USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 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= 0.334 USER MOD Set 1.2: A 360 CYS SG : rot -55:sc= 0.953 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.397 K(o=1,f=-3.3) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.643 K(o=1,f=-1.1) USER MOD Single : A 354 GLN : amide:sc= -0.0926 X(o=-0.093,f=-0.16) USER MOD Single : A 362 LYS NZ :NH3+ -142:sc= -0.0486 (180deg=-1.23!) 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) USER MOD Single : A 371 ASN : amide:sc= -2.77! C(o=-2.8!,f=-6.9!) USER MOD Single : A 374 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 376 SER OG : rot -74:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -2.188 -13.199 -4.790 1.00 0.00 N ATOM 151 CA GLN A 354 -2.487 -12.119 -3.857 1.00 0.00 C ATOM 152 C GLN A 354 -1.489 -10.975 -4.010 1.00 0.00 C ATOM 153 O GLN A 354 -0.596 -11.027 -4.856 1.00 0.00 O ATOM 154 CB GLN A 354 -2.466 -12.639 -2.418 1.00 0.00 C ATOM 155 CG GLN A 354 -1.108 -13.164 -1.980 1.00 0.00 C ATOM 156 CD GLN A 354 -0.925 -14.637 -2.287 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.732 -15.473 -1.879 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.140 -14.964 -3.010 1.00 0.00 N ATOM 0 HA GLN A 354 -3.484 -11.741 -4.086 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.770 -11.836 -1.746 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -3.204 -13.435 -2.317 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.324 -12.593 -2.478 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.989 -13.003 -0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 354 0.783 -14.239 -3.328 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.315 -15.940 -3.248 1.00 0.00 H new ATOM 167 N VAL A 355 -1.648 -9.943 -3.188 1.00 0.00 N ATOM 168 CA VAL A 355 -0.761 -8.787 -3.232 1.00 0.00 C ATOM 169 C VAL A 355 0.164 -8.758 -2.020 1.00 0.00 C ATOM 170 O VAL A 355 -0.197 -9.223 -0.940 1.00 0.00 O ATOM 171 CB VAL A 355 -1.558 -7.470 -3.288 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.625 -6.290 -3.513 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.619 -7.536 -4.376 1.00 0.00 C ATOM 0 H VAL A 355 -2.383 -9.884 -2.483 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.164 -8.880 -4.139 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.060 -7.328 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.206 -5.369 -3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.094 -6.233 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.093 -6.421 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.173 -6.597 -4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.141 -7.702 -5.341 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.305 -8.356 -4.166 1.00 0.00 H new ATOM 183 N ALA A 356 1.359 -8.207 -2.208 1.00 0.00 N ATOM 184 CA ALA A 356 2.335 -8.114 -1.130 1.00 0.00 C ATOM 185 C ALA A 356 3.043 -6.763 -1.146 1.00 0.00 C ATOM 186 O ALA A 356 3.756 -6.435 -2.094 1.00 0.00 O ATOM 187 CB ALA A 356 3.348 -9.244 -1.237 1.00 0.00 C ATOM 0 H ALA A 356 1.674 -7.818 -3.097 1.00 0.00 H new ATOM 0 HA ALA A 356 1.804 -8.205 -0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.071 -9.162 -0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.833 -10.202 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.867 -9.178 -2.193 1.00 0.00 H new ATOM 193 N CYS A 357 2.841 -5.983 -0.089 1.00 0.00 N ATOM 194 CA CYS A 357 3.459 -4.667 0.019 1.00 0.00 C ATOM 195 C CYS A 357 4.903 -4.781 0.497 1.00 0.00 C ATOM 196 O CYS A 357 5.164 -5.235 1.611 1.00 0.00 O ATOM 197 CB CYS A 357 2.661 -3.783 0.980 1.00 0.00 C ATOM 198 SG CYS A 357 3.145 -2.027 0.952 1.00 0.00 S ATOM 0 H CYS A 357 2.254 -6.240 0.705 1.00 0.00 H new ATOM 0 HA CYS A 357 3.458 -4.211 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.602 -3.861 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.781 -4.166 1.993 1.00 0.00 H new ATOM 0 HG CYS A 357 2.124 -1.301 0.607 1.00 0.00 H new ATOM 203 N GLU A 358 5.837 -4.367 -0.353 1.00 0.00 N ATOM 204 CA GLU A 358 7.255 -4.424 -0.017 1.00 0.00 C ATOM 205 C GLU A 358 7.677 -3.189 0.774 1.00 0.00 C ATOM 206 O GLU A 358 8.635 -3.231 1.547 1.00 0.00 O ATOM 207 CB GLU A 358 8.099 -4.541 -1.288 1.00 0.00 C ATOM 208 CG GLU A 358 9.431 -5.238 -1.073 1.00 0.00 C ATOM 209 CD GLU A 358 9.312 -6.749 -1.114 1.00 0.00 C ATOM 210 OE1 GLU A 358 9.224 -7.308 -2.227 1.00 0.00 O ATOM 211 OE2 GLU A 358 9.307 -7.373 -0.031 1.00 0.00 O ATOM 0 H GLU A 358 5.638 -3.989 -1.279 1.00 0.00 H new ATOM 0 HA GLU A 358 7.420 -5.305 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.531 -5.086 -2.042 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.281 -3.543 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 358 10.135 -4.912 -1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 358 9.844 -4.936 -0.111 1.00 0.00 H new ATOM 218 N ILE A 359 6.955 -2.091 0.575 1.00 0.00 N ATOM 219 CA ILE A 359 7.254 -0.845 1.270 1.00 0.00 C ATOM 220 C ILE A 359 7.344 -1.064 2.777 1.00 0.00 C ATOM 221 O ILE A 359 8.333 -0.696 3.411 1.00 0.00 O ATOM 222 CB ILE A 359 6.189 0.230 0.982 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.097 0.497 -0.522 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.512 1.511 1.734 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.858 1.266 -0.925 1.00 0.00 C ATOM 0 H ILE A 359 6.160 -2.039 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 359 8.218 -0.499 0.897 1.00 0.00 H new ATOM 0 HB ILE A 359 5.222 -0.136 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.979 1.054 -0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.113 -0.455 -1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.750 2.261 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.532 1.309 2.805 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.486 1.883 1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.860 1.419 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.970 0.701 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.850 2.233 -0.422 1.00 0.00 H new ATOM 237 N CYS A 360 6.305 -1.667 3.345 1.00 0.00 N ATOM 238 CA CYS A 360 6.266 -1.937 4.777 1.00 0.00 C ATOM 239 C CYS A 360 6.489 -3.420 5.057 1.00 0.00 C ATOM 240 O CYS A 360 7.051 -3.791 6.087 1.00 0.00 O ATOM 241 CB CYS A 360 4.925 -1.492 5.364 1.00 0.00 C ATOM 242 SG CYS A 360 3.478 -2.304 4.613 1.00 0.00 S ATOM 0 H CYS A 360 5.478 -1.978 2.835 1.00 0.00 H new ATOM 0 HA CYS A 360 7.068 -1.371 5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.925 -1.692 6.435 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.827 -0.413 5.242 1.00 0.00 H new ATOM 0 HG CYS A 360 3.496 -2.120 3.326 1.00 0.00 H new ATOM 247 N GLY A 361 6.045 -4.265 4.131 1.00 0.00 N ATOM 248 CA GLY A 361 6.205 -5.698 4.297 1.00 0.00 C ATOM 249 C GLY A 361 4.958 -6.361 4.846 1.00 0.00 C ATOM 250 O GLY A 361 4.968 -6.901 5.953 1.00 0.00 O ATOM 0 H GLY A 361 5.578 -3.983 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.458 -6.146 3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 361 7.041 -5.892 4.969 1.00 0.00 H new ATOM 254 N LYS A 362 3.879 -6.322 4.072 1.00 0.00 N ATOM 255 CA LYS A 362 2.617 -6.923 4.486 1.00 0.00 C ATOM 256 C LYS A 362 1.960 -7.664 3.326 1.00 0.00 C ATOM 257 O LYS A 362 2.400 -7.557 2.181 1.00 0.00 O ATOM 258 CB LYS A 362 1.668 -5.849 5.022 1.00 0.00 C ATOM 259 CG LYS A 362 2.109 -5.253 6.347 1.00 0.00 C ATOM 260 CD LYS A 362 1.165 -4.155 6.807 1.00 0.00 C ATOM 261 CE LYS A 362 -0.017 -4.722 7.579 1.00 0.00 C ATOM 262 NZ LYS A 362 -1.132 -5.116 6.674 1.00 0.00 N ATOM 0 H LYS A 362 3.853 -5.880 3.153 1.00 0.00 H new ATOM 0 HA LYS A 362 2.829 -7.641 5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.583 -5.051 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.674 -6.281 5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.152 -6.037 7.103 1.00 0.00 H new ATOM 0 HG3 LYS A 362 3.117 -4.850 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.706 -3.448 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.803 -3.599 5.942 1.00 0.00 H new ATOM 0 HE2 LYS A 362 0.307 -5.589 8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.374 -3.980 8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -2.041 -4.882 7.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.047 -4.602 5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -1.088 -6.139 6.494 1.00 0.00 H new ATOM 276 N ILE A 363 0.906 -8.413 3.629 1.00 0.00 N ATOM 277 CA ILE A 363 0.188 -9.169 2.610 1.00 0.00 C ATOM 278 C ILE A 363 -1.266 -8.717 2.513 1.00 0.00 C ATOM 279 O ILE A 363 -1.895 -8.393 3.520 1.00 0.00 O ATOM 280 CB ILE A 363 0.225 -10.681 2.900 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.673 -11.167 3.000 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.523 -11.447 1.819 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.449 -11.024 1.710 1.00 0.00 C ATOM 0 H ILE A 363 0.530 -8.513 4.572 1.00 0.00 H new ATOM 0 HA ILE A 363 0.690 -8.977 1.662 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.268 -10.865 3.855 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.182 -10.607 3.785 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.676 -12.214 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.488 -12.514 2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.561 -11.117 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 363 -0.057 -11.260 0.852 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.466 -11.388 1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 363 1.964 -11.606 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.477 -9.975 1.417 1.00 0.00 H new ATOM 295 N PHE A 364 -1.794 -8.700 1.294 1.00 0.00 N ATOM 296 CA PHE A 364 -3.174 -8.290 1.064 1.00 0.00 C ATOM 297 C PHE A 364 -3.871 -9.242 0.097 1.00 0.00 C ATOM 298 O PHE A 364 -3.245 -9.792 -0.809 1.00 0.00 O ATOM 299 CB PHE A 364 -3.219 -6.863 0.513 1.00 0.00 C ATOM 300 CG PHE A 364 -2.723 -5.830 1.484 1.00 0.00 C ATOM 301 CD1 PHE A 364 -1.365 -5.612 1.652 1.00 0.00 C ATOM 302 CD2 PHE A 364 -3.616 -5.075 2.229 1.00 0.00 C ATOM 303 CE1 PHE A 364 -0.907 -4.663 2.546 1.00 0.00 C ATOM 304 CE2 PHE A 364 -3.163 -4.124 3.124 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.807 -3.917 3.282 1.00 0.00 C ATOM 0 H PHE A 364 -1.287 -8.966 0.450 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.699 -8.321 2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.619 -6.814 -0.396 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.244 -6.623 0.231 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -0.656 -6.190 1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -4.678 -5.232 2.109 1.00 0.00 H new ATOM 0 HE1 PHE A 364 0.154 -4.505 2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -3.869 -3.543 3.699 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.451 -3.173 3.980 1.00 0.00 H new ATOM 315 N ARG A 365 -5.171 -9.432 0.297 1.00 0.00 N ATOM 316 CA ARG A 365 -5.954 -10.319 -0.555 1.00 0.00 C ATOM 317 C ARG A 365 -5.863 -9.889 -2.016 1.00 0.00 C ATOM 318 O ARG A 365 -5.411 -10.651 -2.871 1.00 0.00 O ATOM 319 CB ARG A 365 -7.416 -10.332 -0.106 1.00 0.00 C ATOM 320 CG ARG A 365 -8.227 -11.470 -0.706 1.00 0.00 C ATOM 321 CD ARG A 365 -9.410 -11.836 0.177 1.00 0.00 C ATOM 322 NE ARG A 365 -10.450 -12.541 -0.568 1.00 0.00 N ATOM 323 CZ ARG A 365 -11.612 -12.907 -0.039 1.00 0.00 C ATOM 324 NH1 ARG A 365 -11.882 -12.636 1.231 1.00 0.00 N ATOM 325 NH2 ARG A 365 -12.508 -13.546 -0.780 1.00 0.00 N ATOM 0 H ARG A 365 -5.704 -8.983 1.042 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.544 -11.325 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.453 -10.404 0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.879 -9.384 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -8.585 -11.182 -1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -7.588 -12.343 -0.840 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.067 -12.461 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.829 -10.931 0.616 1.00 0.00 H new ATOM 0 HE ARG A 365 -10.274 -12.764 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -11.196 -12.145 1.805 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -12.775 -12.919 1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -12.305 -13.757 -1.757 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -13.400 -13.827 -0.373 1.00 0.00 H new ATOM 339 N ASP A 366 -6.295 -8.664 -2.295 1.00 0.00 N ATOM 340 CA ASP A 366 -6.262 -8.132 -3.652 1.00 0.00 C ATOM 341 C ASP A 366 -5.694 -6.717 -3.668 1.00 0.00 C ATOM 342 O ASP A 366 -5.303 -6.182 -2.630 1.00 0.00 O ATOM 343 CB ASP A 366 -7.666 -8.138 -4.260 1.00 0.00 C ATOM 344 CG ASP A 366 -8.069 -9.507 -4.772 1.00 0.00 C ATOM 345 OD1 ASP A 366 -7.472 -9.967 -5.768 1.00 0.00 O ATOM 346 OD2 ASP A 366 -8.983 -10.118 -4.179 1.00 0.00 O ATOM 0 H ASP A 366 -6.672 -8.021 -1.599 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.613 -8.771 -4.250 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.385 -7.808 -3.510 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.707 -7.420 -5.079 1.00 0.00 H new ATOM 351 N VAL A 367 -5.650 -6.115 -4.852 1.00 0.00 N ATOM 352 CA VAL A 367 -5.129 -4.761 -5.003 1.00 0.00 C ATOM 353 C VAL A 367 -6.094 -3.733 -4.423 1.00 0.00 C ATOM 354 O VAL A 367 -5.682 -2.665 -3.971 1.00 0.00 O ATOM 355 CB VAL A 367 -4.865 -4.423 -6.482 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.147 -3.087 -6.605 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.062 -5.532 -7.146 1.00 0.00 C ATOM 0 H VAL A 367 -5.969 -6.543 -5.721 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.188 -4.721 -4.455 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.823 -4.342 -6.995 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.969 -2.865 -7.657 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.763 -2.301 -6.168 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.194 -3.136 -6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.884 -5.277 -8.191 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.107 -5.647 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.619 -6.468 -7.090 1.00 0.00 H new ATOM 367 N TYR A 368 -7.381 -4.064 -4.438 1.00 0.00 N ATOM 368 CA TYR A 368 -8.406 -3.168 -3.916 1.00 0.00 C ATOM 369 C TYR A 368 -8.080 -2.742 -2.487 1.00 0.00 C ATOM 370 O TYR A 368 -8.462 -1.657 -2.048 1.00 0.00 O ATOM 371 CB TYR A 368 -9.776 -3.848 -3.957 1.00 0.00 C ATOM 372 CG TYR A 368 -10.900 -2.977 -3.445 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.323 -1.862 -4.158 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.540 -3.268 -2.246 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.349 -1.063 -3.693 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.568 -2.476 -1.774 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.968 -1.374 -2.500 1.00 0.00 C ATOM 378 OH TYR A 368 -13.992 -0.581 -2.034 1.00 0.00 O ATOM 0 H TYR A 368 -7.739 -4.946 -4.806 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.430 -2.278 -4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.995 -4.143 -4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.737 -4.762 -3.364 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.841 -1.616 -5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.228 -4.129 -1.673 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.665 -0.200 -4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.056 -2.718 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.320 -0.938 -1.182 1.00 0.00 H new ATOM 388 N HIS A 369 -7.372 -3.606 -1.766 1.00 0.00 N ATOM 389 CA HIS A 369 -6.993 -3.320 -0.387 1.00 0.00 C ATOM 390 C HIS A 369 -5.668 -2.565 -0.333 1.00 0.00 C ATOM 391 O HIS A 369 -5.402 -1.824 0.614 1.00 0.00 O ATOM 392 CB HIS A 369 -6.887 -4.617 0.415 1.00 0.00 C ATOM 393 CG HIS A 369 -8.183 -5.359 0.528 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.256 -6.712 0.784 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.462 -4.928 0.421 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.524 -7.082 0.827 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.276 -6.018 0.611 1.00 0.00 N ATOM 0 H HIS A 369 -7.050 -4.509 -2.114 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.767 -2.692 0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.147 -5.265 -0.054 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.521 -4.387 1.416 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.783 -3.916 0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -9.884 -8.084 1.008 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.296 -6.007 0.589 1.00 0.00 H new ATOM 405 N LEU A 370 -4.841 -2.759 -1.354 1.00 0.00 N ATOM 406 CA LEU A 370 -3.543 -2.096 -1.423 1.00 0.00 C ATOM 407 C LEU A 370 -3.691 -0.656 -1.902 1.00 0.00 C ATOM 408 O LEU A 370 -2.862 0.200 -1.592 1.00 0.00 O ATOM 409 CB LEU A 370 -2.606 -2.863 -2.360 1.00 0.00 C ATOM 410 CG LEU A 370 -1.265 -2.194 -2.663 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.327 -2.313 -1.472 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.634 -2.804 -3.906 1.00 0.00 C ATOM 0 H LEU A 370 -5.046 -3.369 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.116 -2.084 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.410 -3.842 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.126 -3.032 -3.303 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.443 -1.136 -2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.622 -1.831 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.776 -1.828 -0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.154 -3.366 -1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.320 -2.316 -4.107 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.470 -3.869 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.300 -2.664 -4.758 1.00 0.00 H new ATOM 424 N ASN A 371 -4.753 -0.395 -2.656 1.00 0.00 N ATOM 425 CA ASN A 371 -5.011 0.944 -3.176 1.00 0.00 C ATOM 426 C ASN A 371 -5.072 1.964 -2.044 1.00 0.00 C ATOM 427 O ASN A 371 -4.365 2.972 -2.065 1.00 0.00 O ATOM 428 CB ASN A 371 -6.322 0.963 -3.965 1.00 0.00 C ATOM 429 CG ASN A 371 -6.264 0.088 -5.203 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.216 -0.465 -5.538 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.394 -0.041 -5.889 1.00 0.00 N ATOM 0 H ASN A 371 -5.449 -1.092 -2.921 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.190 1.213 -3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.135 0.625 -3.322 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.552 1.987 -4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.417 -0.617 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -8.239 0.436 -5.574 1.00 0.00 H new ATOM 438 N ARG A 372 -5.920 1.696 -1.057 1.00 0.00 N ATOM 439 CA ARG A 372 -6.073 2.591 0.084 1.00 0.00 C ATOM 440 C ARG A 372 -4.841 2.540 0.984 1.00 0.00 C ATOM 441 O ARG A 372 -4.402 3.563 1.510 1.00 0.00 O ATOM 442 CB ARG A 372 -7.320 2.219 0.887 1.00 0.00 C ATOM 443 CG ARG A 372 -7.824 3.339 1.784 1.00 0.00 C ATOM 444 CD ARG A 372 -7.075 3.372 3.107 1.00 0.00 C ATOM 445 NE ARG A 372 -7.924 3.825 4.205 1.00 0.00 N ATOM 446 CZ ARG A 372 -8.908 3.096 4.722 1.00 0.00 C ATOM 447 NH1 ARG A 372 -9.164 1.887 4.242 1.00 0.00 N ATOM 448 NH2 ARG A 372 -9.637 3.577 5.720 1.00 0.00 N ATOM 0 H ARG A 372 -6.512 0.866 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.183 3.607 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.114 1.932 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.100 1.345 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.707 4.295 1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -8.890 3.206 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -6.692 2.377 3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -6.213 4.033 3.019 1.00 0.00 H new ATOM 0 HE ARG A 372 -7.753 4.751 4.597 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -8.605 1.514 3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -9.920 1.330 4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -9.443 4.507 6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -10.392 3.017 6.116 1.00 0.00 H new ATOM 462 N HIS A 373 -4.290 1.343 1.157 1.00 0.00 N ATOM 463 CA HIS A 373 -3.109 1.159 1.993 1.00 0.00 C ATOM 464 C HIS A 373 -1.969 2.062 1.530 1.00 0.00 C ATOM 465 O HIS A 373 -1.271 2.665 2.345 1.00 0.00 O ATOM 466 CB HIS A 373 -2.661 -0.302 1.965 1.00 0.00 C ATOM 467 CG HIS A 373 -1.377 -0.550 2.696 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.251 -0.411 4.062 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.160 -0.931 2.244 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.011 -0.694 4.419 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.672 -1.013 3.334 1.00 0.00 N ATOM 0 H HIS A 373 -4.642 0.486 0.730 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.372 1.431 3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.444 -0.922 2.402 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.546 -0.618 0.928 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.108 -1.133 1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.378 -0.669 5.426 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.657 -1.277 3.310 1.00 0.00 H new ATOM 479 N LYS A 374 -1.787 2.150 0.217 1.00 0.00 N ATOM 480 CA LYS A 374 -0.733 2.979 -0.355 1.00 0.00 C ATOM 481 C LYS A 374 -0.884 4.432 0.085 1.00 0.00 C ATOM 482 O LYS A 374 0.106 5.127 0.318 1.00 0.00 O ATOM 483 CB LYS A 374 -0.760 2.893 -1.883 1.00 0.00 C ATOM 484 CG LYS A 374 -0.035 1.678 -2.436 1.00 0.00 C ATOM 485 CD LYS A 374 -0.058 1.660 -3.956 1.00 0.00 C ATOM 486 CE LYS A 374 -1.474 1.514 -4.490 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.489 1.248 -5.955 1.00 0.00 N ATOM 0 H LYS A 374 -2.356 1.657 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 374 0.225 2.605 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.797 2.871 -2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.309 3.795 -2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.997 1.679 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.500 0.770 -2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.383 2.580 -4.339 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.556 0.837 -4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -1.977 0.700 -3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -2.037 2.423 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.472 1.155 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -1.032 2.036 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -0.974 0.367 -6.153 1.00 0.00 H new ATOM 501 N LEU A 375 -2.127 4.885 0.199 1.00 0.00 N ATOM 502 CA LEU A 375 -2.408 6.255 0.613 1.00 0.00 C ATOM 503 C LEU A 375 -1.770 6.556 1.966 1.00 0.00 C ATOM 504 O LEU A 375 -1.335 7.679 2.222 1.00 0.00 O ATOM 505 CB LEU A 375 -3.918 6.488 0.685 1.00 0.00 C ATOM 506 CG LEU A 375 -4.722 6.063 -0.544 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.201 6.355 -0.342 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.204 6.766 -1.790 1.00 0.00 C ATOM 0 H LEU A 375 -2.957 4.323 0.010 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.978 6.928 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.307 5.953 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.094 7.549 0.860 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.600 4.988 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.757 6.046 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.565 5.805 0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.342 7.424 -0.180 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.788 6.451 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.295 7.845 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.157 6.506 -1.946 1.00 0.00 H new ATOM 520 N SER A 376 -1.716 5.546 2.827 1.00 0.00 N ATOM 521 CA SER A 376 -1.133 5.703 4.154 1.00 0.00 C ATOM 522 C SER A 376 0.376 5.907 4.064 1.00 0.00 C ATOM 523 O SER A 376 0.975 6.578 4.906 1.00 0.00 O ATOM 524 CB SER A 376 -1.442 4.478 5.018 1.00 0.00 C ATOM 525 OG SER A 376 -0.462 3.470 4.844 1.00 0.00 O ATOM 0 H SER A 376 -2.069 4.610 2.630 1.00 0.00 H new ATOM 0 HA SER A 376 -1.575 6.586 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 376 -1.485 4.771 6.067 1.00 0.00 H new ATOM 0 HB3 SER A 376 -2.424 4.084 4.757 1.00 0.00 H new ATOM 0 HG SER A 376 -0.585 3.041 3.972 1.00 0.00 H new ATOM 531 N HIS A 377 0.985 5.325 3.036 1.00 0.00 N ATOM 532 CA HIS A 377 2.425 5.443 2.833 1.00 0.00 C ATOM 533 C HIS A 377 2.778 6.794 2.218 1.00 0.00 C ATOM 534 O HIS A 377 1.936 7.444 1.599 1.00 0.00 O ATOM 535 CB HIS A 377 2.929 4.313 1.936 1.00 0.00 C ATOM 536 CG HIS A 377 3.019 2.990 2.631 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.246 2.865 3.985 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.908 1.729 2.152 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.273 1.585 4.309 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.070 0.874 3.215 1.00 0.00 N ATOM 0 H HIS A 377 0.504 4.767 2.331 1.00 0.00 H new ATOM 0 HA HIS A 377 2.912 5.369 3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.264 4.218 1.077 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.913 4.579 1.550 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.373 3.640 4.635 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.726 1.447 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.434 1.187 5.300 1.00 0.00 H new