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 130:sc= 0.308 USER MOD Set 1.2: A 360 CYS SG : rot -54:sc= 0.792 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.349 K(o=1.2,f=-2.5) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.218 K(o=1.2,f=-0.61) USER MOD Single : A 354 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.76) 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= -0.019 X(o=-0.019,f=0) USER MOD Single : A 371 ASN : amide:sc= -0.438 K(o=-0.44,f=-2.7!) 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 -1.975 -13.182 -4.807 1.00 0.00 N ATOM 151 CA GLN A 354 -2.289 -12.167 -3.809 1.00 0.00 C ATOM 152 C GLN A 354 -1.352 -10.970 -3.936 1.00 0.00 C ATOM 153 O GLN A 354 -0.465 -10.951 -4.788 1.00 0.00 O ATOM 154 CB GLN A 354 -2.193 -12.758 -2.401 1.00 0.00 C ATOM 155 CG GLN A 354 -0.805 -13.268 -2.049 1.00 0.00 C ATOM 156 CD GLN A 354 -0.562 -14.682 -2.537 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.405 -15.563 -2.367 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.596 -14.908 -3.147 1.00 0.00 N ATOM 0 HA GLN A 354 -3.310 -11.826 -3.983 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.487 -11.999 -1.676 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.906 -13.578 -2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.057 -12.604 -2.483 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.673 -13.233 -0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.266 -14.148 -3.267 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.815 -15.841 -3.496 1.00 0.00 H new ATOM 167 N VAL A 355 -1.556 -9.972 -3.082 1.00 0.00 N ATOM 168 CA VAL A 355 -0.728 -8.771 -3.098 1.00 0.00 C ATOM 169 C VAL A 355 0.162 -8.701 -1.862 1.00 0.00 C ATOM 170 O VAL A 355 -0.245 -9.091 -0.768 1.00 0.00 O ATOM 171 CB VAL A 355 -1.590 -7.497 -3.170 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.709 -6.260 -3.255 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.543 -7.565 -4.354 1.00 0.00 C ATOM 0 H VAL A 355 -2.287 -9.971 -2.371 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.103 -8.828 -3.989 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.184 -7.429 -2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.336 -5.370 -3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.072 -6.206 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.087 -6.317 -4.149 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.144 -6.657 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.971 -7.658 -5.277 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.198 -8.430 -4.245 1.00 0.00 H new ATOM 183 N ALA A 356 1.379 -8.199 -2.044 1.00 0.00 N ATOM 184 CA ALA A 356 2.326 -8.074 -0.944 1.00 0.00 C ATOM 185 C ALA A 356 3.055 -6.736 -0.996 1.00 0.00 C ATOM 186 O ALA A 356 3.807 -6.463 -1.933 1.00 0.00 O ATOM 187 CB ALA A 356 3.324 -9.223 -0.974 1.00 0.00 C ATOM 0 H ALA A 356 1.732 -7.872 -2.943 1.00 0.00 H new ATOM 0 HA ALA A 356 1.767 -8.117 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.026 -9.117 -0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.792 -10.170 -0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.870 -9.206 -1.917 1.00 0.00 H new ATOM 193 N CYS A 357 2.829 -5.904 0.015 1.00 0.00 N ATOM 194 CA CYS A 357 3.463 -4.594 0.085 1.00 0.00 C ATOM 195 C CYS A 357 4.912 -4.714 0.550 1.00 0.00 C ATOM 196 O CYS A 357 5.179 -5.125 1.678 1.00 0.00 O ATOM 197 CB CYS A 357 2.686 -3.677 1.032 1.00 0.00 C ATOM 198 SG CYS A 357 3.168 -1.923 0.932 1.00 0.00 S ATOM 0 H CYS A 357 2.210 -6.115 0.798 1.00 0.00 H new ATOM 0 HA CYS A 357 3.456 -4.162 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.622 -3.763 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.829 -4.024 2.055 1.00 0.00 H new ATOM 0 HG CYS A 357 2.105 -1.188 0.794 1.00 0.00 H new ATOM 203 N GLU A 358 5.841 -4.353 -0.329 1.00 0.00 N ATOM 204 CA GLU A 358 7.262 -4.421 -0.008 1.00 0.00 C ATOM 205 C GLU A 358 7.708 -3.176 0.753 1.00 0.00 C ATOM 206 O GLU A 358 8.674 -3.216 1.516 1.00 0.00 O ATOM 207 CB GLU A 358 8.089 -4.574 -1.286 1.00 0.00 C ATOM 208 CG GLU A 358 9.500 -5.083 -1.041 1.00 0.00 C ATOM 209 CD GLU A 358 9.521 -6.446 -0.375 1.00 0.00 C ATOM 210 OE1 GLU A 358 9.439 -6.498 0.870 1.00 0.00 O ATOM 211 OE2 GLU A 358 9.619 -7.459 -1.099 1.00 0.00 O ATOM 0 H GLU A 358 5.636 -4.011 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 358 7.424 -5.292 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.576 -5.260 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.142 -3.610 -1.792 1.00 0.00 H new ATOM 0 HG2 GLU A 358 10.032 -5.138 -1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 358 10.036 -4.369 -0.416 1.00 0.00 H new ATOM 218 N ILE A 359 6.999 -2.073 0.540 1.00 0.00 N ATOM 219 CA ILE A 359 7.321 -0.818 1.206 1.00 0.00 C ATOM 220 C ILE A 359 7.429 -1.008 2.715 1.00 0.00 C ATOM 221 O ILE A 359 8.436 -0.650 3.327 1.00 0.00 O ATOM 222 CB ILE A 359 6.265 0.264 0.911 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.155 0.502 -0.597 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.614 1.556 1.633 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.878 1.202 -1.007 1.00 0.00 C ATOM 0 H ILE A 359 6.197 -2.023 -0.089 1.00 0.00 H new ATOM 0 HA ILE A 359 8.284 -0.491 0.813 1.00 0.00 H new ATOM 0 HB ILE A 359 5.299 -0.083 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.007 1.097 -0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.216 -0.456 -1.113 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.858 2.311 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.646 1.375 2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.588 1.910 1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.868 1.337 -2.089 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.021 0.599 -0.709 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.824 2.175 -0.519 1.00 0.00 H new ATOM 237 N CYS A 360 6.385 -1.574 3.311 1.00 0.00 N ATOM 238 CA CYS A 360 6.362 -1.814 4.749 1.00 0.00 C ATOM 239 C CYS A 360 6.549 -3.297 5.056 1.00 0.00 C ATOM 240 O CYS A 360 7.160 -3.662 6.060 1.00 0.00 O ATOM 241 CB CYS A 360 5.043 -1.321 5.348 1.00 0.00 C ATOM 242 SG CYS A 360 3.560 -2.062 4.593 1.00 0.00 S ATOM 0 H CYS A 360 5.543 -1.875 2.820 1.00 0.00 H new ATOM 0 HA CYS A 360 7.187 -1.261 5.198 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.039 -1.535 6.417 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.990 -0.238 5.240 1.00 0.00 H new ATOM 0 HG CYS A 360 3.597 -1.891 3.305 1.00 0.00 H new ATOM 247 N GLY A 361 6.018 -4.149 4.183 1.00 0.00 N ATOM 248 CA GLY A 361 6.138 -5.582 4.379 1.00 0.00 C ATOM 249 C GLY A 361 4.872 -6.198 4.941 1.00 0.00 C ATOM 250 O GLY A 361 4.844 -6.637 6.091 1.00 0.00 O ATOM 0 H GLY A 361 5.507 -3.872 3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.378 -6.057 3.428 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.968 -5.785 5.055 1.00 0.00 H new ATOM 254 N LYS A 362 3.821 -6.230 4.129 1.00 0.00 N ATOM 255 CA LYS A 362 2.545 -6.797 4.551 1.00 0.00 C ATOM 256 C LYS A 362 1.893 -7.576 3.414 1.00 0.00 C ATOM 257 O LYS A 362 2.325 -7.491 2.264 1.00 0.00 O ATOM 258 CB LYS A 362 1.604 -5.688 5.028 1.00 0.00 C ATOM 259 CG LYS A 362 1.935 -5.165 6.415 1.00 0.00 C ATOM 260 CD LYS A 362 0.843 -4.248 6.940 1.00 0.00 C ATOM 261 CE LYS A 362 1.366 -3.327 8.032 1.00 0.00 C ATOM 262 NZ LYS A 362 1.300 -3.965 9.376 1.00 0.00 N ATOM 0 H LYS A 362 3.827 -5.870 3.175 1.00 0.00 H new ATOM 0 HA LYS A 362 2.736 -7.484 5.376 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.641 -4.861 4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.581 -6.065 5.025 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.068 -6.003 7.099 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.882 -4.625 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.442 -3.651 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.020 -4.847 7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 362 2.397 -3.051 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.784 -2.405 8.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 1.665 -3.305 10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 0.313 -4.205 9.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 1.876 -4.831 9.378 1.00 0.00 H new ATOM 276 N ILE A 363 0.852 -8.334 3.742 1.00 0.00 N ATOM 277 CA ILE A 363 0.140 -9.126 2.747 1.00 0.00 C ATOM 278 C ILE A 363 -1.321 -8.701 2.649 1.00 0.00 C ATOM 279 O ILE A 363 -1.941 -8.336 3.649 1.00 0.00 O ATOM 280 CB ILE A 363 0.205 -10.629 3.073 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.660 -11.084 3.197 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.519 -11.435 2.004 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.450 -10.939 1.915 1.00 0.00 C ATOM 0 H ILE A 363 0.483 -8.416 4.689 1.00 0.00 H new ATOM 0 HA ILE A 363 0.632 -8.948 1.791 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.292 -10.800 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.147 -10.506 3.982 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.680 -12.128 3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.464 -12.496 2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.563 -11.126 1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 363 -0.049 -11.261 1.036 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.472 -11.280 2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 363 1.987 -11.539 1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.461 -9.892 1.611 1.00 0.00 H new ATOM 295 N PHE A 364 -1.866 -8.751 1.438 1.00 0.00 N ATOM 296 CA PHE A 364 -3.256 -8.372 1.209 1.00 0.00 C ATOM 297 C PHE A 364 -3.932 -9.342 0.245 1.00 0.00 C ATOM 298 O PHE A 364 -3.272 -10.166 -0.388 1.00 0.00 O ATOM 299 CB PHE A 364 -3.333 -6.948 0.656 1.00 0.00 C ATOM 300 CG PHE A 364 -2.819 -5.906 1.608 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.654 -5.347 2.561 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.500 -5.486 1.549 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.184 -4.387 3.438 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.023 -4.527 2.423 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.866 -3.978 3.369 1.00 0.00 C ATOM 0 H PHE A 364 -1.367 -9.050 0.600 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.780 -8.412 2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.761 -6.895 -0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.369 -6.720 0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.685 -5.665 2.620 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.837 -5.913 0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.846 -3.958 4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 364 0.007 -4.208 2.366 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.496 -3.230 4.054 1.00 0.00 H new ATOM 315 N ARG A 365 -5.253 -9.237 0.139 1.00 0.00 N ATOM 316 CA ARG A 365 -6.020 -10.105 -0.746 1.00 0.00 C ATOM 317 C ARG A 365 -5.828 -9.701 -2.205 1.00 0.00 C ATOM 318 O ARG A 365 -5.308 -10.473 -3.010 1.00 0.00 O ATOM 319 CB ARG A 365 -7.505 -10.056 -0.383 1.00 0.00 C ATOM 320 CG ARG A 365 -7.818 -10.642 0.984 1.00 0.00 C ATOM 321 CD ARG A 365 -9.256 -11.129 1.066 1.00 0.00 C ATOM 322 NE ARG A 365 -9.608 -11.575 2.411 1.00 0.00 N ATOM 323 CZ ARG A 365 -9.207 -12.730 2.931 1.00 0.00 C ATOM 324 NH1 ARG A 365 -8.445 -13.551 2.222 1.00 0.00 N ATOM 325 NH2 ARG A 365 -9.568 -13.065 4.163 1.00 0.00 N ATOM 0 H ARG A 365 -5.814 -8.559 0.655 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.656 -11.124 -0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.843 -9.020 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -8.073 -10.597 -1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.140 -11.470 1.190 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -7.644 -9.889 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.928 -10.326 0.763 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.401 -11.949 0.363 1.00 0.00 H new ATOM 0 HE ARG A 365 -10.194 -10.967 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -8.165 -13.297 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -8.139 -14.437 2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -10.154 -12.436 4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -9.260 -13.952 4.561 1.00 0.00 H new ATOM 339 N ASP A 366 -6.251 -8.486 -2.537 1.00 0.00 N ATOM 340 CA ASP A 366 -6.126 -7.978 -3.898 1.00 0.00 C ATOM 341 C ASP A 366 -5.686 -6.517 -3.894 1.00 0.00 C ATOM 342 O ASP A 366 -5.605 -5.885 -2.841 1.00 0.00 O ATOM 343 CB ASP A 366 -7.453 -8.122 -4.643 1.00 0.00 C ATOM 344 CG ASP A 366 -7.267 -8.223 -6.144 1.00 0.00 C ATOM 345 OD1 ASP A 366 -6.539 -9.133 -6.592 1.00 0.00 O ATOM 346 OD2 ASP A 366 -7.848 -7.390 -6.872 1.00 0.00 O ATOM 0 H ASP A 366 -6.684 -7.835 -1.882 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.365 -8.567 -4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -7.973 -9.010 -4.284 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.089 -7.266 -4.415 1.00 0.00 H new ATOM 351 N VAL A 367 -5.402 -5.987 -5.080 1.00 0.00 N ATOM 352 CA VAL A 367 -4.970 -4.601 -5.214 1.00 0.00 C ATOM 353 C VAL A 367 -6.024 -3.643 -4.672 1.00 0.00 C ATOM 354 O VAL A 367 -5.700 -2.563 -4.176 1.00 0.00 O ATOM 355 CB VAL A 367 -4.675 -4.245 -6.683 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.231 -2.795 -6.802 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.623 -5.182 -7.257 1.00 0.00 C ATOM 0 H VAL A 367 -5.463 -6.497 -5.961 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.054 -4.497 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.592 -4.368 -7.260 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.027 -2.562 -7.847 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -5.021 -2.141 -6.432 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.327 -2.642 -6.213 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.427 -4.916 -8.296 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.703 -5.093 -6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -3.985 -6.209 -7.208 1.00 0.00 H new ATOM 367 N TYR A 368 -7.286 -4.044 -4.769 1.00 0.00 N ATOM 368 CA TYR A 368 -8.389 -3.219 -4.289 1.00 0.00 C ATOM 369 C TYR A 368 -8.177 -2.819 -2.833 1.00 0.00 C ATOM 370 O TYR A 368 -8.613 -1.751 -2.400 1.00 0.00 O ATOM 371 CB TYR A 368 -9.715 -3.968 -4.436 1.00 0.00 C ATOM 372 CG TYR A 368 -10.931 -3.092 -4.239 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.447 -2.863 -2.969 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.563 -2.492 -5.321 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.559 -2.063 -2.784 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.674 -1.690 -5.145 1.00 0.00 C ATOM 377 CZ TYR A 368 -13.168 -1.479 -3.875 1.00 0.00 C ATOM 378 OH TYR A 368 -14.274 -0.681 -3.695 1.00 0.00 O ATOM 0 H TYR A 368 -7.571 -4.935 -5.175 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.422 -2.313 -4.894 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.760 -4.419 -5.427 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.744 -4.783 -3.713 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.971 -3.318 -2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.179 -2.655 -6.317 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.949 -1.896 -1.791 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.153 -1.231 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.581 -0.346 -4.564 1.00 0.00 H new ATOM 388 N HIS A 369 -7.504 -3.683 -2.080 1.00 0.00 N ATOM 389 CA HIS A 369 -7.232 -3.421 -0.671 1.00 0.00 C ATOM 390 C HIS A 369 -5.941 -2.625 -0.507 1.00 0.00 C ATOM 391 O HIS A 369 -5.833 -1.773 0.376 1.00 0.00 O ATOM 392 CB HIS A 369 -7.138 -4.735 0.105 1.00 0.00 C ATOM 393 CG HIS A 369 -8.468 -5.372 0.369 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.759 -6.051 1.532 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.588 -5.428 -0.389 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.001 -6.500 1.478 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.526 -6.134 0.323 1.00 0.00 N ATOM 0 H HIS A 369 -7.137 -4.571 -2.422 1.00 0.00 H new ATOM 0 HA HIS A 369 -8.056 -2.830 -0.270 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.515 -5.433 -0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.638 -4.551 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.719 -4.998 -1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.501 -7.069 2.247 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.474 -6.342 0.010 1.00 0.00 H new ATOM 405 N LEU A 370 -4.964 -2.908 -1.361 1.00 0.00 N ATOM 406 CA LEU A 370 -3.679 -2.219 -1.309 1.00 0.00 C ATOM 407 C LEU A 370 -3.833 -0.752 -1.695 1.00 0.00 C ATOM 408 O LEU A 370 -3.071 0.102 -1.242 1.00 0.00 O ATOM 409 CB LEU A 370 -2.675 -2.901 -2.241 1.00 0.00 C ATOM 410 CG LEU A 370 -1.363 -2.153 -2.476 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.549 -2.085 -1.193 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.560 -2.819 -3.584 1.00 0.00 C ATOM 0 H LEU A 370 -5.037 -3.610 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.308 -2.269 -0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.441 -3.885 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.156 -3.062 -3.206 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.599 -1.135 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.381 -1.549 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -1.121 -1.562 -0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.323 -3.095 -0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.371 -2.273 -3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.335 -3.848 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.140 -2.814 -4.507 1.00 0.00 H new ATOM 424 N ASN A 371 -4.824 -0.466 -2.532 1.00 0.00 N ATOM 425 CA ASN A 371 -5.079 0.900 -2.977 1.00 0.00 C ATOM 426 C ASN A 371 -5.299 1.828 -1.786 1.00 0.00 C ATOM 427 O ASN A 371 -4.762 2.935 -1.741 1.00 0.00 O ATOM 428 CB ASN A 371 -6.298 0.938 -3.901 1.00 0.00 C ATOM 429 CG ASN A 371 -6.002 0.368 -5.274 1.00 0.00 C ATOM 430 OD1 ASN A 371 -6.708 -0.517 -5.757 1.00 0.00 O ATOM 431 ND2 ASN A 371 -4.952 0.875 -5.910 1.00 0.00 N ATOM 0 H ASN A 371 -5.464 -1.161 -2.916 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.204 1.246 -3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.113 0.376 -3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.640 1.968 -4.004 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -4.703 0.531 -6.837 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -4.395 1.608 -5.471 1.00 0.00 H new ATOM 438 N ARG A 372 -6.093 1.369 -0.824 1.00 0.00 N ATOM 439 CA ARG A 372 -6.385 2.157 0.367 1.00 0.00 C ATOM 440 C ARG A 372 -5.185 2.184 1.309 1.00 0.00 C ATOM 441 O ARG A 372 -5.017 3.120 2.091 1.00 0.00 O ATOM 442 CB ARG A 372 -7.605 1.590 1.094 1.00 0.00 C ATOM 443 CG ARG A 372 -8.263 2.578 2.043 1.00 0.00 C ATOM 444 CD ARG A 372 -9.339 3.392 1.342 1.00 0.00 C ATOM 445 NE ARG A 372 -8.770 4.375 0.424 1.00 0.00 N ATOM 446 CZ ARG A 372 -9.462 4.958 -0.549 1.00 0.00 C ATOM 447 NH1 ARG A 372 -10.740 4.657 -0.730 1.00 0.00 N ATOM 448 NH2 ARG A 372 -8.874 5.843 -1.344 1.00 0.00 N ATOM 0 H ARG A 372 -6.546 0.455 -0.846 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.601 3.178 0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.338 1.265 0.356 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.304 0.706 1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -8.702 2.040 2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.508 3.248 2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -10.000 2.722 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.950 3.902 2.086 1.00 0.00 H new ATOM 0 HE ARG A 372 -7.788 4.628 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.195 3.976 -0.122 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -11.269 5.106 -1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -7.890 6.076 -1.208 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -9.406 6.290 -2.091 1.00 0.00 H new ATOM 462 N HIS A 373 -4.353 1.150 1.229 1.00 0.00 N ATOM 463 CA HIS A 373 -3.168 1.055 2.075 1.00 0.00 C ATOM 464 C HIS A 373 -2.071 1.992 1.579 1.00 0.00 C ATOM 465 O HIS A 373 -1.331 2.573 2.373 1.00 0.00 O ATOM 466 CB HIS A 373 -2.651 -0.384 2.105 1.00 0.00 C ATOM 467 CG HIS A 373 -1.335 -0.533 2.804 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.221 -0.670 4.171 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.073 -0.568 2.317 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.055 -0.781 4.495 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.773 -0.722 3.387 1.00 0.00 N ATOM 0 H HIS A 373 -4.477 0.367 0.588 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.448 1.354 3.085 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.389 -1.016 2.599 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.553 -0.748 1.082 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.215 -0.489 1.279 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.445 -0.900 5.495 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.790 -0.781 3.335 1.00 0.00 H new ATOM 479 N LYS A 374 -1.970 2.133 0.262 1.00 0.00 N ATOM 480 CA LYS A 374 -0.964 3.000 -0.340 1.00 0.00 C ATOM 481 C LYS A 374 -1.060 4.416 0.219 1.00 0.00 C ATOM 482 O LYS A 374 -0.072 5.151 0.248 1.00 0.00 O ATOM 483 CB LYS A 374 -1.130 3.028 -1.861 1.00 0.00 C ATOM 484 CG LYS A 374 -0.586 1.792 -2.556 1.00 0.00 C ATOM 485 CD LYS A 374 -0.706 1.903 -4.067 1.00 0.00 C ATOM 486 CE LYS A 374 -0.565 0.546 -4.738 1.00 0.00 C ATOM 487 NZ LYS A 374 -0.010 0.663 -6.115 1.00 0.00 N ATOM 0 H LYS A 374 -2.573 1.658 -0.410 1.00 0.00 H new ATOM 0 HA LYS A 374 0.019 2.598 -0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -2.188 3.133 -2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.625 3.909 -2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.460 1.650 -2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -1.128 0.911 -2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -1.671 2.339 -4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.061 2.579 -4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.085 -0.090 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.539 0.058 -4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 0.071 -0.284 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -0.643 1.249 -6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 0.930 1.105 -6.074 1.00 0.00 H new ATOM 501 N LEU A 375 -2.254 4.792 0.663 1.00 0.00 N ATOM 502 CA LEU A 375 -2.479 6.120 1.223 1.00 0.00 C ATOM 503 C LEU A 375 -1.468 6.424 2.324 1.00 0.00 C ATOM 504 O LEU A 375 -0.874 7.502 2.355 1.00 0.00 O ATOM 505 CB LEU A 375 -3.901 6.228 1.776 1.00 0.00 C ATOM 506 CG LEU A 375 -5.005 6.470 0.746 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.366 6.515 1.423 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.746 7.758 -0.021 1.00 0.00 C ATOM 0 H LEU A 375 -3.082 4.196 0.646 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.350 6.851 0.425 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.130 5.309 2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.926 7.040 2.503 1.00 0.00 H new ATOM 0 HG LEU A 375 -5.002 5.642 0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -7.139 6.688 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.554 5.566 1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.382 7.323 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -5.542 7.914 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.721 8.597 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.789 7.687 -0.538 1.00 0.00 H new ATOM 520 N SER A 376 -1.277 5.466 3.226 1.00 0.00 N ATOM 521 CA SER A 376 -0.339 5.633 4.330 1.00 0.00 C ATOM 522 C SER A 376 1.071 5.896 3.811 1.00 0.00 C ATOM 523 O SER A 376 1.866 6.579 4.458 1.00 0.00 O ATOM 524 CB SER A 376 -0.342 4.389 5.221 1.00 0.00 C ATOM 525 OG SER A 376 0.798 4.361 6.062 1.00 0.00 O ATOM 0 H SER A 376 -1.759 4.567 3.214 1.00 0.00 H new ATOM 0 HA SER A 376 -0.657 6.494 4.917 1.00 0.00 H new ATOM 0 HB2 SER A 376 -1.247 4.376 5.829 1.00 0.00 H new ATOM 0 HB3 SER A 376 -0.362 3.493 4.600 1.00 0.00 H new ATOM 0 HG SER A 376 0.772 3.557 6.622 1.00 0.00 H new ATOM 531 N HIS A 377 1.374 5.350 2.637 1.00 0.00 N ATOM 532 CA HIS A 377 2.688 5.525 2.029 1.00 0.00 C ATOM 533 C HIS A 377 2.707 6.751 1.121 1.00 0.00 C ATOM 534 O HIS A 377 1.722 7.484 1.030 1.00 0.00 O ATOM 535 CB HIS A 377 3.075 4.280 1.232 1.00 0.00 C ATOM 536 CG HIS A 377 3.256 3.058 2.080 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.815 3.093 3.340 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.948 1.762 1.842 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.843 1.871 3.840 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.323 1.044 2.951 1.00 0.00 N ATOM 0 H HIS A 377 0.728 4.783 2.088 1.00 0.00 H new ATOM 0 HA HIS A 377 3.414 5.675 2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.306 4.083 0.485 1.00 0.00 H new ATOM 0 HB3 HIS A 377 4.001 4.478 0.692 1.00 0.00 H new ATOM 0 HD1 HIS A 377 4.154 3.931 3.812 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.492 1.366 0.947 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.226 1.595 4.811 1.00 0.00 H new