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 100:sc= 0.584 USER MOD Set 1.2: A 360 CYS SG : rot -58:sc= 0.975 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.0745 K(o=0.64,f=-4) USER MOD Set 1.4: A 377 HIS : no HE2:sc= -0.994 K(o=0.64,f=-0.84) USER MOD Single : A 354 GLN : amide:sc= -0.0184 K(o=-0.018,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 HE2:sc= 0.469 K(o=0.47,f=-1.4!) USER MOD Single : A 371 ASN : amide:sc= 0 K(o=0,f=-1.2) 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 -1.863 -13.199 -4.741 1.00 0.00 N ATOM 151 CA GLN A 354 -2.189 -12.123 -3.813 1.00 0.00 C ATOM 152 C GLN A 354 -1.182 -10.983 -3.927 1.00 0.00 C ATOM 153 O GLN A 354 -0.224 -11.061 -4.696 1.00 0.00 O ATOM 154 CB GLN A 354 -2.219 -12.650 -2.378 1.00 0.00 C ATOM 155 CG GLN A 354 -0.855 -13.065 -1.853 1.00 0.00 C ATOM 156 CD GLN A 354 -0.943 -13.889 -0.583 1.00 0.00 C ATOM 157 OE1 GLN A 354 -2.028 -14.303 -0.173 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.200 -14.130 0.048 1.00 0.00 N ATOM 0 HA GLN A 354 -3.176 -11.740 -4.072 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.631 -11.880 -1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.894 -13.505 -2.328 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.335 -13.640 -2.619 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.257 -12.174 -1.662 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.076 -13.767 -0.328 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.202 -14.678 0.908 1.00 0.00 H new ATOM 167 N VAL A 355 -1.406 -9.923 -3.156 1.00 0.00 N ATOM 168 CA VAL A 355 -0.518 -8.766 -3.170 1.00 0.00 C ATOM 169 C VAL A 355 0.374 -8.743 -1.934 1.00 0.00 C ATOM 170 O VAL A 355 -0.082 -9.013 -0.823 1.00 0.00 O ATOM 171 CB VAL A 355 -1.313 -7.449 -3.241 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.372 -6.265 -3.400 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.321 -7.496 -4.380 1.00 0.00 C ATOM 0 H VAL A 355 -2.195 -9.842 -2.514 1.00 0.00 H new ATOM 0 HA VAL A 355 0.103 -8.855 -4.061 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.860 -7.325 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -0.952 -5.343 -3.448 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.307 -6.223 -2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.205 -6.379 -4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.874 -6.557 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.797 -7.644 -5.324 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.015 -8.320 -4.217 1.00 0.00 H new ATOM 183 N ALA A 356 1.646 -8.418 -2.135 1.00 0.00 N ATOM 184 CA ALA A 356 2.602 -8.357 -1.036 1.00 0.00 C ATOM 185 C ALA A 356 3.297 -7.000 -0.987 1.00 0.00 C ATOM 186 O ALA A 356 4.271 -6.764 -1.703 1.00 0.00 O ATOM 187 CB ALA A 356 3.628 -9.473 -1.166 1.00 0.00 C ATOM 0 H ALA A 356 2.039 -8.193 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 356 2.054 -8.489 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.335 -9.415 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.121 -10.438 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.164 -9.367 -2.109 1.00 0.00 H new ATOM 193 N CYS A 357 2.789 -6.111 -0.140 1.00 0.00 N ATOM 194 CA CYS A 357 3.360 -4.777 0.001 1.00 0.00 C ATOM 195 C CYS A 357 4.818 -4.853 0.444 1.00 0.00 C ATOM 196 O CYS A 357 5.115 -5.250 1.571 1.00 0.00 O ATOM 197 CB CYS A 357 2.551 -3.958 1.009 1.00 0.00 C ATOM 198 SG CYS A 357 2.875 -2.166 0.943 1.00 0.00 S ATOM 0 H CYS A 357 1.983 -6.290 0.459 1.00 0.00 H new ATOM 0 HA CYS A 357 3.320 -4.287 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.489 -4.131 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.770 -4.319 2.014 1.00 0.00 H new ATOM 0 HG CYS A 357 1.931 -1.579 0.270 1.00 0.00 H new ATOM 203 N GLU A 358 5.723 -4.469 -0.451 1.00 0.00 N ATOM 204 CA GLU A 358 7.150 -4.495 -0.152 1.00 0.00 C ATOM 205 C GLU A 358 7.569 -3.242 0.613 1.00 0.00 C ATOM 206 O GLU A 358 8.543 -3.258 1.366 1.00 0.00 O ATOM 207 CB GLU A 358 7.963 -4.612 -1.443 1.00 0.00 C ATOM 208 CG GLU A 358 9.355 -5.185 -1.237 1.00 0.00 C ATOM 209 CD GLU A 358 9.328 -6.618 -0.740 1.00 0.00 C ATOM 210 OE1 GLU A 358 8.363 -7.340 -1.066 1.00 0.00 O ATOM 211 OE2 GLU A 358 10.272 -7.016 -0.027 1.00 0.00 O ATOM 0 H GLU A 358 5.494 -4.137 -1.388 1.00 0.00 H new ATOM 0 HA GLU A 358 7.347 -5.366 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.421 -5.242 -2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.049 -3.626 -1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 358 9.905 -5.141 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 358 9.896 -4.566 -0.521 1.00 0.00 H new ATOM 218 N ILE A 359 6.826 -2.158 0.413 1.00 0.00 N ATOM 219 CA ILE A 359 7.119 -0.898 1.083 1.00 0.00 C ATOM 220 C ILE A 359 7.242 -1.092 2.590 1.00 0.00 C ATOM 221 O ILE A 359 8.255 -0.736 3.193 1.00 0.00 O ATOM 222 CB ILE A 359 6.033 0.157 0.799 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.907 0.399 -0.707 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.352 1.455 1.525 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.620 1.087 -1.102 1.00 0.00 C ATOM 0 H ILE A 359 6.017 -2.128 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 359 8.070 -0.544 0.686 1.00 0.00 H new ATOM 0 HB ILE A 359 5.078 -0.218 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.750 1.003 -1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.973 -0.557 -1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.575 2.190 1.314 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.395 1.270 2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.314 1.836 1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.599 1.226 -2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.772 0.474 -0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.561 2.058 -0.610 1.00 0.00 H new ATOM 237 N CYS A 360 6.204 -1.661 3.194 1.00 0.00 N ATOM 238 CA CYS A 360 6.195 -1.905 4.631 1.00 0.00 C ATOM 239 C CYS A 360 6.458 -3.377 4.935 1.00 0.00 C ATOM 240 O CYS A 360 7.038 -3.715 5.966 1.00 0.00 O ATOM 241 CB CYS A 360 4.854 -1.481 5.233 1.00 0.00 C ATOM 242 SG CYS A 360 3.418 -2.371 4.551 1.00 0.00 S ATOM 0 H CYS A 360 5.358 -1.962 2.710 1.00 0.00 H new ATOM 0 HA CYS A 360 6.992 -1.311 5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.886 -1.637 6.311 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.716 -0.412 5.070 1.00 0.00 H new ATOM 0 HG CYS A 360 3.370 -2.195 3.264 1.00 0.00 H new ATOM 247 N GLY A 361 6.028 -4.249 4.028 1.00 0.00 N ATOM 248 CA GLY A 361 6.226 -5.674 4.217 1.00 0.00 C ATOM 249 C GLY A 361 5.009 -6.355 4.811 1.00 0.00 C ATOM 250 O GLY A 361 5.072 -6.906 5.911 1.00 0.00 O ATOM 0 H GLY A 361 5.546 -3.994 3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.465 -6.135 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 361 7.084 -5.835 4.870 1.00 0.00 H new ATOM 254 N LYS A 362 3.898 -6.317 4.085 1.00 0.00 N ATOM 255 CA LYS A 362 2.660 -6.935 4.546 1.00 0.00 C ATOM 256 C LYS A 362 1.954 -7.658 3.403 1.00 0.00 C ATOM 257 O LYS A 362 2.250 -7.423 2.231 1.00 0.00 O ATOM 258 CB LYS A 362 1.730 -5.877 5.145 1.00 0.00 C ATOM 259 CG LYS A 362 2.267 -5.246 6.418 1.00 0.00 C ATOM 260 CD LYS A 362 1.275 -4.262 7.014 1.00 0.00 C ATOM 261 CE LYS A 362 0.146 -4.978 7.740 1.00 0.00 C ATOM 262 NZ LYS A 362 -0.902 -4.030 8.208 1.00 0.00 N ATOM 0 H LYS A 362 3.829 -5.864 3.174 1.00 0.00 H new ATOM 0 HA LYS A 362 2.912 -7.666 5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.560 -5.095 4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.763 -6.333 5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.489 -6.026 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 362 3.205 -4.734 6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.791 -3.598 7.707 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.861 -3.637 6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.303 -5.716 7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.551 -5.522 8.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -1.653 -4.557 8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -0.480 -3.341 8.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -1.306 -3.529 7.391 1.00 0.00 H new ATOM 276 N ILE A 363 1.021 -8.537 3.753 1.00 0.00 N ATOM 277 CA ILE A 363 0.272 -9.292 2.756 1.00 0.00 C ATOM 278 C ILE A 363 -1.177 -8.821 2.684 1.00 0.00 C ATOM 279 O ILE A 363 -1.805 -8.551 3.708 1.00 0.00 O ATOM 280 CB ILE A 363 0.295 -10.802 3.059 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.736 -11.312 3.108 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.508 -11.564 2.016 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.477 -11.157 1.798 1.00 0.00 C ATOM 0 H ILE A 363 0.766 -8.744 4.719 1.00 0.00 H new ATOM 0 HA ILE A 363 0.757 -9.115 1.796 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.163 -10.969 4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.277 -10.775 3.888 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.731 -12.365 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.482 -12.630 2.244 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.541 -11.216 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 363 -0.077 -11.394 1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.492 -11.539 1.907 1.00 0.00 H new ATOM 0 HD12 ILE A 363 1.960 -11.717 1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.514 -10.103 1.523 1.00 0.00 H new ATOM 295 N PHE A 364 -1.703 -8.727 1.467 1.00 0.00 N ATOM 296 CA PHE A 364 -3.079 -8.291 1.261 1.00 0.00 C ATOM 297 C PHE A 364 -3.841 -9.286 0.390 1.00 0.00 C ATOM 298 O PHE A 364 -3.242 -10.131 -0.274 1.00 0.00 O ATOM 299 CB PHE A 364 -3.104 -6.905 0.612 1.00 0.00 C ATOM 300 CG PHE A 364 -2.520 -5.826 1.479 1.00 0.00 C ATOM 301 CD1 PHE A 364 -1.147 -5.690 1.607 1.00 0.00 C ATOM 302 CD2 PHE A 364 -3.344 -4.950 2.167 1.00 0.00 C ATOM 303 CE1 PHE A 364 -0.606 -4.698 2.404 1.00 0.00 C ATOM 304 CE2 PHE A 364 -2.808 -3.956 2.965 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.438 -3.831 3.084 1.00 0.00 C ATOM 0 H PHE A 364 -1.197 -8.947 0.609 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.567 -8.239 2.234 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.553 -6.943 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.134 -6.646 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -0.492 -6.367 1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -4.416 -5.045 2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 364 0.466 -4.602 2.494 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -3.461 -3.278 3.495 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.018 -3.056 3.708 1.00 0.00 H new ATOM 315 N ARG A 365 -5.165 -9.179 0.401 1.00 0.00 N ATOM 316 CA ARG A 365 -6.010 -10.070 -0.385 1.00 0.00 C ATOM 317 C ARG A 365 -5.942 -9.715 -1.868 1.00 0.00 C ATOM 318 O ARG A 365 -5.802 -10.593 -2.720 1.00 0.00 O ATOM 319 CB ARG A 365 -7.458 -9.995 0.102 1.00 0.00 C ATOM 320 CG ARG A 365 -7.678 -10.640 1.460 1.00 0.00 C ATOM 321 CD ARG A 365 -7.734 -12.156 1.355 1.00 0.00 C ATOM 322 NE ARG A 365 -7.420 -12.805 2.625 1.00 0.00 N ATOM 323 CZ ARG A 365 -7.338 -14.122 2.777 1.00 0.00 C ATOM 324 NH1 ARG A 365 -7.545 -14.926 1.743 1.00 0.00 N ATOM 325 NH2 ARG A 365 -7.047 -14.638 3.964 1.00 0.00 N ATOM 0 H ARG A 365 -5.676 -8.484 0.945 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.642 -11.088 -0.255 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.762 -8.949 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -8.104 -10.480 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -6.873 -10.351 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.607 -10.270 1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -8.729 -12.460 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -7.032 -12.493 0.593 1.00 0.00 H new ATOM 0 HE ARG A 365 -7.255 -12.215 3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -7.768 -14.533 0.828 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -7.481 -15.937 1.862 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -6.886 -14.023 4.762 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -6.984 -15.650 4.079 1.00 0.00 H new ATOM 339 N ASP A 366 -6.041 -8.425 -2.168 1.00 0.00 N ATOM 340 CA ASP A 366 -5.990 -7.955 -3.547 1.00 0.00 C ATOM 341 C ASP A 366 -5.573 -6.488 -3.606 1.00 0.00 C ATOM 342 O ASP A 366 -5.442 -5.828 -2.575 1.00 0.00 O ATOM 343 CB ASP A 366 -7.351 -8.138 -4.221 1.00 0.00 C ATOM 344 CG ASP A 366 -8.434 -7.292 -3.580 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.158 -6.669 -2.533 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.556 -7.251 -4.126 1.00 0.00 O ATOM 0 H ASP A 366 -6.157 -7.686 -1.475 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.246 -8.548 -4.080 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -7.268 -7.878 -5.276 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.639 -9.188 -4.173 1.00 0.00 H new ATOM 351 N VAL A 367 -5.364 -5.986 -4.819 1.00 0.00 N ATOM 352 CA VAL A 367 -4.961 -4.598 -5.012 1.00 0.00 C ATOM 353 C VAL A 367 -6.063 -3.640 -4.575 1.00 0.00 C ATOM 354 O VAL A 367 -5.790 -2.525 -4.131 1.00 0.00 O ATOM 355 CB VAL A 367 -4.606 -4.317 -6.484 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.211 -2.860 -6.670 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.492 -5.243 -6.950 1.00 0.00 C ATOM 0 H VAL A 367 -5.467 -6.519 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.077 -4.436 -4.395 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.488 -4.510 -7.095 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.964 -2.681 -7.716 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -5.042 -2.218 -6.378 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.344 -2.636 -6.049 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.254 -5.030 -7.992 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.606 -5.084 -6.336 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -3.817 -6.279 -6.856 1.00 0.00 H new ATOM 367 N TYR A 368 -7.309 -4.082 -4.703 1.00 0.00 N ATOM 368 CA TYR A 368 -8.454 -3.263 -4.322 1.00 0.00 C ATOM 369 C TYR A 368 -8.300 -2.741 -2.897 1.00 0.00 C ATOM 370 O TYR A 368 -8.785 -1.659 -2.564 1.00 0.00 O ATOM 371 CB TYR A 368 -9.748 -4.069 -4.445 1.00 0.00 C ATOM 372 CG TYR A 368 -10.999 -3.232 -4.297 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.397 -2.359 -5.301 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.782 -3.317 -3.152 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.539 -1.592 -5.168 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.926 -2.555 -3.012 1.00 0.00 C ATOM 377 CZ TYR A 368 -13.300 -1.694 -4.023 1.00 0.00 C ATOM 378 OH TYR A 368 -14.439 -0.933 -3.888 1.00 0.00 O ATOM 0 H TYR A 368 -7.552 -5.003 -5.068 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.500 -2.410 -4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.766 -4.566 -5.415 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.752 -4.851 -3.686 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.805 -2.278 -6.200 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.492 -3.990 -2.359 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.834 -0.916 -5.957 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.524 -2.633 -2.116 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.860 -1.125 -3.024 1.00 0.00 H new ATOM 388 N HIS A 369 -7.621 -3.518 -2.059 1.00 0.00 N ATOM 389 CA HIS A 369 -7.401 -3.134 -0.669 1.00 0.00 C ATOM 390 C HIS A 369 -6.062 -2.422 -0.507 1.00 0.00 C ATOM 391 O HIS A 369 -5.887 -1.605 0.398 1.00 0.00 O ATOM 392 CB HIS A 369 -7.450 -4.366 0.236 1.00 0.00 C ATOM 393 CG HIS A 369 -8.841 -4.821 0.555 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.664 -5.431 -0.368 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.552 -4.752 1.704 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.822 -5.716 0.199 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.780 -5.315 1.457 1.00 0.00 N ATOM 0 H HIS A 369 -7.214 -4.417 -2.318 1.00 0.00 H new ATOM 0 HA HIS A 369 -8.195 -2.446 -0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.911 -5.182 -0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.927 -4.144 1.166 1.00 0.00 H new ATOM 0 HD1 HIS A 369 -9.417 -5.631 -1.337 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.216 -4.332 2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.661 -6.195 -0.284 1.00 0.00 H new ATOM 405 N LEU A 370 -5.119 -2.737 -1.388 1.00 0.00 N ATOM 406 CA LEU A 370 -3.795 -2.128 -1.343 1.00 0.00 C ATOM 407 C LEU A 370 -3.852 -0.667 -1.776 1.00 0.00 C ATOM 408 O LEU A 370 -3.045 0.153 -1.340 1.00 0.00 O ATOM 409 CB LEU A 370 -2.826 -2.900 -2.240 1.00 0.00 C ATOM 410 CG LEU A 370 -1.450 -2.264 -2.445 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.610 -2.391 -1.184 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.738 -2.904 -3.628 1.00 0.00 C ATOM 0 H LEU A 370 -5.247 -3.411 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.439 -2.169 -0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.685 -3.895 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.292 -3.032 -3.216 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.589 -1.204 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.365 -1.933 -1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -1.113 -1.886 -0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.479 -3.445 -0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.239 -2.439 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.611 -3.971 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.332 -2.761 -4.531 1.00 0.00 H new ATOM 424 N ASN A 371 -4.815 -0.347 -2.635 1.00 0.00 N ATOM 425 CA ASN A 371 -4.979 1.016 -3.127 1.00 0.00 C ATOM 426 C ASN A 371 -5.122 1.998 -1.968 1.00 0.00 C ATOM 427 O ASN A 371 -4.478 3.048 -1.947 1.00 0.00 O ATOM 428 CB ASN A 371 -6.203 1.107 -4.041 1.00 0.00 C ATOM 429 CG ASN A 371 -6.007 0.360 -5.345 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.897 0.291 -5.873 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.087 -0.205 -5.872 1.00 0.00 N ATOM 0 H ASN A 371 -5.493 -1.013 -3.005 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.088 1.280 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.072 0.703 -3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.417 2.154 -4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.016 -0.721 -6.749 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.987 -0.123 -5.400 1.00 0.00 H new ATOM 438 N ARG A 372 -5.969 1.650 -1.005 1.00 0.00 N ATOM 439 CA ARG A 372 -6.197 2.501 0.157 1.00 0.00 C ATOM 440 C ARG A 372 -5.003 2.457 1.105 1.00 0.00 C ATOM 441 O ARG A 372 -4.736 3.417 1.829 1.00 0.00 O ATOM 442 CB ARG A 372 -7.464 2.064 0.894 1.00 0.00 C ATOM 443 CG ARG A 372 -7.743 2.868 2.154 1.00 0.00 C ATOM 444 CD ARG A 372 -9.204 2.772 2.564 1.00 0.00 C ATOM 445 NE ARG A 372 -9.496 1.526 3.266 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.710 1.184 3.683 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.740 1.991 3.469 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.896 0.032 4.315 1.00 0.00 N ATOM 0 H ARG A 372 -6.509 0.785 -1.006 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.323 3.526 -0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.316 2.154 0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.376 1.010 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.112 2.506 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.479 3.912 1.987 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.457 3.617 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.834 2.845 1.678 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.725 0.882 3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.601 2.877 2.983 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.671 1.726 3.790 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.106 -0.592 4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.829 -0.230 4.635 1.00 0.00 H new ATOM 462 N HIS A 373 -4.288 1.336 1.097 1.00 0.00 N ATOM 463 CA HIS A 373 -3.121 1.167 1.956 1.00 0.00 C ATOM 464 C HIS A 373 -1.972 2.059 1.495 1.00 0.00 C ATOM 465 O HIS A 373 -1.299 2.692 2.308 1.00 0.00 O ATOM 466 CB HIS A 373 -2.675 -0.295 1.964 1.00 0.00 C ATOM 467 CG HIS A 373 -1.403 -0.530 2.720 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.330 -0.504 4.096 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.151 -0.797 2.283 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.087 -0.743 4.473 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.649 -0.925 3.392 1.00 0.00 N ATOM 0 H HIS A 373 -4.496 0.532 0.505 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.401 1.460 2.968 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.466 -0.905 2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.544 -0.632 0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.161 -0.892 1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.267 -0.783 5.492 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.649 -1.128 3.382 1.00 0.00 H new ATOM 479 N LYS A 374 -1.754 2.104 0.185 1.00 0.00 N ATOM 480 CA LYS A 374 -0.687 2.918 -0.386 1.00 0.00 C ATOM 481 C LYS A 374 -0.835 4.378 0.030 1.00 0.00 C ATOM 482 O LYS A 374 0.148 5.117 0.099 1.00 0.00 O ATOM 483 CB LYS A 374 -0.695 2.808 -1.912 1.00 0.00 C ATOM 484 CG LYS A 374 0.013 1.570 -2.436 1.00 0.00 C ATOM 485 CD LYS A 374 0.209 1.635 -3.941 1.00 0.00 C ATOM 486 CE LYS A 374 -1.026 1.151 -4.686 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.162 1.805 -6.017 1.00 0.00 N ATOM 0 H LYS A 374 -2.302 1.586 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 374 0.264 2.545 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.727 2.802 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.221 3.694 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.981 1.469 -1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.567 0.683 -2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.434 2.660 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 374 1.068 1.026 -4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -0.971 0.070 -4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.914 1.356 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.015 1.449 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -1.240 2.834 -5.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -0.326 1.589 -6.597 1.00 0.00 H new ATOM 501 N LEU A 375 -2.068 4.787 0.307 1.00 0.00 N ATOM 502 CA LEU A 375 -2.345 6.159 0.718 1.00 0.00 C ATOM 503 C LEU A 375 -1.663 6.478 2.045 1.00 0.00 C ATOM 504 O LEU A 375 -1.101 7.559 2.221 1.00 0.00 O ATOM 505 CB LEU A 375 -3.853 6.382 0.840 1.00 0.00 C ATOM 506 CG LEU A 375 -4.655 6.271 -0.457 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.115 6.621 -0.213 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.061 7.172 -1.530 1.00 0.00 C ATOM 0 H LEU A 375 -2.892 4.188 0.255 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.946 6.828 -0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.250 5.659 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.021 7.372 1.264 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.603 5.240 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.670 6.537 -1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.536 5.935 0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.187 7.642 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.644 7.080 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.082 8.207 -1.189 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.030 6.875 -1.725 1.00 0.00 H new ATOM 520 N SER A 376 -1.716 5.530 2.975 1.00 0.00 N ATOM 521 CA SER A 376 -1.105 5.711 4.286 1.00 0.00 C ATOM 522 C SER A 376 0.402 5.907 4.161 1.00 0.00 C ATOM 523 O SER A 376 1.031 6.539 5.011 1.00 0.00 O ATOM 524 CB SER A 376 -1.401 4.505 5.181 1.00 0.00 C ATOM 525 OG SER A 376 -1.342 4.860 6.551 1.00 0.00 O ATOM 0 H SER A 376 -2.176 4.629 2.845 1.00 0.00 H new ATOM 0 HA SER A 376 -1.534 6.605 4.739 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.389 4.108 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 376 -0.682 3.711 4.977 1.00 0.00 H new ATOM 0 HG SER A 376 -1.536 4.073 7.102 1.00 0.00 H new ATOM 531 N HIS A 377 0.977 5.361 3.094 1.00 0.00 N ATOM 532 CA HIS A 377 2.412 5.476 2.856 1.00 0.00 C ATOM 533 C HIS A 377 2.764 6.860 2.320 1.00 0.00 C ATOM 534 O HIS A 377 3.106 7.014 1.147 1.00 0.00 O ATOM 535 CB HIS A 377 2.874 4.402 1.871 1.00 0.00 C ATOM 536 CG HIS A 377 2.963 3.034 2.475 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.128 2.817 3.826 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.908 1.808 1.903 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.172 1.517 4.060 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.040 0.883 2.909 1.00 0.00 N ATOM 0 H HIS A 377 0.472 4.835 2.381 1.00 0.00 H new ATOM 0 HA HIS A 377 2.926 5.332 3.806 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.184 4.374 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.851 4.680 1.475 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.204 3.546 4.535 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.783 1.597 0.851 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.295 1.052 5.027 1.00 0.00 H new