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 357 CYS SG : rot 120:sc= 0.411 USER MOD Set 1.2: A 360 CYS SG : rot -55:sc= 1.04 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.407 K(o=0.83,f=-2.9) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -1.03 K(o=0.83,f=-0.4) USER MOD Single : A 354 GLN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 362 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.014) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc=-0.00102 X(o=-0.001,f=0) USER MOD Single : A 371 ASN : amide:sc= -3.46! C(o=-3.5!,f=-7.7!) USER MOD Single : A 374 LYS NZ :NH3+ -149:sc= -0.231 (180deg=-1.12) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.370 -12.874 -5.616 1.00 0.00 N ATOM 151 CA GLN A 354 -1.825 -12.033 -4.515 1.00 0.00 C ATOM 152 C GLN A 354 -1.033 -10.732 -4.460 1.00 0.00 C ATOM 153 O GLN A 354 -0.135 -10.504 -5.271 1.00 0.00 O ATOM 154 CB GLN A 354 -1.693 -12.781 -3.187 1.00 0.00 C ATOM 155 CG GLN A 354 -0.256 -12.941 -2.719 1.00 0.00 C ATOM 156 CD GLN A 354 -0.058 -14.167 -1.850 1.00 0.00 C ATOM 157 OE1 GLN A 354 0.885 -14.935 -2.046 1.00 0.00 O ATOM 158 NE2 GLN A 354 -0.947 -14.358 -0.882 1.00 0.00 N ATOM 0 HA GLN A 354 -2.874 -11.791 -4.685 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.258 -12.249 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.145 -13.768 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.400 -13.006 -3.587 1.00 0.00 H new ATOM 0 HG3 GLN A 354 0.041 -12.053 -2.161 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -1.713 -13.696 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 354 -0.864 -15.166 -0.265 1.00 0.00 H new ATOM 167 N VAL A 355 -1.371 -9.879 -3.498 1.00 0.00 N ATOM 168 CA VAL A 355 -0.690 -8.599 -3.337 1.00 0.00 C ATOM 169 C VAL A 355 0.297 -8.644 -2.176 1.00 0.00 C ATOM 170 O VAL A 355 0.042 -9.285 -1.156 1.00 0.00 O ATOM 171 CB VAL A 355 -1.694 -7.456 -3.098 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.972 -6.119 -3.018 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.749 -7.436 -4.194 1.00 0.00 C ATOM 0 H VAL A 355 -2.112 -10.051 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.148 -8.410 -4.264 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.195 -7.629 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.697 -5.323 -2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.258 -6.140 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.443 -5.935 -3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.450 -6.622 -4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.267 -7.287 -5.160 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.287 -8.384 -4.199 1.00 0.00 H new ATOM 183 N ALA A 356 1.424 -7.960 -2.338 1.00 0.00 N ATOM 184 CA ALA A 356 2.449 -7.919 -1.302 1.00 0.00 C ATOM 185 C ALA A 356 3.107 -6.545 -1.234 1.00 0.00 C ATOM 186 O ALA A 356 3.776 -6.118 -2.175 1.00 0.00 O ATOM 187 CB ALA A 356 3.495 -8.995 -1.553 1.00 0.00 C ATOM 0 H ALA A 356 1.651 -7.426 -3.177 1.00 0.00 H new ATOM 0 HA ALA A 356 1.969 -8.110 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.254 -8.953 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.018 -9.975 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.963 -8.828 -2.523 1.00 0.00 H new ATOM 193 N CYS A 357 2.912 -5.856 -0.114 1.00 0.00 N ATOM 194 CA CYS A 357 3.484 -4.529 0.077 1.00 0.00 C ATOM 195 C CYS A 357 4.916 -4.625 0.597 1.00 0.00 C ATOM 196 O CYS A 357 5.149 -5.055 1.726 1.00 0.00 O ATOM 197 CB CYS A 357 2.629 -3.718 1.052 1.00 0.00 C ATOM 198 SG CYS A 357 3.043 -1.944 1.105 1.00 0.00 S ATOM 0 H CYS A 357 2.362 -6.195 0.675 1.00 0.00 H new ATOM 0 HA CYS A 357 3.499 -4.024 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.580 -3.827 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.741 -4.137 2.052 1.00 0.00 H new ATOM 0 HG CYS A 357 2.002 -1.245 0.763 1.00 0.00 H new ATOM 203 N GLU A 358 5.870 -4.220 -0.236 1.00 0.00 N ATOM 204 CA GLU A 358 7.279 -4.261 0.140 1.00 0.00 C ATOM 205 C GLU A 358 7.649 -3.050 0.992 1.00 0.00 C ATOM 206 O GLU A 358 8.584 -3.104 1.792 1.00 0.00 O ATOM 207 CB GLU A 358 8.161 -4.309 -1.109 1.00 0.00 C ATOM 208 CG GLU A 358 8.239 -5.686 -1.747 1.00 0.00 C ATOM 209 CD GLU A 358 9.231 -6.596 -1.050 1.00 0.00 C ATOM 210 OE1 GLU A 358 8.921 -7.070 0.063 1.00 0.00 O ATOM 211 OE2 GLU A 358 10.318 -6.835 -1.618 1.00 0.00 O ATOM 0 H GLU A 358 5.693 -3.860 -1.174 1.00 0.00 H new ATOM 0 HA GLU A 358 7.447 -5.163 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.777 -3.600 -1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 358 9.167 -3.982 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.252 -6.148 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.521 -5.582 -2.795 1.00 0.00 H new ATOM 218 N ILE A 359 6.910 -1.960 0.814 1.00 0.00 N ATOM 219 CA ILE A 359 7.161 -0.737 1.567 1.00 0.00 C ATOM 220 C ILE A 359 7.214 -1.015 3.065 1.00 0.00 C ATOM 221 O ILE A 359 8.185 -0.666 3.738 1.00 0.00 O ATOM 222 CB ILE A 359 6.080 0.325 1.291 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.024 0.650 -0.203 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.353 1.582 2.102 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.740 1.331 -0.626 1.00 0.00 C ATOM 0 H ILE A 359 6.133 -1.899 0.156 1.00 0.00 H new ATOM 0 HA ILE A 359 8.127 -0.355 1.237 1.00 0.00 H new ATOM 0 HB ILE A 359 5.112 -0.075 1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.867 1.291 -0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.141 -0.272 -0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.580 2.323 1.896 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.348 1.338 3.164 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.327 1.988 1.828 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.770 1.531 -1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.893 0.682 -0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.631 2.270 -0.084 1.00 0.00 H new ATOM 237 N CYS A 360 6.165 -1.646 3.582 1.00 0.00 N ATOM 238 CA CYS A 360 6.092 -1.973 5.001 1.00 0.00 C ATOM 239 C CYS A 360 6.334 -3.462 5.230 1.00 0.00 C ATOM 240 O CYS A 360 6.915 -3.859 6.239 1.00 0.00 O ATOM 241 CB CYS A 360 4.728 -1.574 5.567 1.00 0.00 C ATOM 242 SG CYS A 360 3.314 -2.337 4.708 1.00 0.00 S ATOM 0 H CYS A 360 5.353 -1.941 3.039 1.00 0.00 H new ATOM 0 HA CYS A 360 6.871 -1.413 5.518 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.690 -1.848 6.621 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.628 -0.490 5.516 1.00 0.00 H new ATOM 0 HG CYS A 360 3.381 -2.068 3.438 1.00 0.00 H new ATOM 247 N GLY A 361 5.885 -4.281 4.284 1.00 0.00 N ATOM 248 CA GLY A 361 6.062 -5.717 4.400 1.00 0.00 C ATOM 249 C GLY A 361 4.804 -6.420 4.869 1.00 0.00 C ATOM 250 O GLY A 361 4.727 -6.878 6.009 1.00 0.00 O ATOM 0 H GLY A 361 5.402 -3.976 3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.362 -6.122 3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.873 -5.925 5.098 1.00 0.00 H new ATOM 254 N LYS A 362 3.813 -6.506 3.988 1.00 0.00 N ATOM 255 CA LYS A 362 2.551 -7.158 4.316 1.00 0.00 C ATOM 256 C LYS A 362 1.968 -7.862 3.094 1.00 0.00 C ATOM 257 O LYS A 362 2.368 -7.591 1.961 1.00 0.00 O ATOM 258 CB LYS A 362 1.549 -6.135 4.854 1.00 0.00 C ATOM 259 CG LYS A 362 1.924 -5.575 6.216 1.00 0.00 C ATOM 260 CD LYS A 362 0.936 -4.516 6.674 1.00 0.00 C ATOM 261 CE LYS A 362 1.521 -3.648 7.778 1.00 0.00 C ATOM 262 NZ LYS A 362 1.840 -4.441 8.997 1.00 0.00 N ATOM 0 H LYS A 362 3.860 -6.132 3.040 1.00 0.00 H new ATOM 0 HA LYS A 362 2.747 -7.905 5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.464 -5.313 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.566 -6.602 4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 362 1.957 -6.383 6.946 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.925 -5.145 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.654 -3.889 5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.025 -4.997 7.032 1.00 0.00 H new ATOM 0 HE2 LYS A 362 2.426 -3.160 7.415 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.813 -2.859 8.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 2.156 -3.802 9.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 0.991 -4.954 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 2.596 -5.122 8.780 1.00 0.00 H new ATOM 276 N ILE A 363 1.021 -8.763 3.331 1.00 0.00 N ATOM 277 CA ILE A 363 0.382 -9.502 2.250 1.00 0.00 C ATOM 278 C ILE A 363 -1.131 -9.316 2.276 1.00 0.00 C ATOM 279 O ILE A 363 -1.792 -9.650 3.260 1.00 0.00 O ATOM 280 CB ILE A 363 0.705 -11.006 2.328 1.00 0.00 C ATOM 281 CG1 ILE A 363 2.217 -11.221 2.416 1.00 0.00 C ATOM 282 CG2 ILE A 363 0.129 -11.735 1.123 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.966 -10.753 1.188 1.00 0.00 C ATOM 0 H ILE A 363 0.679 -8.999 4.263 1.00 0.00 H new ATOM 0 HA ILE A 363 0.779 -9.102 1.317 1.00 0.00 H new ATOM 0 HB ILE A 363 0.246 -11.415 3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.601 -10.693 3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.417 -12.281 2.571 1.00 0.00 H new ATOM 0 HG21 ILE A 363 0.366 -12.797 1.193 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -0.953 -11.605 1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.561 -11.326 0.210 1.00 0.00 H new ATOM 0 HD11 ILE A 363 4.032 -10.936 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.610 -11.299 0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.797 -9.686 1.043 1.00 0.00 H new ATOM 295 N PHE A 364 -1.675 -8.783 1.187 1.00 0.00 N ATOM 296 CA PHE A 364 -3.112 -8.553 1.084 1.00 0.00 C ATOM 297 C PHE A 364 -3.754 -9.548 0.123 1.00 0.00 C ATOM 298 O PHE A 364 -3.065 -10.210 -0.654 1.00 0.00 O ATOM 299 CB PHE A 364 -3.389 -7.123 0.616 1.00 0.00 C ATOM 300 CG PHE A 364 -2.831 -6.073 1.535 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.570 -5.615 2.614 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.569 -5.544 1.319 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.059 -4.649 3.460 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.053 -4.578 2.162 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.799 -4.130 3.234 1.00 0.00 C ATOM 0 H PHE A 364 -1.143 -8.502 0.363 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.549 -8.695 2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.965 -6.986 -0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.466 -6.981 0.526 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.556 -6.017 2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.981 -5.891 0.482 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.645 -4.300 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.068 -4.174 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.398 -3.375 3.894 1.00 0.00 H new ATOM 315 N ARG A 365 -5.078 -9.648 0.181 1.00 0.00 N ATOM 316 CA ARG A 365 -5.814 -10.563 -0.683 1.00 0.00 C ATOM 317 C ARG A 365 -6.021 -9.956 -2.067 1.00 0.00 C ATOM 318 O ARG A 365 -5.600 -10.525 -3.075 1.00 0.00 O ATOM 319 CB ARG A 365 -7.167 -10.910 -0.058 1.00 0.00 C ATOM 320 CG ARG A 365 -7.056 -11.623 1.279 1.00 0.00 C ATOM 321 CD ARG A 365 -8.323 -12.398 1.605 1.00 0.00 C ATOM 322 NE ARG A 365 -8.566 -12.470 3.043 1.00 0.00 N ATOM 323 CZ ARG A 365 -9.096 -11.478 3.750 1.00 0.00 C ATOM 324 NH1 ARG A 365 -9.437 -10.343 3.154 1.00 0.00 N ATOM 325 NH2 ARG A 365 -9.286 -11.619 5.055 1.00 0.00 N ATOM 0 H ARG A 365 -5.663 -9.107 0.817 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.226 -11.475 -0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.742 -9.993 0.075 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.727 -11.539 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -6.206 -12.305 1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -6.861 -10.894 2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.174 -11.923 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -8.245 -13.407 1.200 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.315 -13.329 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -9.292 -10.230 2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -9.844 -9.583 3.699 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -9.025 -12.490 5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -9.693 -10.856 5.596 1.00 0.00 H new ATOM 339 N ASP A 366 -6.672 -8.799 -2.108 1.00 0.00 N ATOM 340 CA ASP A 366 -6.935 -8.114 -3.369 1.00 0.00 C ATOM 341 C ASP A 366 -6.170 -6.796 -3.440 1.00 0.00 C ATOM 342 O ASP A 366 -5.692 -6.288 -2.426 1.00 0.00 O ATOM 343 CB ASP A 366 -8.434 -7.858 -3.532 1.00 0.00 C ATOM 344 CG ASP A 366 -8.844 -7.725 -4.985 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.915 -8.761 -5.679 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.092 -6.585 -5.430 1.00 0.00 O ATOM 0 H ASP A 366 -7.027 -8.315 -1.283 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.594 -8.756 -4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.991 -8.675 -3.074 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.705 -6.948 -2.996 1.00 0.00 H new ATOM 351 N VAL A 367 -6.058 -6.248 -4.646 1.00 0.00 N ATOM 352 CA VAL A 367 -5.352 -4.989 -4.851 1.00 0.00 C ATOM 353 C VAL A 367 -6.121 -3.822 -4.243 1.00 0.00 C ATOM 354 O VAL A 367 -5.533 -2.813 -3.851 1.00 0.00 O ATOM 355 CB VAL A 367 -5.119 -4.712 -6.348 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.222 -3.498 -6.534 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.524 -5.935 -7.029 1.00 0.00 C ATOM 0 H VAL A 367 -6.447 -6.656 -5.496 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.387 -5.083 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 367 -6.081 -4.497 -6.814 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.069 -3.318 -7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.693 -2.625 -6.083 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.260 -3.680 -6.055 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -4.366 -5.722 -8.086 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.571 -6.184 -6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -5.208 -6.777 -6.927 1.00 0.00 H new ATOM 367 N TYR A 368 -7.440 -3.965 -4.167 1.00 0.00 N ATOM 368 CA TYR A 368 -8.291 -2.922 -3.608 1.00 0.00 C ATOM 369 C TYR A 368 -7.811 -2.512 -2.219 1.00 0.00 C ATOM 370 O TYR A 368 -7.848 -1.336 -1.859 1.00 0.00 O ATOM 371 CB TYR A 368 -9.742 -3.402 -3.537 1.00 0.00 C ATOM 372 CG TYR A 368 -10.709 -2.341 -3.063 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.628 -1.038 -3.539 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.702 -2.640 -2.139 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.508 -0.064 -3.109 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.588 -1.673 -1.704 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.487 -0.387 -2.192 1.00 0.00 C ATOM 378 OH TYR A 368 -13.366 0.579 -1.760 1.00 0.00 O ATOM 0 H TYR A 368 -7.943 -4.793 -4.486 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.234 -2.053 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -10.050 -3.747 -4.524 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.800 -4.260 -2.867 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -9.864 -0.782 -4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.783 -3.646 -1.754 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.430 0.944 -3.488 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.355 -1.923 -0.986 1.00 0.00 H new ATOM 0 HH TYR A 368 -13.993 0.187 -1.117 1.00 0.00 H new ATOM 388 N HIS A 369 -7.360 -3.493 -1.443 1.00 0.00 N ATOM 389 CA HIS A 369 -6.870 -3.236 -0.093 1.00 0.00 C ATOM 390 C HIS A 369 -5.538 -2.493 -0.131 1.00 0.00 C ATOM 391 O HIS A 369 -5.199 -1.756 0.796 1.00 0.00 O ATOM 392 CB HIS A 369 -6.713 -4.549 0.674 1.00 0.00 C ATOM 393 CG HIS A 369 -8.012 -5.246 0.939 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.089 -6.534 1.427 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.290 -4.827 0.784 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.358 -6.877 1.558 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.107 -5.859 1.176 1.00 0.00 N ATOM 0 H HIS A 369 -7.324 -4.472 -1.726 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.601 -2.610 0.419 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.061 -5.215 0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.217 -4.349 1.624 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.608 -3.861 0.420 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -9.721 -7.829 1.917 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.127 -5.842 1.173 1.00 0.00 H new ATOM 405 N LEU A 370 -4.786 -2.692 -1.208 1.00 0.00 N ATOM 406 CA LEU A 370 -3.490 -2.041 -1.366 1.00 0.00 C ATOM 407 C LEU A 370 -3.654 -0.625 -1.910 1.00 0.00 C ATOM 408 O LEU A 370 -2.900 0.279 -1.553 1.00 0.00 O ATOM 409 CB LEU A 370 -2.597 -2.859 -2.302 1.00 0.00 C ATOM 410 CG LEU A 370 -1.276 -2.206 -2.710 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.317 -2.159 -1.530 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.650 -2.954 -3.878 1.00 0.00 C ATOM 0 H LEU A 370 -5.051 -3.298 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.019 -1.981 -0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.375 -3.811 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.162 -3.084 -3.206 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.481 -1.183 -3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.618 -1.691 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.763 -1.580 -0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.118 -3.173 -1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.289 -2.475 -4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.459 -3.987 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.331 -2.936 -4.729 1.00 0.00 H new ATOM 424 N ASN A 371 -4.646 -0.441 -2.776 1.00 0.00 N ATOM 425 CA ASN A 371 -4.910 0.865 -3.368 1.00 0.00 C ATOM 426 C ASN A 371 -5.037 1.936 -2.289 1.00 0.00 C ATOM 427 O ASN A 371 -4.453 3.015 -2.398 1.00 0.00 O ATOM 428 CB ASN A 371 -6.188 0.818 -4.208 1.00 0.00 C ATOM 429 CG ASN A 371 -5.991 0.081 -5.519 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.156 -0.818 -5.619 1.00 0.00 O ATOM 431 ND2 ASN A 371 -6.760 0.461 -6.532 1.00 0.00 N ATOM 0 H ASN A 371 -5.279 -1.179 -3.083 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.069 1.121 -4.012 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.978 0.331 -3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.523 1.835 -4.413 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -6.672 0.003 -7.439 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.439 1.211 -6.403 1.00 0.00 H new ATOM 438 N ARG A 372 -5.803 1.631 -1.247 1.00 0.00 N ATOM 439 CA ARG A 372 -6.007 2.567 -0.148 1.00 0.00 C ATOM 440 C ARG A 372 -4.812 2.562 0.800 1.00 0.00 C ATOM 441 O ARG A 372 -4.383 3.611 1.281 1.00 0.00 O ATOM 442 CB ARG A 372 -7.282 2.214 0.620 1.00 0.00 C ATOM 443 CG ARG A 372 -7.821 3.358 1.464 1.00 0.00 C ATOM 444 CD ARG A 372 -7.226 3.346 2.864 1.00 0.00 C ATOM 445 NE ARG A 372 -7.595 2.143 3.605 1.00 0.00 N ATOM 446 CZ ARG A 372 -8.816 1.915 4.075 1.00 0.00 C ATOM 447 NH1 ARG A 372 -9.781 2.803 3.882 1.00 0.00 N ATOM 448 NH2 ARG A 372 -9.074 0.796 4.740 1.00 0.00 N ATOM 0 H ARG A 372 -6.293 0.743 -1.141 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.110 3.567 -0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.049 1.904 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.082 1.360 1.267 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.594 4.308 0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -8.907 3.284 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -6.140 3.412 2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -7.565 4.226 3.410 1.00 0.00 H new ATOM 0 HE ARG A 372 -6.876 1.439 3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -9.587 3.664 3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -10.718 2.625 4.244 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -8.334 0.110 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -10.012 0.622 5.101 1.00 0.00 H new ATOM 462 N HIS A 373 -4.278 1.374 1.065 1.00 0.00 N ATOM 463 CA HIS A 373 -3.132 1.232 1.955 1.00 0.00 C ATOM 464 C HIS A 373 -1.948 2.053 1.453 1.00 0.00 C ATOM 465 O HIS A 373 -1.123 2.518 2.239 1.00 0.00 O ATOM 466 CB HIS A 373 -2.732 -0.239 2.076 1.00 0.00 C ATOM 467 CG HIS A 373 -1.474 -0.456 2.859 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.436 -0.461 4.237 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.203 -0.677 2.449 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.197 -0.674 4.641 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.571 -0.809 3.575 1.00 0.00 N ATOM 0 H HIS A 373 -4.621 0.496 0.676 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.419 1.605 2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.544 -0.790 2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.605 -0.656 1.077 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.139 -0.738 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.132 -0.729 5.668 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.576 -0.983 3.587 1.00 0.00 H new ATOM 479 N LYS A 374 -1.871 2.227 0.138 1.00 0.00 N ATOM 480 CA LYS A 374 -0.789 2.992 -0.471 1.00 0.00 C ATOM 481 C LYS A 374 -0.840 4.451 -0.029 1.00 0.00 C ATOM 482 O LYS A 374 0.195 5.067 0.232 1.00 0.00 O ATOM 483 CB LYS A 374 -0.873 2.907 -1.997 1.00 0.00 C ATOM 484 CG LYS A 374 -0.338 1.604 -2.564 1.00 0.00 C ATOM 485 CD LYS A 374 -1.033 1.234 -3.864 1.00 0.00 C ATOM 486 CE LYS A 374 -0.723 2.235 -4.966 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.671 3.383 -4.956 1.00 0.00 N ATOM 0 H LYS A 374 -2.545 1.848 -0.527 1.00 0.00 H new ATOM 0 HA LYS A 374 0.157 2.563 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.912 3.027 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.316 3.738 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.734 1.695 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.477 0.805 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.717 0.238 -4.176 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -2.110 1.191 -3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.295 2.604 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -0.768 1.735 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.799 3.736 -5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -2.588 3.072 -4.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.289 4.144 -4.358 1.00 0.00 H new ATOM 501 N LEU A 375 -2.047 4.998 0.054 1.00 0.00 N ATOM 502 CA LEU A 375 -2.232 6.385 0.467 1.00 0.00 C ATOM 503 C LEU A 375 -1.599 6.636 1.832 1.00 0.00 C ATOM 504 O LEU A 375 -1.067 7.716 2.091 1.00 0.00 O ATOM 505 CB LEU A 375 -3.722 6.731 0.511 1.00 0.00 C ATOM 506 CG LEU A 375 -4.386 7.010 -0.837 1.00 0.00 C ATOM 507 CD1 LEU A 375 -5.901 6.952 -0.708 1.00 0.00 C ATOM 508 CD2 LEU A 375 -3.947 8.362 -1.379 1.00 0.00 C ATOM 0 H LEU A 375 -2.913 4.503 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.739 7.025 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.252 5.908 0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.852 7.607 1.146 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.072 6.240 -1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.357 7.153 -1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.199 5.961 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.234 7.700 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.430 8.543 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.231 9.145 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -2.865 8.367 -1.510 1.00 0.00 H new ATOM 520 N SER A 376 -1.660 5.632 2.700 1.00 0.00 N ATOM 521 CA SER A 376 -1.094 5.744 4.039 1.00 0.00 C ATOM 522 C SER A 376 0.420 5.921 3.976 1.00 0.00 C ATOM 523 O SER A 376 1.027 6.501 4.878 1.00 0.00 O ATOM 524 CB SER A 376 -1.440 4.506 4.868 1.00 0.00 C ATOM 525 OG SER A 376 -2.843 4.333 4.965 1.00 0.00 O ATOM 0 H SER A 376 -2.096 4.732 2.500 1.00 0.00 H new ATOM 0 HA SER A 376 -1.526 6.624 4.516 1.00 0.00 H new ATOM 0 HB2 SER A 376 -0.992 3.623 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.012 4.602 5.866 1.00 0.00 H new ATOM 0 HG SER A 376 -3.038 3.534 5.498 1.00 0.00 H new ATOM 531 N HIS A 377 1.024 5.417 2.905 1.00 0.00 N ATOM 532 CA HIS A 377 2.468 5.519 2.723 1.00 0.00 C ATOM 533 C HIS A 377 2.846 6.874 2.131 1.00 0.00 C ATOM 534 O HIS A 377 3.036 7.002 0.922 1.00 0.00 O ATOM 535 CB HIS A 377 2.970 4.395 1.816 1.00 0.00 C ATOM 536 CG HIS A 377 3.090 3.074 2.510 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.488 2.947 3.824 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.859 1.816 2.066 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.499 1.669 4.157 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.121 0.962 3.108 1.00 0.00 N ATOM 0 H HIS A 377 0.537 4.934 2.150 1.00 0.00 H new ATOM 0 HA HIS A 377 2.940 5.424 3.701 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.291 4.291 0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.943 4.673 1.411 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.735 3.720 4.442 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.530 1.537 1.076 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.771 1.270 5.123 1.00 0.00 H new