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 -176:sc= -0.0106 USER MOD Set 1.2: A 360 CYS SG : rot -104:sc= 0.0929 USER MOD Set 1.3: A 373 HIS : no HE2:sc= 0.106 K(o=0.28,f=-3) USER MOD Set 1.4: A 377 HIS : no HE2:sc= 0.0866 K(o=0.28,f=-1.2) USER MOD Single : A 354 GLN : amide:sc= -0.923 K(o=-0.92,f=-1.5) USER MOD Single : A 362 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 371 ASN : amide:sc= -0.358 K(o=-0.36,f=-4!) USER MOD Single : A 374 LYS NZ :NH3+ -147:sc= -0.305 (180deg=-1.36) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -0.733 -13.681 -4.277 1.00 0.00 N ATOM 151 CA GLN A 354 -1.465 -12.520 -3.785 1.00 0.00 C ATOM 152 C GLN A 354 -0.573 -11.282 -3.767 1.00 0.00 C ATOM 153 O GLN A 354 0.582 -11.330 -4.189 1.00 0.00 O ATOM 154 CB GLN A 354 -2.010 -12.791 -2.382 1.00 0.00 C ATOM 155 CG GLN A 354 -0.947 -12.743 -1.296 1.00 0.00 C ATOM 156 CD GLN A 354 0.104 -13.823 -1.461 1.00 0.00 C ATOM 157 OE1 GLN A 354 1.073 -13.655 -2.202 1.00 0.00 O ATOM 158 NE2 GLN A 354 -0.082 -14.941 -0.769 1.00 0.00 N ATOM 0 HA GLN A 354 -2.300 -12.335 -4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.784 -12.058 -2.154 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.486 -13.771 -2.369 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.464 -11.766 -1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -1.423 -12.851 -0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -0.899 -15.038 -0.167 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.593 -15.703 -0.840 1.00 0.00 H new ATOM 167 N VAL A 355 -1.118 -10.174 -3.276 1.00 0.00 N ATOM 168 CA VAL A 355 -0.372 -8.923 -3.202 1.00 0.00 C ATOM 169 C VAL A 355 0.457 -8.852 -1.924 1.00 0.00 C ATOM 170 O VAL A 355 0.004 -9.259 -0.855 1.00 0.00 O ATOM 171 CB VAL A 355 -1.313 -7.704 -3.258 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.512 -6.416 -3.373 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.290 -7.839 -4.416 1.00 0.00 C ATOM 0 H VAL A 355 -2.073 -10.117 -2.923 1.00 0.00 H new ATOM 0 HA VAL A 355 0.293 -8.900 -4.065 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.886 -7.666 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.193 -5.566 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.144 -6.317 -2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.088 -6.441 -4.282 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.947 -6.970 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.737 -7.903 -5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.887 -8.741 -4.285 1.00 0.00 H new ATOM 183 N ALA A 356 1.675 -8.333 -2.044 1.00 0.00 N ATOM 184 CA ALA A 356 2.567 -8.207 -0.899 1.00 0.00 C ATOM 185 C ALA A 356 3.323 -6.883 -0.935 1.00 0.00 C ATOM 186 O ALA A 356 4.241 -6.702 -1.735 1.00 0.00 O ATOM 187 CB ALA A 356 3.544 -9.373 -0.859 1.00 0.00 C ATOM 0 H ALA A 356 2.066 -7.993 -2.923 1.00 0.00 H new ATOM 0 HA ALA A 356 1.960 -8.225 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.204 -9.265 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.991 -10.309 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.138 -9.381 -1.773 1.00 0.00 H new ATOM 193 N CYS A 357 2.930 -5.959 -0.064 1.00 0.00 N ATOM 194 CA CYS A 357 3.570 -4.651 0.004 1.00 0.00 C ATOM 195 C CYS A 357 5.005 -4.772 0.507 1.00 0.00 C ATOM 196 O CYS A 357 5.242 -5.174 1.646 1.00 0.00 O ATOM 197 CB CYS A 357 2.774 -3.718 0.919 1.00 0.00 C ATOM 198 SG CYS A 357 3.240 -1.962 0.778 1.00 0.00 S ATOM 0 H CYS A 357 2.171 -6.092 0.604 1.00 0.00 H new ATOM 0 HA CYS A 357 3.591 -4.232 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.713 -3.821 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.910 -4.037 1.952 1.00 0.00 H new ATOM 0 HG CYS A 357 2.571 -1.264 1.647 1.00 0.00 H new ATOM 203 N GLU A 358 5.959 -4.421 -0.350 1.00 0.00 N ATOM 204 CA GLU A 358 7.370 -4.491 0.008 1.00 0.00 C ATOM 205 C GLU A 358 7.801 -3.242 0.772 1.00 0.00 C ATOM 206 O GLU A 358 8.766 -3.271 1.536 1.00 0.00 O ATOM 207 CB GLU A 358 8.230 -4.656 -1.247 1.00 0.00 C ATOM 208 CG GLU A 358 8.274 -3.415 -2.122 1.00 0.00 C ATOM 209 CD GLU A 358 8.759 -3.710 -3.529 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.918 -4.053 -4.386 1.00 0.00 O ATOM 211 OE2 GLU A 358 9.979 -3.597 -3.772 1.00 0.00 O ATOM 0 H GLU A 358 5.780 -4.086 -1.296 1.00 0.00 H new ATOM 0 HA GLU A 358 7.511 -5.358 0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 358 9.246 -4.917 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.846 -5.490 -1.834 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.279 -2.973 -2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.930 -2.675 -1.663 1.00 0.00 H new ATOM 218 N ILE A 359 7.078 -2.147 0.559 1.00 0.00 N ATOM 219 CA ILE A 359 7.385 -0.889 1.227 1.00 0.00 C ATOM 220 C ILE A 359 7.502 -1.081 2.735 1.00 0.00 C ATOM 221 O ILE A 359 8.470 -0.640 3.355 1.00 0.00 O ATOM 222 CB ILE A 359 6.311 0.178 0.939 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.195 0.421 -0.567 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.642 1.472 1.666 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.903 1.096 -0.972 1.00 0.00 C ATOM 0 H ILE A 359 6.276 -2.106 -0.070 1.00 0.00 H new ATOM 0 HA ILE A 359 8.341 -0.547 0.831 1.00 0.00 H new ATOM 0 HB ILE A 359 5.351 -0.185 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.034 1.035 -0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.276 -0.533 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.874 2.216 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.680 1.287 2.740 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.610 1.842 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.889 1.237 -2.053 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.059 0.473 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.829 2.065 -0.479 1.00 0.00 H new ATOM 237 N CYS A 360 6.511 -1.745 3.320 1.00 0.00 N ATOM 238 CA CYS A 360 6.502 -1.998 4.756 1.00 0.00 C ATOM 239 C CYS A 360 6.585 -3.494 5.045 1.00 0.00 C ATOM 240 O CYS A 360 7.257 -3.920 5.983 1.00 0.00 O ATOM 241 CB CYS A 360 5.238 -1.414 5.390 1.00 0.00 C ATOM 242 SG CYS A 360 3.692 -1.924 4.572 1.00 0.00 S ATOM 0 H CYS A 360 5.703 -2.118 2.821 1.00 0.00 H new ATOM 0 HA CYS A 360 7.376 -1.513 5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.198 -1.713 6.437 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.304 -0.326 5.372 1.00 0.00 H new ATOM 0 HG CYS A 360 3.241 -0.944 3.847 1.00 0.00 H new ATOM 247 N GLY A 361 5.895 -4.288 4.230 1.00 0.00 N ATOM 248 CA GLY A 361 5.904 -5.727 4.415 1.00 0.00 C ATOM 249 C GLY A 361 4.557 -6.263 4.859 1.00 0.00 C ATOM 250 O GLY A 361 4.440 -6.861 5.929 1.00 0.00 O ATOM 0 H GLY A 361 5.331 -3.960 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.193 -6.209 3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.659 -5.990 5.156 1.00 0.00 H new ATOM 254 N LYS A 362 3.536 -6.047 4.037 1.00 0.00 N ATOM 255 CA LYS A 362 2.190 -6.512 4.349 1.00 0.00 C ATOM 256 C LYS A 362 1.672 -7.450 3.264 1.00 0.00 C ATOM 257 O LYS A 362 2.224 -7.506 2.164 1.00 0.00 O ATOM 258 CB LYS A 362 1.240 -5.322 4.506 1.00 0.00 C ATOM 259 CG LYS A 362 1.614 -4.392 5.647 1.00 0.00 C ATOM 260 CD LYS A 362 0.926 -4.793 6.941 1.00 0.00 C ATOM 261 CE LYS A 362 -0.567 -4.512 6.890 1.00 0.00 C ATOM 262 NZ LYS A 362 -1.225 -4.767 8.202 1.00 0.00 N ATOM 0 H LYS A 362 3.615 -5.552 3.149 1.00 0.00 H new ATOM 0 HA LYS A 362 2.232 -7.062 5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.225 -4.754 3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.228 -5.694 4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.695 -4.405 5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 362 1.339 -3.369 5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.091 -5.854 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.371 -4.249 7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.732 -3.475 6.597 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -1.028 -5.137 6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -2.242 -4.564 8.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.090 -5.763 8.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -0.803 -4.153 8.927 1.00 0.00 H new ATOM 276 N ILE A 363 0.609 -8.183 3.578 1.00 0.00 N ATOM 277 CA ILE A 363 0.016 -9.115 2.628 1.00 0.00 C ATOM 278 C ILE A 363 -1.460 -8.806 2.403 1.00 0.00 C ATOM 279 O ILE A 363 -2.204 -8.552 3.350 1.00 0.00 O ATOM 280 CB ILE A 363 0.157 -10.572 3.107 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.618 -10.884 3.440 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.366 -11.531 2.048 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.540 -10.810 2.244 1.00 0.00 C ATOM 0 H ILE A 363 0.141 -8.149 4.484 1.00 0.00 H new ATOM 0 HA ILE A 363 0.557 -8.996 1.689 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.438 -10.700 4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 363 1.966 -10.185 4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.678 -11.882 3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.259 -12.557 2.401 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.418 -11.321 1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.204 -11.403 1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.559 -11.043 2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.217 -11.529 1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.510 -9.805 1.823 1.00 0.00 H new ATOM 295 N PHE A 364 -1.878 -8.832 1.142 1.00 0.00 N ATOM 296 CA PHE A 364 -3.267 -8.556 0.791 1.00 0.00 C ATOM 297 C PHE A 364 -3.752 -9.506 -0.300 1.00 0.00 C ATOM 298 O PHE A 364 -3.002 -9.855 -1.212 1.00 0.00 O ATOM 299 CB PHE A 364 -3.418 -7.106 0.325 1.00 0.00 C ATOM 300 CG PHE A 364 -2.831 -6.105 1.279 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.513 -5.743 2.430 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.598 -5.527 1.025 1.00 0.00 C ATOM 303 CE1 PHE A 364 -2.975 -4.823 3.310 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.056 -4.606 1.901 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.745 -4.253 3.045 1.00 0.00 C ATOM 0 H PHE A 364 -1.275 -9.041 0.346 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.878 -8.711 1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.939 -6.994 -0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.476 -6.886 0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.476 -6.185 2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -1.054 -5.799 0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.516 -4.550 4.204 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.094 -4.162 1.691 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.323 -3.533 3.731 1.00 0.00 H new ATOM 315 N ARG A 365 -5.010 -9.920 -0.199 1.00 0.00 N ATOM 316 CA ARG A 365 -5.596 -10.831 -1.175 1.00 0.00 C ATOM 317 C ARG A 365 -5.869 -10.113 -2.493 1.00 0.00 C ATOM 318 O ARG A 365 -5.476 -10.583 -3.561 1.00 0.00 O ATOM 319 CB ARG A 365 -6.893 -11.431 -0.630 1.00 0.00 C ATOM 320 CG ARG A 365 -6.715 -12.179 0.681 1.00 0.00 C ATOM 321 CD ARG A 365 -8.009 -12.846 1.122 1.00 0.00 C ATOM 322 NE ARG A 365 -8.870 -11.931 1.867 1.00 0.00 N ATOM 323 CZ ARG A 365 -9.924 -12.326 2.573 1.00 0.00 C ATOM 324 NH1 ARG A 365 -10.244 -13.611 2.631 1.00 0.00 N ATOM 325 NH2 ARG A 365 -10.659 -11.433 3.225 1.00 0.00 N ATOM 0 H ARG A 365 -5.644 -9.639 0.549 1.00 0.00 H new ATOM 0 HA ARG A 365 -4.882 -11.634 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.621 -10.632 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.309 -12.111 -1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -5.936 -12.933 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -6.379 -11.487 1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -8.543 -13.215 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -7.777 -13.712 1.742 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.650 -10.935 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -9.680 -14.300 2.133 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -11.054 -13.911 3.174 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -10.415 -10.444 3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -11.468 -11.736 3.767 1.00 0.00 H new ATOM 339 N ASP A 366 -6.545 -8.972 -2.410 1.00 0.00 N ATOM 340 CA ASP A 366 -6.870 -8.189 -3.596 1.00 0.00 C ATOM 341 C ASP A 366 -6.111 -6.865 -3.598 1.00 0.00 C ATOM 342 O ASP A 366 -5.543 -6.462 -2.583 1.00 0.00 O ATOM 343 CB ASP A 366 -8.376 -7.927 -3.663 1.00 0.00 C ATOM 344 CG ASP A 366 -8.865 -7.723 -5.084 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.258 -8.302 -6.010 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.856 -6.986 -5.270 1.00 0.00 O ATOM 0 H ASP A 366 -6.878 -8.569 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.569 -8.762 -4.473 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.908 -8.766 -3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.615 -7.045 -3.069 1.00 0.00 H new ATOM 351 N VAL A 367 -6.104 -6.195 -4.746 1.00 0.00 N ATOM 352 CA VAL A 367 -5.414 -4.917 -4.881 1.00 0.00 C ATOM 353 C VAL A 367 -6.229 -3.785 -4.265 1.00 0.00 C ATOM 354 O VAL A 367 -5.676 -2.780 -3.819 1.00 0.00 O ATOM 355 CB VAL A 367 -5.130 -4.586 -6.358 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.422 -3.245 -6.478 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.309 -5.692 -7.003 1.00 0.00 C ATOM 0 H VAL A 367 -6.568 -6.516 -5.596 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.467 -5.010 -4.349 1.00 0.00 H new ATOM 0 HB VAL A 367 -6.081 -4.516 -6.886 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.230 -3.028 -7.529 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -5.052 -2.462 -6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.477 -3.283 -5.936 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -4.118 -5.442 -8.046 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.361 -5.797 -6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.859 -6.631 -6.950 1.00 0.00 H new ATOM 367 N TYR A 368 -7.546 -3.956 -4.243 1.00 0.00 N ATOM 368 CA TYR A 368 -8.438 -2.948 -3.684 1.00 0.00 C ATOM 369 C TYR A 368 -8.004 -2.559 -2.274 1.00 0.00 C ATOM 370 O TYR A 368 -8.200 -1.422 -1.843 1.00 0.00 O ATOM 371 CB TYR A 368 -9.877 -3.465 -3.662 1.00 0.00 C ATOM 372 CG TYR A 368 -10.882 -2.442 -3.181 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.847 -1.134 -3.647 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.866 -2.785 -2.263 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.762 -0.196 -3.209 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.786 -1.854 -1.821 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.730 -0.561 -2.297 1.00 0.00 C ATOM 378 OH TYR A 368 -13.645 0.370 -1.860 1.00 0.00 O ATOM 0 H TYR A 368 -8.019 -4.783 -4.606 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.387 -2.063 -4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -10.153 -3.789 -4.666 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.929 -4.343 -3.018 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.092 -0.845 -4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.913 -3.797 -1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.719 0.818 -3.579 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.545 -2.137 -1.107 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.258 -0.049 -1.221 1.00 0.00 H new ATOM 388 N HIS A 369 -7.413 -3.512 -1.560 1.00 0.00 N ATOM 389 CA HIS A 369 -6.950 -3.270 -0.198 1.00 0.00 C ATOM 390 C HIS A 369 -5.629 -2.506 -0.201 1.00 0.00 C ATOM 391 O HIS A 369 -5.364 -1.700 0.692 1.00 0.00 O ATOM 392 CB HIS A 369 -6.785 -4.593 0.550 1.00 0.00 C ATOM 393 CG HIS A 369 -8.085 -5.238 0.920 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.007 -5.662 -0.014 1.00 0.00 N ATOM 395 CD2 HIS A 369 -8.615 -5.533 2.130 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.049 -6.187 0.606 1.00 0.00 C ATOM 397 NE2 HIS A 369 -9.835 -6.122 1.908 1.00 0.00 N ATOM 0 H HIS A 369 -7.244 -4.458 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.699 -2.664 0.312 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.210 -5.282 -0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.204 -4.419 1.456 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -8.162 -5.341 3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -10.926 -6.599 0.130 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.473 -6.455 2.631 1.00 0.00 H new ATOM 405 N LEU A 370 -4.804 -2.765 -1.210 1.00 0.00 N ATOM 406 CA LEU A 370 -3.510 -2.103 -1.329 1.00 0.00 C ATOM 407 C LEU A 370 -3.678 -0.657 -1.786 1.00 0.00 C ATOM 408 O LEU A 370 -2.847 0.199 -1.487 1.00 0.00 O ATOM 409 CB LEU A 370 -2.616 -2.860 -2.313 1.00 0.00 C ATOM 410 CG LEU A 370 -1.294 -2.183 -2.676 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.371 -2.132 -1.468 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.623 -2.909 -3.832 1.00 0.00 C ATOM 0 H LEU A 370 -5.008 -3.429 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.039 -2.102 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.395 -3.841 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.180 -3.027 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.505 -1.161 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.565 -1.647 -1.745 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.849 -1.567 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.166 -3.146 -1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.316 -2.413 -4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.425 -3.942 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.279 -2.892 -4.702 1.00 0.00 H new ATOM 424 N ASN A 371 -4.760 -0.393 -2.510 1.00 0.00 N ATOM 425 CA ASN A 371 -5.039 0.949 -3.007 1.00 0.00 C ATOM 426 C ASN A 371 -5.018 1.966 -1.869 1.00 0.00 C ATOM 427 O ASN A 371 -4.229 2.911 -1.882 1.00 0.00 O ATOM 428 CB ASN A 371 -6.397 0.984 -3.711 1.00 0.00 C ATOM 429 CG ASN A 371 -6.329 0.439 -5.125 1.00 0.00 C ATOM 430 OD1 ASN A 371 -6.830 -0.649 -5.408 1.00 0.00 O ATOM 431 ND2 ASN A 371 -5.705 1.195 -6.021 1.00 0.00 N ATOM 0 H ASN A 371 -5.458 -1.091 -2.766 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.260 1.213 -3.722 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.117 0.403 -3.135 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.763 2.010 -3.737 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -5.627 0.880 -6.988 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -5.304 2.091 -5.742 1.00 0.00 H new ATOM 438 N ARG A 372 -5.889 1.763 -0.886 1.00 0.00 N ATOM 439 CA ARG A 372 -5.971 2.662 0.259 1.00 0.00 C ATOM 440 C ARG A 372 -4.711 2.568 1.115 1.00 0.00 C ATOM 441 O ARG A 372 -4.255 3.564 1.677 1.00 0.00 O ATOM 442 CB ARG A 372 -7.202 2.332 1.106 1.00 0.00 C ATOM 443 CG ARG A 372 -7.535 3.398 2.136 1.00 0.00 C ATOM 444 CD ARG A 372 -8.981 3.295 2.597 1.00 0.00 C ATOM 445 NE ARG A 372 -9.384 4.448 3.398 1.00 0.00 N ATOM 446 CZ ARG A 372 -9.090 4.586 4.686 1.00 0.00 C ATOM 447 NH1 ARG A 372 -8.394 3.649 5.315 1.00 0.00 N ATOM 448 NH2 ARG A 372 -9.492 5.664 5.347 1.00 0.00 N ATOM 0 H ARG A 372 -6.547 0.984 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.059 3.682 -0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.060 2.194 0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.037 1.383 1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -6.870 3.297 2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.357 4.385 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.633 3.212 1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.111 2.384 3.182 1.00 0.00 H new ATOM 0 HE ARG A 372 -9.920 5.187 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -8.083 2.819 4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -8.170 3.758 6.304 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.027 6.387 4.866 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -9.266 5.770 6.336 1.00 0.00 H new ATOM 462 N HIS A 373 -4.154 1.365 1.209 1.00 0.00 N ATOM 463 CA HIS A 373 -2.947 1.141 1.996 1.00 0.00 C ATOM 464 C HIS A 373 -1.784 1.967 1.454 1.00 0.00 C ATOM 465 O HIS A 373 -0.858 2.310 2.189 1.00 0.00 O ATOM 466 CB HIS A 373 -2.579 -0.343 1.993 1.00 0.00 C ATOM 467 CG HIS A 373 -1.254 -0.633 2.629 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.106 -0.895 3.975 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.012 -0.703 2.095 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.169 -1.112 4.241 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.854 -1.002 3.117 1.00 0.00 N ATOM 0 H HIS A 373 -4.519 0.530 0.750 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.147 1.456 3.020 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.354 -0.902 2.517 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.566 -0.704 0.964 1.00 0.00 H new ATOM 0 HD1 HIS A 373 -1.863 -0.918 4.658 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.249 -0.552 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.582 -1.341 5.213 1.00 0.00 H new ATOM 479 N LYS A 374 -1.839 2.282 0.165 1.00 0.00 N ATOM 480 CA LYS A 374 -0.791 3.068 -0.476 1.00 0.00 C ATOM 481 C LYS A 374 -0.866 4.529 -0.045 1.00 0.00 C ATOM 482 O LYS A 374 0.158 5.165 0.209 1.00 0.00 O ATOM 483 CB LYS A 374 -0.909 2.967 -1.999 1.00 0.00 C ATOM 484 CG LYS A 374 -0.455 1.630 -2.557 1.00 0.00 C ATOM 485 CD LYS A 374 -1.203 1.275 -3.832 1.00 0.00 C ATOM 486 CE LYS A 374 -0.961 2.306 -4.925 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.963 3.406 -4.881 1.00 0.00 N ATOM 0 H LYS A 374 -2.598 2.005 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 374 0.173 2.665 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.946 3.138 -2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.317 3.761 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.615 1.664 -2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.614 0.851 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -0.885 0.292 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -2.271 1.209 -3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.040 2.722 -4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -0.999 1.818 -5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.151 3.743 -5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -2.846 3.054 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.593 4.190 -4.306 1.00 0.00 H new ATOM 501 N LEU A 375 -2.083 5.055 0.037 1.00 0.00 N ATOM 502 CA LEU A 375 -2.292 6.441 0.440 1.00 0.00 C ATOM 503 C LEU A 375 -1.645 6.719 1.793 1.00 0.00 C ATOM 504 O LEU A 375 -1.030 7.765 1.995 1.00 0.00 O ATOM 505 CB LEU A 375 -3.788 6.755 0.503 1.00 0.00 C ATOM 506 CG LEU A 375 -4.509 6.860 -0.841 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.014 6.749 -0.649 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.152 8.165 -1.537 1.00 0.00 C ATOM 0 H LEU A 375 -2.940 4.542 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.823 7.084 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.277 5.981 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.919 7.696 1.037 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.183 6.034 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.511 6.826 -1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.253 5.788 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.358 7.554 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.674 8.223 -2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.449 9.005 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.076 8.203 -1.709 1.00 0.00 H new ATOM 520 N SER A 376 -1.786 5.773 2.716 1.00 0.00 N ATOM 521 CA SER A 376 -1.217 5.916 4.051 1.00 0.00 C ATOM 522 C SER A 376 0.288 6.155 3.977 1.00 0.00 C ATOM 523 O SER A 376 0.839 6.954 4.735 1.00 0.00 O ATOM 524 CB SER A 376 -1.505 4.668 4.888 1.00 0.00 C ATOM 525 OG SER A 376 -2.819 4.701 5.417 1.00 0.00 O ATOM 0 H SER A 376 -2.290 4.899 2.564 1.00 0.00 H new ATOM 0 HA SER A 376 -1.682 6.779 4.527 1.00 0.00 H new ATOM 0 HB2 SER A 376 -1.379 3.777 4.273 1.00 0.00 H new ATOM 0 HB3 SER A 376 -0.784 4.598 5.702 1.00 0.00 H new ATOM 0 HG SER A 376 -2.979 3.892 5.946 1.00 0.00 H new ATOM 531 N HIS A 377 0.947 5.458 3.057 1.00 0.00 N ATOM 532 CA HIS A 377 2.389 5.595 2.882 1.00 0.00 C ATOM 533 C HIS A 377 2.750 7.005 2.425 1.00 0.00 C ATOM 534 O HIS A 377 1.968 7.665 1.741 1.00 0.00 O ATOM 535 CB HIS A 377 2.900 4.571 1.868 1.00 0.00 C ATOM 536 CG HIS A 377 3.105 3.205 2.447 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.656 2.990 3.693 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.826 1.979 1.944 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.710 1.692 3.930 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.212 1.056 2.885 1.00 0.00 N ATOM 0 H HIS A 377 0.506 4.793 2.421 1.00 0.00 H new ATOM 0 HA HIS A 377 2.866 5.411 3.845 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.191 4.504 1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.843 4.925 1.450 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.972 3.720 4.332 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.383 1.767 0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.096 1.229 4.826 1.00 0.00 H new