USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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 357 CYS SG : rot 100:sc= 0.214 USER MOD Set 1.2: A 360 CYS SG : rot -54:sc= 1.01 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.531 K(o=1.4,f=-4.7!) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.351 K(o=1.4,f=-0.11) USER MOD Single : A 354 GLN : amide:sc= -0.0668 X(o=-0.067,f=0) USER MOD Single : A 362 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 371 ASN : amide:sc= -1.02 K(o=-1,f=-3.8!) USER MOD Single : A 374 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.667 -13.329 -4.926 1.00 0.00 N ATOM 151 CA GLN A 354 -2.051 -12.293 -3.974 1.00 0.00 C ATOM 152 C GLN A 354 -1.084 -11.116 -4.032 1.00 0.00 C ATOM 153 O GLN A 354 -0.109 -11.136 -4.783 1.00 0.00 O ATOM 154 CB GLN A 354 -2.093 -12.865 -2.556 1.00 0.00 C ATOM 155 CG GLN A 354 -0.721 -13.197 -1.992 1.00 0.00 C ATOM 156 CD GLN A 354 -0.769 -14.294 -0.948 1.00 0.00 C ATOM 157 OE1 GLN A 354 -0.075 -15.305 -1.060 1.00 0.00 O ATOM 158 NE2 GLN A 354 -1.591 -14.101 0.077 1.00 0.00 N ATOM 0 HA GLN A 354 -3.045 -11.936 -4.244 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.583 -12.147 -1.898 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.705 -13.767 -2.555 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.063 -13.503 -2.805 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.287 -12.300 -1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -2.148 -13.248 0.130 1.00 0.00 H new ATOM 0 HE22 GLN A 354 -1.665 -14.805 0.811 1.00 0.00 H new ATOM 167 N VAL A 355 -1.360 -10.089 -3.234 1.00 0.00 N ATOM 168 CA VAL A 355 -0.514 -8.903 -3.193 1.00 0.00 C ATOM 169 C VAL A 355 0.353 -8.888 -1.939 1.00 0.00 C ATOM 170 O VAL A 355 -0.082 -9.308 -0.867 1.00 0.00 O ATOM 171 CB VAL A 355 -1.354 -7.613 -3.239 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.454 -6.387 -3.194 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.233 -7.593 -4.480 1.00 0.00 C ATOM 0 H VAL A 355 -2.164 -10.055 -2.607 1.00 0.00 H new ATOM 0 HA VAL A 355 0.128 -8.942 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.002 -7.591 -2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.066 -5.485 -3.227 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.128 -6.397 -2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.221 -6.400 -4.050 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.819 -6.674 -4.496 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.606 -7.639 -5.371 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.904 -8.452 -4.464 1.00 0.00 H new ATOM 183 N ALA A 356 1.581 -8.399 -2.081 1.00 0.00 N ATOM 184 CA ALA A 356 2.508 -8.327 -0.959 1.00 0.00 C ATOM 185 C ALA A 356 3.206 -6.972 -0.910 1.00 0.00 C ATOM 186 O ALA A 356 4.246 -6.774 -1.538 1.00 0.00 O ATOM 187 CB ALA A 356 3.533 -9.448 -1.048 1.00 0.00 C ATOM 0 H ALA A 356 1.956 -8.047 -2.962 1.00 0.00 H new ATOM 0 HA ALA A 356 1.936 -8.445 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.219 -9.382 -0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.022 -10.411 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.093 -9.356 -1.978 1.00 0.00 H new ATOM 193 N CYS A 357 2.626 -6.040 -0.160 1.00 0.00 N ATOM 194 CA CYS A 357 3.191 -4.702 -0.030 1.00 0.00 C ATOM 195 C CYS A 357 4.657 -4.769 0.386 1.00 0.00 C ATOM 196 O CYS A 357 4.974 -5.109 1.526 1.00 0.00 O ATOM 197 CB CYS A 357 2.396 -3.888 0.992 1.00 0.00 C ATOM 198 SG CYS A 357 2.736 -2.099 0.944 1.00 0.00 S ATOM 0 H CYS A 357 1.765 -6.187 0.367 1.00 0.00 H new ATOM 0 HA CYS A 357 3.130 -4.212 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.332 -4.049 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.618 -4.263 1.991 1.00 0.00 H new ATOM 0 HG CYS A 357 1.793 -1.496 0.283 1.00 0.00 H new ATOM 203 N GLU A 358 5.547 -4.442 -0.546 1.00 0.00 N ATOM 204 CA GLU A 358 6.980 -4.466 -0.275 1.00 0.00 C ATOM 205 C GLU A 358 7.408 -3.222 0.498 1.00 0.00 C ATOM 206 O GLU A 358 8.412 -3.236 1.211 1.00 0.00 O ATOM 207 CB GLU A 358 7.767 -4.564 -1.583 1.00 0.00 C ATOM 208 CG GLU A 358 9.230 -4.926 -1.388 1.00 0.00 C ATOM 209 CD GLU A 358 9.419 -6.354 -0.913 1.00 0.00 C ATOM 210 OE1 GLU A 358 8.405 -7.068 -0.766 1.00 0.00 O ATOM 211 OE2 GLU A 358 10.579 -6.756 -0.689 1.00 0.00 O ATOM 0 H GLU A 358 5.301 -4.158 -1.494 1.00 0.00 H new ATOM 0 HA GLU A 358 7.194 -5.343 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.299 -5.311 -2.224 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.704 -3.610 -2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 358 9.764 -4.786 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 358 9.676 -4.244 -0.664 1.00 0.00 H new ATOM 218 N ILE A 359 6.641 -2.147 0.349 1.00 0.00 N ATOM 219 CA ILE A 359 6.940 -0.895 1.033 1.00 0.00 C ATOM 220 C ILE A 359 7.140 -1.119 2.528 1.00 0.00 C ATOM 221 O ILE A 359 8.192 -0.795 3.080 1.00 0.00 O ATOM 222 CB ILE A 359 5.820 0.141 0.826 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.617 0.415 -0.666 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.146 1.429 1.567 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.406 1.270 -0.964 1.00 0.00 C ATOM 0 H ILE A 359 5.808 -2.118 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 359 7.863 -0.511 0.599 1.00 0.00 H new ATOM 0 HB ILE A 359 4.892 -0.263 1.231 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.506 0.908 -1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.519 -0.535 -1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.345 2.151 1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.244 1.221 2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.083 1.839 1.189 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.325 1.423 -2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.509 0.770 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.510 2.235 -0.467 1.00 0.00 H new ATOM 237 N CYS A 360 6.124 -1.676 3.178 1.00 0.00 N ATOM 238 CA CYS A 360 6.188 -1.946 4.610 1.00 0.00 C ATOM 239 C CYS A 360 6.416 -3.431 4.874 1.00 0.00 C ATOM 240 O CYS A 360 7.084 -3.806 5.836 1.00 0.00 O ATOM 241 CB CYS A 360 4.898 -1.487 5.294 1.00 0.00 C ATOM 242 SG CYS A 360 3.387 -2.248 4.619 1.00 0.00 S ATOM 0 H CYS A 360 5.246 -1.949 2.736 1.00 0.00 H new ATOM 0 HA CYS A 360 7.029 -1.389 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.963 -1.715 6.358 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.818 -0.404 5.204 1.00 0.00 H new ATOM 0 HG CYS A 360 3.346 -2.064 3.333 1.00 0.00 H new ATOM 247 N GLY A 361 5.854 -4.273 4.011 1.00 0.00 N ATOM 248 CA GLY A 361 6.008 -5.708 4.168 1.00 0.00 C ATOM 249 C GLY A 361 4.772 -6.362 4.755 1.00 0.00 C ATOM 250 O GLY A 361 4.827 -6.959 5.830 1.00 0.00 O ATOM 0 H GLY A 361 5.295 -3.987 3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.226 -6.155 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.863 -5.910 4.812 1.00 0.00 H new ATOM 254 N LYS A 362 3.653 -6.250 4.048 1.00 0.00 N ATOM 255 CA LYS A 362 2.398 -6.835 4.503 1.00 0.00 C ATOM 256 C LYS A 362 1.658 -7.503 3.349 1.00 0.00 C ATOM 257 O LYS A 362 1.650 -6.994 2.227 1.00 0.00 O ATOM 258 CB LYS A 362 1.511 -5.760 5.137 1.00 0.00 C ATOM 259 CG LYS A 362 1.972 -5.328 6.518 1.00 0.00 C ATOM 260 CD LYS A 362 0.960 -4.408 7.181 1.00 0.00 C ATOM 261 CE LYS A 362 1.636 -3.423 8.122 1.00 0.00 C ATOM 262 NZ LYS A 362 2.225 -4.103 9.309 1.00 0.00 N ATOM 0 H LYS A 362 3.590 -5.759 3.156 1.00 0.00 H new ATOM 0 HA LYS A 362 2.630 -7.594 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.486 -4.889 4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.490 -6.137 5.205 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.129 -6.208 7.142 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.932 -4.818 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.407 -3.862 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.234 -5.003 7.735 1.00 0.00 H new ATOM 0 HE2 LYS A 362 2.419 -2.887 7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.910 -2.680 8.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 2.676 -3.397 9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 1.474 -4.594 9.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 2.936 -4.794 8.996 1.00 0.00 H new ATOM 276 N ILE A 363 1.037 -8.644 3.631 1.00 0.00 N ATOM 277 CA ILE A 363 0.293 -9.379 2.616 1.00 0.00 C ATOM 278 C ILE A 363 -1.170 -8.950 2.588 1.00 0.00 C ATOM 279 O ILE A 363 -1.808 -8.814 3.632 1.00 0.00 O ATOM 280 CB ILE A 363 0.366 -10.899 2.856 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.824 -11.359 2.913 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.388 -11.644 1.764 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.585 -11.115 1.628 1.00 0.00 C ATOM 0 H ILE A 363 1.035 -9.079 4.554 1.00 0.00 H new ATOM 0 HA ILE A 363 0.755 -9.148 1.656 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.104 -11.124 3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.328 -10.841 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.852 -12.423 3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.328 -12.717 1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.433 -11.334 1.767 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.056 -11.416 0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.611 -11.465 1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.104 -11.655 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.588 -10.048 1.404 1.00 0.00 H new ATOM 295 N PHE A 364 -1.695 -8.739 1.386 1.00 0.00 N ATOM 296 CA PHE A 364 -3.084 -8.325 1.221 1.00 0.00 C ATOM 297 C PHE A 364 -3.820 -9.260 0.265 1.00 0.00 C ATOM 298 O PHE A 364 -3.203 -9.924 -0.569 1.00 0.00 O ATOM 299 CB PHE A 364 -3.152 -6.888 0.700 1.00 0.00 C ATOM 300 CG PHE A 364 -2.636 -5.871 1.678 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.458 -5.372 2.677 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.330 -5.415 1.600 1.00 0.00 C ATOM 303 CE1 PHE A 364 -2.986 -4.436 3.577 1.00 0.00 C ATOM 304 CE2 PHE A 364 -0.853 -4.480 2.498 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.681 -3.990 3.489 1.00 0.00 C ATOM 0 H PHE A 364 -1.180 -8.848 0.512 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.570 -8.374 2.196 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.577 -6.817 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.186 -6.649 0.451 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.478 -5.719 2.752 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.677 -5.795 0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.637 -4.053 4.349 1.00 0.00 H new ATOM 0 HE2 PHE A 364 0.167 -4.132 2.425 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.310 -3.260 4.193 1.00 0.00 H new ATOM 315 N ARG A 365 -5.142 -9.306 0.392 1.00 0.00 N ATOM 316 CA ARG A 365 -5.962 -10.160 -0.459 1.00 0.00 C ATOM 317 C ARG A 365 -5.831 -9.754 -1.924 1.00 0.00 C ATOM 318 O ARG A 365 -5.364 -10.533 -2.755 1.00 0.00 O ATOM 319 CB ARG A 365 -7.428 -10.088 -0.028 1.00 0.00 C ATOM 320 CG ARG A 365 -8.258 -11.274 -0.491 1.00 0.00 C ATOM 321 CD ARG A 365 -7.870 -12.547 0.245 1.00 0.00 C ATOM 322 NE ARG A 365 -8.099 -12.439 1.683 1.00 0.00 N ATOM 323 CZ ARG A 365 -7.831 -13.413 2.546 1.00 0.00 C ATOM 324 NH1 ARG A 365 -7.327 -14.562 2.117 1.00 0.00 N ATOM 325 NH2 ARG A 365 -8.068 -13.240 3.840 1.00 0.00 N ATOM 0 H ARG A 365 -5.668 -8.762 1.076 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.608 -11.185 -0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.476 -10.024 1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.869 -9.172 -0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -9.315 -11.066 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.124 -11.417 -1.563 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -8.444 -13.384 -0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -6.818 -12.766 0.061 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.486 -11.568 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -7.144 -14.699 1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -7.122 -15.309 2.781 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -8.457 -12.358 4.174 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -7.862 -13.989 4.501 1.00 0.00 H new ATOM 339 N ASP A 366 -6.246 -8.530 -2.233 1.00 0.00 N ATOM 340 CA ASP A 366 -6.175 -8.021 -3.597 1.00 0.00 C ATOM 341 C ASP A 366 -5.645 -6.591 -3.616 1.00 0.00 C ATOM 342 O ASP A 366 -5.360 -6.009 -2.569 1.00 0.00 O ATOM 343 CB ASP A 366 -7.554 -8.075 -4.257 1.00 0.00 C ATOM 344 CG ASP A 366 -8.286 -9.370 -3.964 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.933 -9.457 -2.899 1.00 0.00 O ATOM 346 OD2 ASP A 366 -8.211 -10.296 -4.798 1.00 0.00 O ATOM 0 H ASP A 366 -6.635 -7.872 -1.557 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.487 -8.653 -4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.154 -7.235 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.442 -7.960 -5.335 1.00 0.00 H new ATOM 351 N VAL A 367 -5.513 -6.029 -4.814 1.00 0.00 N ATOM 352 CA VAL A 367 -5.016 -4.667 -4.969 1.00 0.00 C ATOM 353 C VAL A 367 -6.002 -3.654 -4.399 1.00 0.00 C ATOM 354 O VAL A 367 -5.614 -2.564 -3.979 1.00 0.00 O ATOM 355 CB VAL A 367 -4.751 -4.332 -6.449 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.242 -2.906 -6.591 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.764 -5.322 -7.051 1.00 0.00 C ATOM 0 H VAL A 367 -5.743 -6.496 -5.691 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.078 -4.607 -4.417 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.691 -4.413 -6.996 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.060 -2.688 -7.643 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.987 -2.213 -6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.313 -2.794 -6.032 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.588 -5.070 -8.097 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.823 -5.276 -6.504 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.173 -6.330 -6.984 1.00 0.00 H new ATOM 367 N TYR A 368 -7.278 -4.022 -4.386 1.00 0.00 N ATOM 368 CA TYR A 368 -8.321 -3.145 -3.869 1.00 0.00 C ATOM 369 C TYR A 368 -7.971 -2.648 -2.469 1.00 0.00 C ATOM 370 O TYR A 368 -8.356 -1.548 -2.073 1.00 0.00 O ATOM 371 CB TYR A 368 -9.665 -3.876 -3.841 1.00 0.00 C ATOM 372 CG TYR A 368 -10.848 -2.960 -3.622 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.170 -2.501 -2.351 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.643 -2.553 -4.686 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.251 -1.665 -2.146 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.725 -1.716 -4.491 1.00 0.00 C ATOM 377 CZ TYR A 368 -13.025 -1.276 -3.219 1.00 0.00 C ATOM 378 OH TYR A 368 -14.101 -0.442 -3.019 1.00 0.00 O ATOM 0 H TYR A 368 -7.615 -4.922 -4.728 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.397 -2.284 -4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.799 -4.409 -4.782 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.645 -4.625 -3.050 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.565 -2.803 -1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.411 -2.897 -5.683 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.488 -1.318 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.332 -1.408 -5.330 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.540 -0.263 -3.877 1.00 0.00 H new ATOM 388 N HIS A 369 -7.236 -3.468 -1.724 1.00 0.00 N ATOM 389 CA HIS A 369 -6.832 -3.114 -0.369 1.00 0.00 C ATOM 390 C HIS A 369 -5.495 -2.378 -0.376 1.00 0.00 C ATOM 391 O HIS A 369 -5.254 -1.498 0.452 1.00 0.00 O ATOM 392 CB HIS A 369 -6.733 -4.367 0.501 1.00 0.00 C ATOM 393 CG HIS A 369 -8.040 -5.076 0.681 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.245 -4.415 0.800 1.00 0.00 N ATOM 395 CD2 HIS A 369 -8.328 -6.396 0.761 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.216 -5.297 0.946 1.00 0.00 C ATOM 397 NE2 HIS A 369 -9.687 -6.507 0.926 1.00 0.00 N ATOM 0 H HIS A 369 -6.908 -4.382 -2.036 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.590 -2.451 0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.015 -5.054 0.054 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.342 -4.090 1.480 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -7.621 -7.210 0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.265 -5.068 1.062 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.204 -7.382 1.018 1.00 0.00 H new ATOM 405 N LEU A 370 -4.629 -2.745 -1.314 1.00 0.00 N ATOM 406 CA LEU A 370 -3.315 -2.121 -1.428 1.00 0.00 C ATOM 407 C LEU A 370 -3.441 -0.662 -1.855 1.00 0.00 C ATOM 408 O LEU A 370 -2.732 0.207 -1.348 1.00 0.00 O ATOM 409 CB LEU A 370 -2.451 -2.885 -2.433 1.00 0.00 C ATOM 410 CG LEU A 370 -1.170 -2.184 -2.887 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.316 -1.804 -1.687 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.387 -3.071 -3.843 1.00 0.00 C ATOM 0 H LEU A 370 -4.813 -3.471 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 370 -2.838 -2.155 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.180 -3.845 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.056 -3.098 -3.314 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.445 -1.271 -3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.591 -1.306 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.877 -1.130 -1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.049 -2.703 -1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.521 -2.556 -4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.122 -4.002 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -0.998 -3.292 -4.718 1.00 0.00 H new ATOM 424 N ASN A 371 -4.350 -0.400 -2.788 1.00 0.00 N ATOM 425 CA ASN A 371 -4.570 0.955 -3.282 1.00 0.00 C ATOM 426 C ASN A 371 -4.802 1.924 -2.126 1.00 0.00 C ATOM 427 O ASN A 371 -4.138 2.956 -2.026 1.00 0.00 O ATOM 428 CB ASN A 371 -5.767 0.984 -4.235 1.00 0.00 C ATOM 429 CG ASN A 371 -5.428 0.432 -5.606 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.330 -0.078 -5.828 1.00 0.00 O ATOM 431 ND2 ASN A 371 -6.373 0.533 -6.534 1.00 0.00 N ATOM 0 H ASN A 371 -4.946 -1.108 -3.217 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.676 1.269 -3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.584 0.405 -3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.122 2.009 -4.337 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -6.203 0.180 -7.476 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.269 0.964 -6.305 1.00 0.00 H new ATOM 438 N ARG A 372 -5.748 1.584 -1.257 1.00 0.00 N ATOM 439 CA ARG A 372 -6.068 2.424 -0.109 1.00 0.00 C ATOM 440 C ARG A 372 -4.953 2.370 0.932 1.00 0.00 C ATOM 441 O ARG A 372 -4.663 3.364 1.599 1.00 0.00 O ATOM 442 CB ARG A 372 -7.389 1.981 0.521 1.00 0.00 C ATOM 443 CG ARG A 372 -8.029 3.041 1.404 1.00 0.00 C ATOM 444 CD ARG A 372 -7.559 2.924 2.845 1.00 0.00 C ATOM 445 NE ARG A 372 -7.595 4.208 3.539 1.00 0.00 N ATOM 446 CZ ARG A 372 -8.719 4.838 3.863 1.00 0.00 C ATOM 447 NH1 ARG A 372 -9.893 4.303 3.557 1.00 0.00 N ATOM 448 NH2 ARG A 372 -8.670 6.004 4.494 1.00 0.00 N ATOM 0 H ARG A 372 -6.306 0.733 -1.326 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.166 3.452 -0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.087 1.711 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.216 1.083 1.114 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.785 4.032 1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -9.114 2.942 1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -8.188 2.208 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -6.543 2.530 2.864 1.00 0.00 H new ATOM 0 HE ARG A 372 -6.708 4.646 3.789 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -9.934 3.407 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -10.755 4.788 3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -7.768 6.418 4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -9.534 6.486 4.742 1.00 0.00 H new ATOM 462 N HIS A 373 -4.330 1.203 1.065 1.00 0.00 N ATOM 463 CA HIS A 373 -3.247 1.019 2.024 1.00 0.00 C ATOM 464 C HIS A 373 -2.051 1.897 1.668 1.00 0.00 C ATOM 465 O HIS A 373 -1.269 2.282 2.537 1.00 0.00 O ATOM 466 CB HIS A 373 -2.821 -0.448 2.069 1.00 0.00 C ATOM 467 CG HIS A 373 -1.593 -0.691 2.893 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.586 -0.625 4.270 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.328 -1.002 2.525 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.369 -0.883 4.714 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.413 -1.116 3.676 1.00 0.00 N ATOM 0 H HIS A 373 -4.557 0.371 0.521 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.612 1.314 3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.641 -1.044 2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.641 -0.797 1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.031 -1.136 1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 373 -0.065 -0.900 5.750 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.406 -1.344 3.721 1.00 0.00 H new ATOM 479 N LYS A 374 -1.915 2.210 0.384 1.00 0.00 N ATOM 480 CA LYS A 374 -0.815 3.043 -0.089 1.00 0.00 C ATOM 481 C LYS A 374 -1.039 4.504 0.288 1.00 0.00 C ATOM 482 O LYS A 374 -0.085 5.262 0.472 1.00 0.00 O ATOM 483 CB LYS A 374 -0.666 2.914 -1.606 1.00 0.00 C ATOM 484 CG LYS A 374 -0.036 1.604 -2.046 1.00 0.00 C ATOM 485 CD LYS A 374 -0.547 1.170 -3.410 1.00 0.00 C ATOM 486 CE LYS A 374 -0.184 2.180 -4.488 1.00 0.00 C ATOM 487 NZ LYS A 374 -0.102 1.549 -5.834 1.00 0.00 N ATOM 0 H LYS A 374 -2.553 1.899 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 374 0.101 2.698 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.649 3.008 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.059 3.741 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 374 1.048 1.714 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.254 0.829 -1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.126 0.197 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -1.630 1.049 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -0.928 2.976 -4.505 1.00 0.00 H new ATOM 0 HE3 LYS A 374 0.773 2.643 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 0.148 2.270 -6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 0.626 0.806 -5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.022 1.130 -6.077 1.00 0.00 H new ATOM 501 N LEU A 375 -2.304 4.894 0.403 1.00 0.00 N ATOM 502 CA LEU A 375 -2.652 6.265 0.760 1.00 0.00 C ATOM 503 C LEU A 375 -1.983 6.674 2.068 1.00 0.00 C ATOM 504 O LEU A 375 -1.721 7.854 2.301 1.00 0.00 O ATOM 505 CB LEU A 375 -4.170 6.411 0.883 1.00 0.00 C ATOM 506 CG LEU A 375 -4.966 6.258 -0.413 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.459 6.244 -0.124 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.620 7.375 -1.387 1.00 0.00 C ATOM 0 H LEU A 375 -3.105 4.281 0.254 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.293 6.923 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.530 5.669 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.388 7.392 1.306 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.697 5.307 -0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -7.009 6.134 -1.058 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.694 5.409 0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.745 7.179 0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -5.196 7.250 -2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.860 8.338 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.556 7.338 -1.619 1.00 0.00 H new ATOM 520 N SER A 376 -1.707 5.691 2.919 1.00 0.00 N ATOM 521 CA SER A 376 -1.069 5.948 4.204 1.00 0.00 C ATOM 522 C SER A 376 0.434 6.149 4.035 1.00 0.00 C ATOM 523 O SER A 376 1.042 6.974 4.717 1.00 0.00 O ATOM 524 CB SER A 376 -1.335 4.792 5.170 1.00 0.00 C ATOM 525 OG SER A 376 -0.535 4.905 6.334 1.00 0.00 O ATOM 0 H SER A 376 -1.916 4.709 2.741 1.00 0.00 H new ATOM 0 HA SER A 376 -1.496 6.862 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.389 4.782 5.449 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.128 3.844 4.673 1.00 0.00 H new ATOM 0 HG SER A 376 -0.725 4.155 6.936 1.00 0.00 H new ATOM 531 N HIS A 377 1.027 5.387 3.121 1.00 0.00 N ATOM 532 CA HIS A 377 2.459 5.480 2.861 1.00 0.00 C ATOM 533 C HIS A 377 2.810 6.824 2.228 1.00 0.00 C ATOM 534 O HIS A 377 1.926 7.611 1.890 1.00 0.00 O ATOM 535 CB HIS A 377 2.908 4.341 1.946 1.00 0.00 C ATOM 536 CG HIS A 377 2.897 2.999 2.611 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.259 2.809 3.928 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.563 1.777 2.134 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.150 1.528 4.232 1.00 0.00 C ATOM 540 NE2 HIS A 377 2.729 0.880 3.161 1.00 0.00 N ATOM 0 H HIS A 377 0.538 4.699 2.549 1.00 0.00 H new ATOM 0 HA HIS A 377 2.982 5.398 3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.257 4.310 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.915 4.551 1.586 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.563 3.543 4.568 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.228 1.550 1.133 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.368 1.086 5.193 1.00 0.00 H new