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 110:sc= 0.468 USER MOD Set 1.2: A 360 CYS SG : rot -54:sc= 0.915 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.371 K(o=1.3,f=-3.7) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.47 K(o=1.3,f=-1.6) USER MOD Single : A 354 GLN : amide:sc= -0.0545 K(o=-0.054,f=-3.1!) USER MOD Single : A 362 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0381) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= -0.0521 X(o=-0.052,f=0) USER MOD Single : A 371 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.1) USER MOD Single : A 374 LYS NZ :NH3+ -122:sc= -0.0682 (180deg=-0.991) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -2.155 -13.021 -4.876 1.00 0.00 N ATOM 151 CA GLN A 354 -2.385 -12.009 -3.852 1.00 0.00 C ATOM 152 C GLN A 354 -1.378 -10.871 -3.975 1.00 0.00 C ATOM 153 O GLN A 354 -0.481 -10.910 -4.818 1.00 0.00 O ATOM 154 CB GLN A 354 -2.299 -12.634 -2.459 1.00 0.00 C ATOM 155 CG GLN A 354 -0.891 -13.050 -2.065 1.00 0.00 C ATOM 156 CD GLN A 354 -0.875 -14.223 -1.105 1.00 0.00 C ATOM 157 OE1 GLN A 354 -0.593 -14.063 0.083 1.00 0.00 O ATOM 158 NE2 GLN A 354 -1.180 -15.410 -1.615 1.00 0.00 N ATOM 0 HA GLN A 354 -3.385 -11.601 -3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.677 -11.921 -1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.951 -13.507 -2.420 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.330 -13.312 -2.962 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.381 -12.203 -1.606 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -1.407 -15.496 -2.606 1.00 0.00 H new ATOM 0 HE22 GLN A 354 -1.187 -16.236 -1.016 1.00 0.00 H new ATOM 167 N VAL A 355 -1.532 -9.856 -3.130 1.00 0.00 N ATOM 168 CA VAL A 355 -0.635 -8.707 -3.144 1.00 0.00 C ATOM 169 C VAL A 355 0.305 -8.729 -1.944 1.00 0.00 C ATOM 170 O VAL A 355 -0.076 -9.150 -0.852 1.00 0.00 O ATOM 171 CB VAL A 355 -1.420 -7.382 -3.142 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.477 -6.201 -3.312 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.480 -7.390 -4.234 1.00 0.00 C ATOM 0 H VAL A 355 -2.270 -9.807 -2.427 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.050 -8.773 -4.062 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.922 -7.279 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.050 -5.274 -3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.241 -6.187 -2.492 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.056 -6.294 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.025 -6.446 -4.219 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.001 -7.517 -5.205 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.174 -8.213 -4.062 1.00 0.00 H new ATOM 183 N ALA A 356 1.535 -8.272 -2.154 1.00 0.00 N ATOM 184 CA ALA A 356 2.530 -8.237 -1.089 1.00 0.00 C ATOM 185 C ALA A 356 3.252 -6.895 -1.056 1.00 0.00 C ATOM 186 O ALA A 356 4.129 -6.629 -1.879 1.00 0.00 O ATOM 187 CB ALA A 356 3.529 -9.372 -1.263 1.00 0.00 C ATOM 0 H ALA A 356 1.867 -7.921 -3.052 1.00 0.00 H new ATOM 0 HA ALA A 356 2.013 -8.365 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.266 -9.334 -0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.004 -10.327 -1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.033 -9.269 -2.224 1.00 0.00 H new ATOM 193 N CYS A 357 2.877 -6.050 -0.101 1.00 0.00 N ATOM 194 CA CYS A 357 3.487 -4.734 0.039 1.00 0.00 C ATOM 195 C CYS A 357 4.939 -4.853 0.496 1.00 0.00 C ATOM 196 O CYS A 357 5.213 -5.284 1.615 1.00 0.00 O ATOM 197 CB CYS A 357 2.695 -3.885 1.035 1.00 0.00 C ATOM 198 SG CYS A 357 3.106 -2.110 0.991 1.00 0.00 S ATOM 0 H CYS A 357 2.153 -6.254 0.588 1.00 0.00 H new ATOM 0 HA CYS A 357 3.470 -4.248 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.631 -4.006 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.874 -4.264 2.041 1.00 0.00 H new ATOM 0 HG CYS A 357 2.108 -1.446 0.488 1.00 0.00 H new ATOM 203 N GLU A 358 5.862 -4.467 -0.379 1.00 0.00 N ATOM 204 CA GLU A 358 7.285 -4.531 -0.064 1.00 0.00 C ATOM 205 C GLU A 358 7.723 -3.303 0.728 1.00 0.00 C ATOM 206 O GLU A 358 8.692 -3.354 1.486 1.00 0.00 O ATOM 207 CB GLU A 358 8.109 -4.644 -1.349 1.00 0.00 C ATOM 208 CG GLU A 358 7.571 -5.674 -2.329 1.00 0.00 C ATOM 209 CD GLU A 358 8.562 -6.007 -3.427 1.00 0.00 C ATOM 210 OE1 GLU A 358 8.969 -5.080 -4.159 1.00 0.00 O ATOM 211 OE2 GLU A 358 8.930 -7.193 -3.555 1.00 0.00 O ATOM 0 H GLU A 358 5.651 -4.107 -1.310 1.00 0.00 H new ATOM 0 HA GLU A 358 7.456 -5.416 0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 358 8.139 -3.670 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 358 9.136 -4.902 -1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.314 -6.585 -1.788 1.00 0.00 H new ATOM 0 HG3 GLU A 358 6.651 -5.298 -2.777 1.00 0.00 H new ATOM 218 N ILE A 359 7.003 -2.201 0.546 1.00 0.00 N ATOM 219 CA ILE A 359 7.317 -0.960 1.244 1.00 0.00 C ATOM 220 C ILE A 359 7.434 -1.189 2.747 1.00 0.00 C ATOM 221 O ILE A 359 8.439 -0.834 3.363 1.00 0.00 O ATOM 222 CB ILE A 359 6.249 0.118 0.982 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.130 0.396 -0.518 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.589 1.394 1.737 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.922 1.229 -0.884 1.00 0.00 C ATOM 0 H ILE A 359 6.199 -2.142 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 359 8.275 -0.613 0.856 1.00 0.00 H new ATOM 0 HB ILE A 359 5.288 -0.249 1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.031 0.908 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.082 -0.553 -1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.825 2.147 1.542 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.628 1.185 2.806 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.558 1.766 1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.902 1.386 -1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.015 0.709 -0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.978 2.193 -0.378 1.00 0.00 H new ATOM 237 N CYS A 360 6.401 -1.787 3.331 1.00 0.00 N ATOM 238 CA CYS A 360 6.387 -2.065 4.762 1.00 0.00 C ATOM 239 C CYS A 360 6.596 -3.553 5.028 1.00 0.00 C ATOM 240 O CYS A 360 7.215 -3.937 6.020 1.00 0.00 O ATOM 241 CB CYS A 360 5.066 -1.605 5.380 1.00 0.00 C ATOM 242 SG CYS A 360 3.589 -2.347 4.613 1.00 0.00 S ATOM 0 H CYS A 360 5.562 -2.088 2.835 1.00 0.00 H new ATOM 0 HA CYS A 360 7.206 -1.513 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.071 -1.847 6.443 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.998 -0.520 5.300 1.00 0.00 H new ATOM 0 HG CYS A 360 3.619 -2.146 3.329 1.00 0.00 H new ATOM 247 N GLY A 361 6.073 -4.388 4.135 1.00 0.00 N ATOM 248 CA GLY A 361 6.212 -5.824 4.291 1.00 0.00 C ATOM 249 C GLY A 361 4.963 -6.469 4.860 1.00 0.00 C ATOM 250 O GLY A 361 4.973 -6.975 5.982 1.00 0.00 O ATOM 0 H GLY A 361 5.555 -4.095 3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.440 -6.271 3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 361 7.057 -6.035 4.946 1.00 0.00 H new ATOM 254 N LYS A 362 3.884 -6.450 4.085 1.00 0.00 N ATOM 255 CA LYS A 362 2.621 -7.037 4.517 1.00 0.00 C ATOM 256 C LYS A 362 1.932 -7.756 3.362 1.00 0.00 C ATOM 257 O LYS A 362 2.336 -7.623 2.207 1.00 0.00 O ATOM 258 CB LYS A 362 1.698 -5.954 5.081 1.00 0.00 C ATOM 259 CG LYS A 362 2.127 -5.439 6.444 1.00 0.00 C ATOM 260 CD LYS A 362 0.974 -4.770 7.174 1.00 0.00 C ATOM 261 CE LYS A 362 0.001 -5.794 7.736 1.00 0.00 C ATOM 262 NZ LYS A 362 0.542 -6.467 8.949 1.00 0.00 N ATOM 0 H LYS A 362 3.859 -6.034 3.154 1.00 0.00 H new ATOM 0 HA LYS A 362 2.836 -7.766 5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.662 -5.119 4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.686 -6.353 5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.508 -6.266 7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.945 -4.729 6.325 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.364 -4.154 7.984 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.448 -4.103 6.491 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.940 -5.303 7.983 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.220 -6.542 6.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -0.194 -7.069 9.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 1.360 -7.053 8.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 0.839 -5.749 9.641 1.00 0.00 H new ATOM 276 N ILE A 363 0.891 -8.517 3.682 1.00 0.00 N ATOM 277 CA ILE A 363 0.145 -9.255 2.670 1.00 0.00 C ATOM 278 C ILE A 363 -1.302 -8.778 2.598 1.00 0.00 C ATOM 279 O ILE A 363 -1.906 -8.437 3.614 1.00 0.00 O ATOM 280 CB ILE A 363 0.161 -10.769 2.951 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.601 -11.282 3.018 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.623 -11.515 1.881 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.365 -11.108 1.724 1.00 0.00 C ATOM 0 H ILE A 363 0.545 -8.639 4.634 1.00 0.00 H new ATOM 0 HA ILE A 363 0.636 -9.066 1.715 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.315 -10.950 3.915 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.128 -10.758 3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.590 -12.339 3.285 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.602 -12.584 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.656 -11.166 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 363 -0.173 -11.330 0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.377 -11.493 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 363 1.861 -11.655 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.408 -10.050 1.466 1.00 0.00 H new ATOM 295 N PHE A 364 -1.853 -8.760 1.389 1.00 0.00 N ATOM 296 CA PHE A 364 -3.230 -8.326 1.183 1.00 0.00 C ATOM 297 C PHE A 364 -3.955 -9.259 0.216 1.00 0.00 C ATOM 298 O PHE A 364 -3.325 -9.997 -0.541 1.00 0.00 O ATOM 299 CB PHE A 364 -3.261 -6.894 0.647 1.00 0.00 C ATOM 300 CG PHE A 364 -2.691 -5.884 1.601 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.378 -5.534 2.753 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.468 -5.284 1.347 1.00 0.00 C ATOM 303 CE1 PHE A 364 -2.856 -4.606 3.634 1.00 0.00 C ATOM 304 CE2 PHE A 364 -0.941 -4.355 2.224 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.636 -4.015 3.368 1.00 0.00 C ATOM 0 H PHE A 364 -1.367 -9.041 0.537 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.742 -8.358 2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.704 -6.853 -0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.291 -6.623 0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.333 -5.992 2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.920 -5.545 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.401 -4.343 4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 364 0.014 -3.895 2.015 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.226 -3.288 4.054 1.00 0.00 H new ATOM 315 N ARG A 365 -5.283 -9.219 0.250 1.00 0.00 N ATOM 316 CA ARG A 365 -6.095 -10.061 -0.621 1.00 0.00 C ATOM 317 C ARG A 365 -5.894 -9.682 -2.085 1.00 0.00 C ATOM 318 O ARG A 365 -5.504 -10.514 -2.905 1.00 0.00 O ATOM 319 CB ARG A 365 -7.574 -9.939 -0.250 1.00 0.00 C ATOM 320 CG ARG A 365 -7.865 -10.264 1.206 1.00 0.00 C ATOM 321 CD ARG A 365 -7.990 -11.764 1.427 1.00 0.00 C ATOM 322 NE ARG A 365 -9.237 -12.295 0.884 1.00 0.00 N ATOM 323 CZ ARG A 365 -9.692 -13.515 1.147 1.00 0.00 C ATOM 324 NH1 ARG A 365 -9.007 -14.325 1.941 1.00 0.00 N ATOM 325 NH2 ARG A 365 -10.836 -13.927 0.615 1.00 0.00 N ATOM 0 H ARG A 365 -5.819 -8.613 0.871 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.777 -11.095 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.910 -8.924 -0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -8.156 -10.606 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.068 -9.867 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.788 -9.772 1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -7.146 -12.271 0.959 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -7.939 -11.979 2.494 1.00 0.00 H new ATOM 0 HE ARG A 365 -9.789 -11.697 0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -8.128 -14.012 2.352 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -9.359 -15.261 2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -11.367 -13.307 0.004 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -11.184 -14.864 0.818 1.00 0.00 H new ATOM 339 N ASP A 366 -6.163 -8.421 -2.407 1.00 0.00 N ATOM 340 CA ASP A 366 -6.012 -7.931 -3.772 1.00 0.00 C ATOM 341 C ASP A 366 -5.546 -6.478 -3.779 1.00 0.00 C ATOM 342 O ASP A 366 -5.340 -5.876 -2.725 1.00 0.00 O ATOM 343 CB ASP A 366 -7.332 -8.061 -4.533 1.00 0.00 C ATOM 344 CG ASP A 366 -8.406 -7.139 -3.989 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.238 -6.632 -2.860 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.415 -6.924 -4.693 1.00 0.00 O ATOM 0 H ASP A 366 -6.487 -7.720 -1.741 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.255 -8.539 -4.268 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -7.164 -7.837 -5.587 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.680 -9.092 -4.478 1.00 0.00 H new ATOM 351 N VAL A 367 -5.383 -5.921 -4.975 1.00 0.00 N ATOM 352 CA VAL A 367 -4.942 -4.538 -5.120 1.00 0.00 C ATOM 353 C VAL A 367 -5.969 -3.571 -4.542 1.00 0.00 C ATOM 354 O VAL A 367 -5.627 -2.468 -4.115 1.00 0.00 O ATOM 355 CB VAL A 367 -4.690 -4.181 -6.596 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.093 -2.787 -6.715 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.783 -5.215 -7.247 1.00 0.00 C ATOM 0 H VAL A 367 -5.549 -6.406 -5.857 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.007 -4.444 -4.567 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.645 -4.187 -7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.922 -2.553 -7.766 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.782 -2.058 -6.288 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.146 -2.749 -6.176 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.616 -4.947 -8.290 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.828 -5.244 -6.722 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.255 -6.196 -7.196 1.00 0.00 H new ATOM 367 N TYR A 368 -7.229 -3.991 -4.533 1.00 0.00 N ATOM 368 CA TYR A 368 -8.307 -3.160 -4.010 1.00 0.00 C ATOM 369 C TYR A 368 -8.025 -2.745 -2.569 1.00 0.00 C ATOM 370 O TYR A 368 -8.334 -1.624 -2.162 1.00 0.00 O ATOM 371 CB TYR A 368 -9.639 -3.910 -4.085 1.00 0.00 C ATOM 372 CG TYR A 368 -10.841 -3.040 -3.795 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.021 -1.830 -4.453 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.795 -3.427 -2.862 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.118 -1.031 -4.191 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.895 -2.635 -2.595 1.00 0.00 C ATOM 377 CZ TYR A 368 -13.052 -1.438 -3.262 1.00 0.00 C ATOM 378 OH TYR A 368 -14.146 -0.646 -2.997 1.00 0.00 O ATOM 0 H TYR A 368 -7.529 -4.901 -4.882 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.368 -2.261 -4.623 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.746 -4.344 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.621 -4.738 -3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.292 -1.508 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.675 -4.363 -2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.243 -0.093 -4.711 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.628 -2.951 -1.868 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.706 -1.078 -2.319 1.00 0.00 H new ATOM 388 N HIS A 369 -7.435 -3.656 -1.802 1.00 0.00 N ATOM 389 CA HIS A 369 -7.109 -3.385 -0.406 1.00 0.00 C ATOM 390 C HIS A 369 -5.794 -2.619 -0.294 1.00 0.00 C ATOM 391 O HIS A 369 -5.569 -1.891 0.673 1.00 0.00 O ATOM 392 CB HIS A 369 -7.020 -4.693 0.382 1.00 0.00 C ATOM 393 CG HIS A 369 -8.352 -5.325 0.646 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.592 -6.152 1.722 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.520 -5.245 -0.034 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.850 -6.556 1.693 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.435 -6.019 0.637 1.00 0.00 N ATOM 0 H HIS A 369 -7.173 -4.588 -2.123 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.904 -2.770 0.015 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.396 -5.397 -0.168 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.523 -4.502 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.699 -4.678 -0.936 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.320 -7.213 2.410 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.408 -6.157 0.364 1.00 0.00 H new ATOM 405 N LEU A 370 -4.930 -2.789 -1.288 1.00 0.00 N ATOM 406 CA LEU A 370 -3.637 -2.115 -1.302 1.00 0.00 C ATOM 407 C LEU A 370 -3.791 -0.648 -1.691 1.00 0.00 C ATOM 408 O LEU A 370 -3.016 0.204 -1.260 1.00 0.00 O ATOM 409 CB LEU A 370 -2.684 -2.814 -2.273 1.00 0.00 C ATOM 410 CG LEU A 370 -1.348 -2.114 -2.525 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.449 -2.223 -1.303 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.661 -2.700 -3.749 1.00 0.00 C ATOM 0 H LEU A 370 -5.102 -3.388 -2.095 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.220 -2.164 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.481 -3.815 -1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.194 -2.933 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.543 -1.058 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.497 -1.719 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.938 -1.754 -0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.261 -3.274 -1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.288 -2.190 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.479 -3.763 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.299 -2.568 -4.623 1.00 0.00 H new ATOM 424 N ASN A 371 -4.801 -0.361 -2.507 1.00 0.00 N ATOM 425 CA ASN A 371 -5.058 1.003 -2.954 1.00 0.00 C ATOM 426 C ASN A 371 -5.146 1.957 -1.766 1.00 0.00 C ATOM 427 O ASN A 371 -4.482 2.992 -1.739 1.00 0.00 O ATOM 428 CB ASN A 371 -6.355 1.060 -3.765 1.00 0.00 C ATOM 429 CG ASN A 371 -6.166 0.579 -5.191 1.00 0.00 C ATOM 430 OD1 ASN A 371 -6.892 -0.296 -5.663 1.00 0.00 O ATOM 431 ND2 ASN A 371 -5.188 1.150 -5.883 1.00 0.00 N ATOM 0 H ASN A 371 -5.454 -1.055 -2.872 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.227 1.314 -3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.114 0.449 -3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.729 2.084 -3.776 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -5.013 0.867 -6.847 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -4.611 1.872 -5.451 1.00 0.00 H new ATOM 438 N ARG A 372 -5.970 1.599 -0.787 1.00 0.00 N ATOM 439 CA ARG A 372 -6.145 2.422 0.403 1.00 0.00 C ATOM 440 C ARG A 372 -4.894 2.390 1.276 1.00 0.00 C ATOM 441 O ARG A 372 -4.541 3.384 1.911 1.00 0.00 O ATOM 442 CB ARG A 372 -7.354 1.943 1.208 1.00 0.00 C ATOM 443 CG ARG A 372 -7.604 2.750 2.472 1.00 0.00 C ATOM 444 CD ARG A 372 -9.080 2.771 2.837 1.00 0.00 C ATOM 445 NE ARG A 372 -9.558 1.457 3.259 1.00 0.00 N ATOM 446 CZ ARG A 372 -9.228 0.890 4.414 1.00 0.00 C ATOM 447 NH1 ARG A 372 -8.423 1.520 5.259 1.00 0.00 N ATOM 448 NH2 ARG A 372 -9.704 -0.308 4.727 1.00 0.00 N ATOM 0 H ARG A 372 -6.527 0.744 -0.795 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.316 3.449 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.241 1.989 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.209 0.897 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.030 2.325 3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.249 3.771 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.245 3.491 3.638 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.661 3.110 1.979 1.00 0.00 H new ATOM 0 HE ARG A 372 -10.180 0.946 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -8.056 2.442 5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -8.171 1.083 6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.324 -0.795 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -9.450 -0.742 5.614 1.00 0.00 H new ATOM 462 N HIS A 373 -4.228 1.240 1.304 1.00 0.00 N ATOM 463 CA HIS A 373 -3.016 1.077 2.099 1.00 0.00 C ATOM 464 C HIS A 373 -1.904 1.989 1.588 1.00 0.00 C ATOM 465 O HIS A 373 -1.070 2.461 2.360 1.00 0.00 O ATOM 466 CB HIS A 373 -2.552 -0.380 2.067 1.00 0.00 C ATOM 467 CG HIS A 373 -1.267 -0.615 2.800 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.194 -0.736 4.172 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.000 -0.753 2.344 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.062 -0.937 4.528 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.807 -0.952 3.437 1.00 0.00 N ATOM 0 H HIS A 373 -4.507 0.407 0.785 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.246 1.355 3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.329 -1.010 2.501 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.431 -0.692 1.030 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.317 -0.714 1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.419 -1.067 5.539 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.817 -1.089 3.411 1.00 0.00 H new ATOM 479 N LYS A 374 -1.898 2.231 0.282 1.00 0.00 N ATOM 480 CA LYS A 374 -0.891 3.087 -0.334 1.00 0.00 C ATOM 481 C LYS A 374 -1.128 4.551 0.022 1.00 0.00 C ATOM 482 O LYS A 374 -0.182 5.321 0.190 1.00 0.00 O ATOM 483 CB LYS A 374 -0.903 2.912 -1.854 1.00 0.00 C ATOM 484 CG LYS A 374 -0.248 1.625 -2.324 1.00 0.00 C ATOM 485 CD LYS A 374 0.048 1.661 -3.814 1.00 0.00 C ATOM 486 CE LYS A 374 -1.231 1.636 -4.637 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.748 3.007 -4.901 1.00 0.00 N ATOM 0 H LYS A 374 -2.580 1.846 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 374 0.085 2.792 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.935 2.934 -2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.392 3.758 -2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.678 1.465 -1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.901 0.781 -2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.617 2.560 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.672 0.808 -4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -1.043 1.130 -5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.990 1.057 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.716 3.091 -4.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -1.136 3.705 -4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.754 3.184 -5.926 1.00 0.00 H new ATOM 501 N LEU A 375 -2.397 4.928 0.138 1.00 0.00 N ATOM 502 CA LEU A 375 -2.759 6.300 0.476 1.00 0.00 C ATOM 503 C LEU A 375 -2.092 6.734 1.777 1.00 0.00 C ATOM 504 O LEU A 375 -1.839 7.920 1.991 1.00 0.00 O ATOM 505 CB LEU A 375 -4.278 6.432 0.600 1.00 0.00 C ATOM 506 CG LEU A 375 -5.073 6.270 -0.696 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.565 6.399 -0.427 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.626 7.295 -1.728 1.00 0.00 C ATOM 0 H LEU A 375 -3.192 4.303 0.003 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.408 6.950 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.630 5.688 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.504 7.411 1.022 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.881 5.274 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -7.115 6.281 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.876 5.627 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.775 7.382 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -5.203 7.165 -2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.788 8.299 -1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.567 7.156 -1.943 1.00 0.00 H new ATOM 520 N SER A 376 -1.807 5.766 2.642 1.00 0.00 N ATOM 521 CA SER A 376 -1.170 6.049 3.923 1.00 0.00 C ATOM 522 C SER A 376 0.345 6.136 3.769 1.00 0.00 C ATOM 523 O SER A 376 1.013 6.875 4.493 1.00 0.00 O ATOM 524 CB SER A 376 -1.529 4.967 4.944 1.00 0.00 C ATOM 525 OG SER A 376 -0.667 5.021 6.068 1.00 0.00 O ATOM 0 H SER A 376 -2.007 4.779 2.479 1.00 0.00 H new ATOM 0 HA SER A 376 -1.537 7.012 4.279 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.562 5.096 5.267 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.461 3.985 4.477 1.00 0.00 H new ATOM 0 HG SER A 376 -0.918 4.321 6.706 1.00 0.00 H new ATOM 531 N HIS A 377 0.882 5.375 2.821 1.00 0.00 N ATOM 532 CA HIS A 377 2.319 5.366 2.570 1.00 0.00 C ATOM 533 C HIS A 377 2.767 6.676 1.928 1.00 0.00 C ATOM 534 O HIS A 377 2.622 6.868 0.721 1.00 0.00 O ATOM 535 CB HIS A 377 2.693 4.189 1.669 1.00 0.00 C ATOM 536 CG HIS A 377 2.994 2.930 2.422 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.710 2.910 3.600 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.668 1.642 2.160 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.814 1.665 4.029 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.190 0.876 3.173 1.00 0.00 N ATOM 0 H HIS A 377 0.344 4.757 2.214 1.00 0.00 H new ATOM 0 HA HIS A 377 2.829 5.258 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 377 1.875 4.000 0.974 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.563 4.462 1.071 1.00 0.00 H new ATOM 0 HD1 HIS A 377 4.099 3.729 4.067 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.103 1.284 1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.323 1.346 4.927 1.00 0.00 H new