 368 -8.442 -1.458 -2.396 1.00 0.00 O ATOM 371 CB TYR A 368 -9.641 -3.625 -4.386 1.00 0.00 C ATOM 372 CG TYR A 368 -10.761 -2.693 -3.982 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.194 -1.685 -4.835 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.385 -2.818 -2.747 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.216 -0.831 -4.470 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.408 -1.969 -2.374 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.820 -0.977 -3.239 1.00 0.00 C ATOM 378 OH TYR A 368 -13.839 -0.128 -2.871 1.00 0.00 O ATOM 0 H TYR A 368 -7.591 -4.878 -4.929 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.151 -2.151 -4.862 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.776 -3.910 -5.429 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.708 -4.538 -3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.723 -1.567 -5.800 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.064 -3.593 -2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.540 -0.053 -5.145 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -12.883 -2.081 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.156 -0.367 -1.975 1.00 0.00 H new ATOM 388 N HIS A 369 -7.453 -3.431 -1.957 1.00 0.00 N ATOM 389 CA HIS A 369 -7.207 -3.119 -0.553 1.00 0.00 C ATOM 390 C HIS A 369 -5.875 -2.395 -0.383 1.00 0.00 C ATOM 391 O HIS A 369 -5.725 -1.550 0.502 1.00 0.00 O ATOM 392 CB HIS A 369 -7.216 -4.399 0.284 1.00 0.00 C ATOM 393 CG HIS A 369 -8.588 -4.945 0.529 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.696 -4.144 0.713 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.030 -6.222 0.617 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.759 -4.904 0.906 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.382 -6.169 0.852 1.00 0.00 N ATOM 0 H HIS A 369 -7.127 -4.353 -2.248 1.00 0.00 H new ATOM 0 HA HIS A 369 -8.004 -2.461 -0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.617 -5.157 -0.220 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.737 -4.200 1.243 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -8.431 -7.115 0.520 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.765 -4.551 1.079 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.996 -6.976 0.966 1.00 0.00 H new ATOM 405 N LEU A 370 -4.912 -2.730 -1.234 1.00 0.00 N ATOM 406 CA LEU A 370 -3.592 -2.111 -1.177 1.00 0.00 C ATOM 407 C LEU A 370 -3.654 -0.653 -1.618 1.00 0.00 C ATOM 408 O LEU A 370 -2.883 0.182 -1.146 1.00 0.00 O ATOM 409 CB LEU A 370 -2.608 -2.881 -2.060 1.00 0.00 C ATOM 410 CG LEU A 370 -1.301 -2.162 -2.393 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.499 -1.897 -1.128 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.482 -2.975 -3.385 1.00 0.00 C ATOM 0 H LEU A 370 -5.020 -3.426 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.247 -2.144 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.366 -3.822 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.109 -3.132 -2.995 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.544 -1.204 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.428 -1.385 -1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -1.083 -1.273 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.267 -2.843 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.445 -2.447 -3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.250 -3.949 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.054 -3.112 -4.303 1.00 0.00 H new ATOM 424 N ASN A 371 -4.579 -0.353 -2.524 1.00 0.00 N ATOM 425 CA ASN A 371 -4.744 1.006 -3.027 1.00 0.00 C ATOM 426 C ASN A 371 -4.885 1.999 -1.877 1.00 0.00 C ATOM 427 O ASN A 371 -4.166 2.997 -1.814 1.00 0.00 O ATOM 428 CB ASN A 371 -5.969 1.089 -3.940 1.00 0.00 C ATOM 429 CG ASN A 371 -5.723 0.456 -5.296 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.578 0.260 -5.704 1.00 0.00 O ATOM 431 ND2 ASN A 371 -6.801 0.135 -6.003 1.00 0.00 N ATOM 0 H ASN A 371 -5.226 -1.032 -2.925 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.854 1.265 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.812 0.594 -3.458 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.248 2.134 -4.075 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -6.699 -0.292 -6.924 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.731 0.316 -5.625 1.00 0.00 H new ATOM 438 N ARG A 372 -5.814 1.717 -0.970 1.00 0.00 N ATOM 439 CA ARG A 372 -6.049 2.585 0.177 1.00 0.00 C ATOM 440 C ARG A 372 -4.849 2.579 1.119 1.00 0.00 C ATOM 441 O ARG A 372 -4.602 3.551 1.834 1.00 0.00 O ATOM 442 CB ARG A 372 -7.304 2.141 0.931 1.00 0.00 C ATOM 443 CG ARG A 372 -7.782 3.148 1.965 1.00 0.00 C ATOM 444 CD ARG A 372 -8.225 4.448 1.314 1.00 0.00 C ATOM 445 NE ARG A 372 -9.268 5.119 2.085 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.536 4.725 2.105 1.00 0.00 C ATOM 447 NH1 ARG A 372 -10.916 3.668 1.400 1.00 0.00 N ATOM 448 NH2 ARG A 372 -11.427 5.387 2.832 1.00 0.00 N ATOM 0 H ARG A 372 -6.416 0.894 -1.007 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.195 3.600 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.105 1.962 0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.103 1.191 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -8.610 2.723 2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -6.980 3.350 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -7.367 5.112 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -8.593 4.243 0.309 1.00 0.00 H new ATOM 0 HE ARG A 372 -9.008 5.935 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -10.234 3.156 0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -11.890 3.367 1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -11.138 6.200 3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -12.401 5.083 2.846 1.00 0.00 H new ATOM 462 N HIS A 373 -4.105 1.478 1.114 1.00 0.00 N ATOM 463 CA HIS A 373 -2.929 1.345 1.968 1.00 0.00 C ATOM 464 C HIS A 373 -1.792 2.230 1.468 1.00 0.00 C ATOM 465 O HIS A 373 -0.975 2.712 2.253 1.00 0.00 O ATOM 466 CB HIS A 373 -2.472 -0.113 2.018 1.00 0.00 C ATOM 467 CG HIS A 373 -1.166 -0.307 2.725 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.060 -0.414 4.096 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.094 -0.415 2.242 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.208 -0.577 4.426 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.930 -0.582 3.320 1.00 0.00 N ATOM 0 H HIS A 373 -4.295 0.665 0.528 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.201 1.667 2.973 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.237 -0.708 2.516 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.385 -0.493 1.000 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.388 -0.377 1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.590 -0.688 5.430 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.943 -0.692 3.274 1.00 0.00 H new ATOM 479 N LYS A 374 -1.744 2.440 0.157 1.00 0.00 N ATOM 480 CA LYS A 374 -0.708 3.267 -0.449 1.00 0.00 C ATOM 481 C LYS A 374 -0.826 4.715 0.017 1.00 0.00 C ATOM 482 O LYS A 374 0.177 5.365 0.317 1.00 0.00 O ATOM 483 CB LYS A 374 -0.802 3.202 -1.975 1.00 0.00 C ATOM 484 CG LYS A 374 -0.450 1.841 -2.549 1.00 0.00 C ATOM 485 CD LYS A 374 0.011 1.946 -3.993 1.00 0.00 C ATOM 486 CE LYS A 374 -0.318 0.685 -4.777 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.753 0.636 -5.173 1.00 0.00 N ATOM 0 H LYS A 374 -2.412 2.048 -0.507 1.00 0.00 H new ATOM 0 HA LYS A 374 0.261 2.880 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.815 3.464 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.136 3.951 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.336 1.384 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -1.318 1.185 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.465 2.805 -4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 374 1.086 2.123 -4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.307 0.639 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -0.078 -0.191 -4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.839 0.199 -6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -2.286 0.073 -4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -2.138 1.602 -5.204 1.00 0.00 H new ATOM 501 N LEU A 375 -2.055 5.214 0.076 1.00 0.00 N ATOM 502 CA LEU A 375 -2.304 6.585 0.508 1.00 0.00 C ATOM 503 C LEU A 375 -1.763 6.820 1.915 1.00 0.00 C ATOM 504 O LEU A 375 -1.338 7.925 2.250 1.00 0.00 O ATOM 505 CB LEU A 375 -3.803 6.889 0.468 1.00 0.00 C ATOM 506 CG LEU A 375 -4.440 6.942 -0.921 1.00 0.00 C ATOM 507 CD1 LEU A 375 -5.923 7.262 -0.815 1.00 0.00 C ATOM 508 CD2 LEU A 375 -3.732 7.967 -1.794 1.00 0.00 C ATOM 0 H LEU A 375 -2.895 4.690 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.785 7.255 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.323 6.132 1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.972 7.847 0.960 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.333 5.963 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.360 7.296 -1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.420 6.491 -0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.053 8.229 -0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.199 7.991 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -3.807 8.952 -1.333 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -2.682 7.694 -1.897 1.00 0.00 H new ATOM 520 N SER A 376 -1.781 5.772 2.733 1.00 0.00 N ATOM 521 CA SER A 376 -1.294 5.865 4.104 1.00 0.00 C ATOM 522 C SER A 376 0.217 6.074 4.130 1.00 0.00 C ATOM 523 O SER A 376 0.744 6.769 5.000 1.00 0.00 O ATOM 524 CB SER A 376 -1.659 4.600 4.884 1.00 0.00 C ATOM 525 OG SER A 376 -2.864 4.033 4.400 1.00 0.00 O ATOM 0 H SER A 376 -2.127 4.849 2.470 1.00 0.00 H new ATOM 0 HA SER A 376 -1.771 6.724 4.576 1.00 0.00 H new ATOM 0 HB2 SER A 376 -0.852 3.872 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.765 4.839 5.942 1.00 0.00 H new ATOM 0 HG SER A 376 -3.075 3.225 4.913 1.00 0.00 H new ATOM 531 N HIS A 377 0.909 5.466 3.172 1.00 0.00 N ATOM 532 CA HIS A 377 2.360 5.585 3.084 1.00 0.00 C ATOM 533 C HIS A 377 2.771 7.029 2.811 1.00 0.00 C ATOM 534 O HIS A 377 1.949 7.855 2.415 1.00 0.00 O ATOM 535 CB HIS A 377 2.903 4.672 1.984 1.00 0.00 C ATOM 536 CG HIS A 377 3.161 3.270 2.443 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.749 2.971 3.654 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.905 2.082 1.847 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.846 1.659 3.782 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.340 1.097 2.699 1.00 0.00 N ATOM 0 H HIS A 377 0.489 4.886 2.446 1.00 0.00 H new ATOM 0 HA HIS A 377 2.783 5.279 4.041 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.193 4.650 1.158 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.830 5.095 1.596 1.00 0.00 H new ATOM 0 HD1 HIS A 377 4.060 3.655 4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.444 1.936 0.881 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.267 1.136 4.628 1.00 0.00 H new