USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -139:sc= 0.239 USER MOD Set 1.2: A 23 CYS SG : rot 149:sc= -0.498 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.562 K(o=-1.7,f=-1.2) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.894 K(o=-1.7,f=-0.93) USER MOD Single : A 16 GLN : amide:sc= -2.51 K(o=-2.5,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -130:sc= -0.801 (180deg=-2.8!) USER MOD Single : A 25 LYS NZ :NH3+ 131:sc= -0.142 (180deg=-0.676) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.885 -7.796 -5.167 1.00 0.00 N ATOM 238 CA GLN A 16 6.090 -8.121 -4.029 1.00 0.00 C ATOM 239 C GLN A 16 5.132 -6.977 -3.836 1.00 0.00 C ATOM 240 O GLN A 16 5.515 -5.906 -3.338 1.00 0.00 O ATOM 241 CB GLN A 16 6.991 -8.239 -2.774 1.00 0.00 C ATOM 242 CG GLN A 16 8.310 -9.036 -2.944 1.00 0.00 C ATOM 243 CD GLN A 16 9.362 -8.313 -3.777 1.00 0.00 C ATOM 244 OE1 GLN A 16 10.168 -8.940 -4.463 1.00 0.00 O ATOM 245 NE2 GLN A 16 9.379 -7.003 -3.701 1.00 0.00 N ATOM 0 HA GLN A 16 5.569 -9.067 -4.174 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.241 -7.233 -2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.410 -8.706 -1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.724 -9.250 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.086 -9.995 -3.411 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.695 -6.517 -3.122 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.077 -6.471 -4.221 1.00 0.00 H new ATOM 254 N TYR A 17 3.895 -7.222 -4.138 1.00 0.00 N ATOM 255 CA TYR A 17 2.894 -6.187 -4.189 1.00 0.00 C ATOM 256 C TYR A 17 1.626 -6.631 -3.527 1.00 0.00 C ATOM 257 O TYR A 17 1.170 -7.750 -3.728 1.00 0.00 O ATOM 258 CB TYR A 17 2.600 -5.805 -5.652 1.00 0.00 C ATOM 259 CG TYR A 17 3.561 -4.807 -6.298 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.903 -5.097 -6.550 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.093 -3.572 -6.690 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.721 -4.167 -7.165 1.00 0.00 C ATOM 263 CE2 TYR A 17 3.907 -2.649 -7.293 1.00 0.00 C ATOM 264 CZ TYR A 17 5.212 -2.950 -7.530 1.00 0.00 C ATOM 265 OH TYR A 17 6.020 -2.025 -8.149 1.00 0.00 O ATOM 0 H TYR A 17 3.542 -8.153 -4.359 1.00 0.00 H new ATOM 0 HA TYR A 17 3.282 -5.320 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.600 -6.716 -6.250 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.593 -5.391 -5.702 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.306 -6.057 -6.262 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.056 -3.324 -6.517 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.758 -4.400 -7.357 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.513 -1.685 -7.579 1.00 0.00 H new ATOM 0 HH TYR A 17 5.502 -1.216 -8.342 1.00 0.00 H new ATOM 275 N ARG A 18 1.062 -5.762 -2.756 1.00 0.00 N ATOM 276 CA ARG A 18 -0.179 -6.024 -2.086 1.00 0.00 C ATOM 277 C ARG A 18 -1.090 -4.838 -2.313 1.00 0.00 C ATOM 278 O ARG A 18 -0.602 -3.704 -2.461 1.00 0.00 O ATOM 279 CB ARG A 18 0.049 -6.269 -0.586 1.00 0.00 C ATOM 280 CG ARG A 18 0.607 -5.085 0.193 1.00 0.00 C ATOM 281 CD ARG A 18 0.761 -5.437 1.662 1.00 0.00 C ATOM 282 NE ARG A 18 -0.504 -5.927 2.233 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.644 -6.510 3.428 1.00 0.00 C ATOM 284 NH1 ARG A 18 0.379 -6.601 4.253 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.823 -7.002 3.781 1.00 0.00 N ATOM 0 H ARG A 18 1.450 -4.838 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.639 -6.927 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.899 -6.564 -0.135 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.732 -7.111 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.573 -4.794 -0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.057 -4.227 0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.532 -6.199 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.095 -4.559 2.215 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.346 -5.812 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.288 -6.225 3.982 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.262 -7.048 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.616 -6.934 3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.938 -7.448 4.691 1.00 0.00 H new ATOM 299 N VAL A 19 -2.378 -5.071 -2.394 1.00 0.00 N ATOM 300 CA VAL A 19 -3.296 -3.981 -2.631 1.00 0.00 C ATOM 301 C VAL A 19 -3.813 -3.394 -1.335 1.00 0.00 C ATOM 302 O VAL A 19 -3.953 -4.093 -0.320 1.00 0.00 O ATOM 303 CB VAL A 19 -4.504 -4.349 -3.563 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.040 -4.882 -4.902 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.480 -5.316 -2.904 1.00 0.00 C ATOM 0 H VAL A 19 -2.810 -5.990 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.705 -3.234 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.043 -3.418 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.907 -5.125 -5.517 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.438 -4.126 -5.406 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.441 -5.780 -4.749 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.295 -5.536 -3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.961 -6.240 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.883 -4.865 -1.997 1.00 0.00 H new ATOM 315 N CYS A 20 -4.014 -2.110 -1.354 1.00 0.00 N ATOM 316 CA CYS A 20 -4.655 -1.414 -0.271 1.00 0.00 C ATOM 317 C CYS A 20 -6.155 -1.504 -0.508 1.00 0.00 C ATOM 318 O CYS A 20 -6.580 -1.421 -1.651 1.00 0.00 O ATOM 319 CB CYS A 20 -4.210 0.056 -0.242 1.00 0.00 C ATOM 320 SG CYS A 20 -5.064 1.052 1.029 1.00 0.00 S ATOM 0 H CYS A 20 -3.736 -1.507 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.385 -1.859 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.135 0.098 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.389 0.501 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.361 2.219 0.539 1.00 0.00 H new ATOM 325 N GLU A 21 -6.945 -1.661 0.543 1.00 0.00 N ATOM 326 CA GLU A 21 -8.388 -1.825 0.406 1.00 0.00 C ATOM 327 C GLU A 21 -9.047 -0.607 -0.248 1.00 0.00 C ATOM 328 O GLU A 21 -9.530 -0.691 -1.374 1.00 0.00 O ATOM 329 CB GLU A 21 -9.040 -2.135 1.771 1.00 0.00 C ATOM 330 CG GLU A 21 -10.553 -2.309 1.728 1.00 0.00 C ATOM 331 CD GLU A 21 -10.992 -3.422 0.821 1.00 0.00 C ATOM 332 OE1 GLU A 21 -11.211 -3.181 -0.381 1.00 0.00 O ATOM 333 OE2 GLU A 21 -11.136 -4.570 1.295 1.00 0.00 O ATOM 0 H GLU A 21 -6.611 -1.679 1.506 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.552 -2.675 -0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.594 -3.045 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.800 -1.329 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.919 -2.504 2.736 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.011 -1.377 1.397 1.00 0.00 H new ATOM 340 N LYS A 22 -9.019 0.521 0.428 1.00 0.00 N ATOM 341 CA LYS A 22 -9.723 1.707 -0.055 1.00 0.00 C ATOM 342 C LYS A 22 -9.144 2.293 -1.331 1.00 0.00 C ATOM 343 O LYS A 22 -9.880 2.742 -2.199 1.00 0.00 O ATOM 344 CB LYS A 22 -9.831 2.781 1.022 1.00 0.00 C ATOM 345 CG LYS A 22 -8.525 3.233 1.644 1.00 0.00 C ATOM 346 CD LYS A 22 -8.698 4.416 2.615 1.00 0.00 C ATOM 347 CE LYS A 22 -9.671 4.138 3.783 1.00 0.00 C ATOM 348 NZ LYS A 22 -11.112 4.209 3.389 1.00 0.00 N ATOM 0 H LYS A 22 -8.522 0.650 1.309 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.724 1.355 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.325 3.651 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.478 2.408 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.074 2.396 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.832 3.518 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.723 4.682 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.056 5.281 2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.463 3.149 4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.485 4.858 4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.624 4.821 4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.190 4.601 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.525 3.255 3.408 1.00 0.00 H new ATOM 362 N CYS A 23 -7.851 2.278 -1.457 1.00 0.00 N ATOM 363 CA CYS A 23 -7.227 2.897 -2.605 1.00 0.00 C ATOM 364 C CYS A 23 -7.148 1.924 -3.791 1.00 0.00 C ATOM 365 O CYS A 23 -7.030 2.345 -4.931 1.00 0.00 O ATOM 366 CB CYS A 23 -5.841 3.406 -2.220 1.00 0.00 C ATOM 367 SG CYS A 23 -5.819 4.408 -0.676 1.00 0.00 S ATOM 0 H CYS A 23 -7.207 1.851 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.839 3.741 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.172 2.554 -2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.445 4.008 -3.038 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.677 4.254 -0.075 1.00 0.00 H new ATOM 372 N GLY A 24 -7.208 0.614 -3.502 1.00 0.00 N ATOM 373 CA GLY A 24 -7.113 -0.426 -4.542 1.00 0.00 C ATOM 374 C GLY A 24 -5.767 -0.435 -5.234 1.00 0.00 C ATOM 375 O GLY A 24 -5.607 -1.021 -6.298 1.00 0.00 O ATOM 0 H GLY A 24 -7.322 0.249 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.293 -1.402 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.897 -0.267 -5.282 1.00 0.00 H new ATOM 379 N LYS A 25 -4.801 0.198 -4.613 1.00 0.00 N ATOM 380 CA LYS A 25 -3.470 0.318 -5.162 1.00 0.00 C ATOM 381 C LYS A 25 -2.626 -0.863 -4.783 1.00 0.00 C ATOM 382 O LYS A 25 -2.499 -1.158 -3.591 1.00 0.00 O ATOM 383 CB LYS A 25 -2.778 1.576 -4.639 1.00 0.00 C ATOM 384 CG LYS A 25 -3.313 2.893 -5.162 1.00 0.00 C ATOM 385 CD LYS A 25 -3.110 3.018 -6.659 1.00 0.00 C ATOM 386 CE LYS A 25 -3.355 4.440 -7.129 1.00 0.00 C ATOM 387 NZ LYS A 25 -2.408 5.395 -6.503 1.00 0.00 N ATOM 0 H LYS A 25 -4.917 0.648 -3.705 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.575 0.370 -6.246 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.852 1.582 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.718 1.513 -4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.375 2.974 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.812 3.718 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.095 2.717 -6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.786 2.339 -7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.256 4.487 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.378 4.732 -6.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.988 5.999 -7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.916 5.988 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.655 4.868 -6.016 1.00 0.00 H new ATOM 401 N PRO A 26 -2.068 -1.577 -5.762 1.00 0.00 N ATOM 402 CA PRO A 26 -1.103 -2.603 -5.494 1.00 0.00 C ATOM 403 C PRO A 26 0.272 -1.977 -5.415 1.00 0.00 C ATOM 404 O PRO A 26 0.777 -1.434 -6.402 1.00 0.00 O ATOM 405 CB PRO A 26 -1.185 -3.538 -6.711 1.00 0.00 C ATOM 406 CG PRO A 26 -1.953 -2.792 -7.772 1.00 0.00 C ATOM 407 CD PRO A 26 -2.339 -1.445 -7.204 1.00 0.00 C ATOM 0 HA PRO A 26 -1.287 -3.130 -4.558 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.189 -3.801 -7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.687 -4.470 -6.451 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.345 -2.668 -8.668 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.841 -3.352 -8.065 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.752 -0.641 -7.649 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.388 -1.217 -7.394 1.00 0.00 H new ATOM 415 N LEU A 27 0.860 -2.018 -4.270 1.00 0.00 N ATOM 416 CA LEU A 27 2.162 -1.449 -4.097 1.00 0.00 C ATOM 417 C LEU A 27 3.031 -2.420 -3.360 1.00 0.00 C ATOM 418 O LEU A 27 2.519 -3.387 -2.766 1.00 0.00 O ATOM 419 CB LEU A 27 2.139 -0.076 -3.383 1.00 0.00 C ATOM 420 CG LEU A 27 1.693 -0.021 -1.914 1.00 0.00 C ATOM 421 CD1 LEU A 27 2.053 1.328 -1.353 1.00 0.00 C ATOM 422 CD2 LEU A 27 0.189 -0.231 -1.775 1.00 0.00 C ATOM 0 H LEU A 27 0.462 -2.441 -3.432 1.00 0.00 H new ATOM 0 HA LEU A 27 2.572 -1.260 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.143 0.344 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.484 0.583 -3.953 1.00 0.00 H new ATOM 0 HG LEU A 27 2.197 -0.820 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.742 1.383 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.131 1.473 -1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.546 2.106 -1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.089 -0.185 -0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.339 0.548 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.081 -1.206 -2.180 1.00 0.00 H new ATOM 434 N ALA A 28 4.318 -2.192 -3.407 1.00 0.00 N ATOM 435 CA ALA A 28 5.285 -3.048 -2.778 1.00 0.00 C ATOM 436 C ALA A 28 5.033 -3.160 -1.300 1.00 0.00 C ATOM 437 O ALA A 28 4.685 -2.171 -0.631 1.00 0.00 O ATOM 438 CB ALA A 28 6.685 -2.546 -3.036 1.00 0.00 C ATOM 0 H ALA A 28 4.728 -1.393 -3.891 1.00 0.00 H new ATOM 0 HA ALA A 28 5.184 -4.042 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.404 -3.207 -2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.873 -2.529 -4.109 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.790 -1.539 -2.633 1.00 0.00 H new ATOM 444 N LEU A 29 5.217 -4.352 -0.781 1.00 0.00 N ATOM 445 CA LEU A 29 4.997 -4.616 0.642 1.00 0.00 C ATOM 446 C LEU A 29 5.912 -3.799 1.577 1.00 0.00 C ATOM 447 O LEU A 29 5.676 -3.708 2.773 1.00 0.00 O ATOM 448 CB LEU A 29 5.015 -6.126 0.952 1.00 0.00 C ATOM 449 CG LEU A 29 6.209 -6.962 0.458 1.00 0.00 C ATOM 450 CD1 LEU A 29 7.503 -6.623 1.172 1.00 0.00 C ATOM 451 CD2 LEU A 29 5.893 -8.425 0.600 1.00 0.00 C ATOM 0 H LEU A 29 5.520 -5.165 -1.317 1.00 0.00 H new ATOM 0 HA LEU A 29 3.991 -4.257 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.953 -6.243 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.109 -6.562 0.532 1.00 0.00 H new ATOM 0 HG LEU A 29 6.366 -6.717 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.308 -7.245 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.744 -5.572 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.388 -6.808 2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.739 -9.016 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.698 -8.655 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.012 -8.666 0.006 1.00 0.00 H new ATOM 463 N THR A 30 6.937 -3.219 1.032 1.00 0.00 N ATOM 464 CA THR A 30 7.814 -2.373 1.794 1.00 0.00 C ATOM 465 C THR A 30 7.251 -0.938 1.837 1.00 0.00 C ATOM 466 O THR A 30 7.366 -0.235 2.837 1.00 0.00 O ATOM 467 CB THR A 30 9.190 -2.369 1.132 1.00 0.00 C ATOM 468 OG1 THR A 30 9.569 -3.726 0.874 1.00 0.00 O ATOM 469 CG2 THR A 30 10.228 -1.712 2.023 1.00 0.00 C ATOM 0 H THR A 30 7.192 -3.316 0.049 1.00 0.00 H new ATOM 0 HA THR A 30 7.895 -2.749 2.814 1.00 0.00 H new ATOM 0 HB THR A 30 9.138 -1.799 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.451 -3.744 0.447 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.197 -1.725 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.936 -0.681 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.298 -2.258 2.964 1.00 0.00 H new ATOM 477 N ALA A 31 6.565 -0.561 0.772 1.00 0.00 N ATOM 478 CA ALA A 31 6.064 0.788 0.600 1.00 0.00 C ATOM 479 C ALA A 31 4.729 0.981 1.308 1.00 0.00 C ATOM 480 O ALA A 31 4.273 2.130 1.517 1.00 0.00 O ATOM 481 CB ALA A 31 5.927 1.092 -0.884 1.00 0.00 C ATOM 0 H ALA A 31 6.340 -1.187 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 31 6.775 1.481 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.550 2.106 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.901 1.002 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.232 0.386 -1.337 1.00 0.00 H new ATOM 487 N ILE A 32 4.107 -0.133 1.694 1.00 0.00 N ATOM 488 CA ILE A 32 2.804 -0.102 2.342 1.00 0.00 C ATOM 489 C ILE A 32 2.850 0.651 3.678 1.00 0.00 C ATOM 490 O ILE A 32 1.878 1.269 4.050 1.00 0.00 O ATOM 491 CB ILE A 32 2.166 -1.535 2.522 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.712 -1.457 3.039 1.00 0.00 C ATOM 493 CG2 ILE A 32 2.990 -2.392 3.470 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.249 -0.726 2.118 1.00 0.00 C ATOM 0 H ILE A 32 4.490 -1.070 1.567 1.00 0.00 H new ATOM 0 HA ILE A 32 2.150 0.448 1.665 1.00 0.00 H new ATOM 0 HB ILE A 32 2.160 -1.996 1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.342 -2.470 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.712 -0.961 4.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.524 -3.372 3.573 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.998 -2.509 3.072 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.040 -1.910 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.245 -0.721 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.091 0.300 1.977 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.284 -1.232 1.153 1.00 0.00 H new ATOM 506 N VAL A 33 4.004 0.651 4.353 1.00 0.00 N ATOM 507 CA VAL A 33 4.122 1.341 5.637 1.00 0.00 C ATOM 508 C VAL A 33 3.889 2.849 5.484 1.00 0.00 C ATOM 509 O VAL A 33 2.991 3.409 6.118 1.00 0.00 O ATOM 510 CB VAL A 33 5.463 1.036 6.393 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.539 -0.429 6.763 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.697 1.421 5.579 1.00 0.00 C ATOM 0 H VAL A 33 4.856 0.188 4.036 1.00 0.00 H new ATOM 0 HA VAL A 33 3.330 0.937 6.268 1.00 0.00 H new ATOM 0 HB VAL A 33 5.459 1.648 7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.475 -0.624 7.287 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.701 -0.685 7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.496 -1.035 5.858 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.596 1.189 6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.705 0.861 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.671 2.489 5.362 1.00 0.00 H new ATOM 522 N ASP A 34 4.632 3.470 4.575 1.00 0.00 N ATOM 523 CA ASP A 34 4.512 4.898 4.306 1.00 0.00 C ATOM 524 C ASP A 34 3.169 5.202 3.732 1.00 0.00 C ATOM 525 O ASP A 34 2.520 6.184 4.115 1.00 0.00 O ATOM 526 CB ASP A 34 5.594 5.386 3.344 1.00 0.00 C ATOM 527 CG ASP A 34 6.973 5.380 3.935 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.337 6.359 4.639 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.731 4.428 3.686 1.00 0.00 O ATOM 0 H ASP A 34 5.334 2.998 4.004 1.00 0.00 H new ATOM 0 HA ASP A 34 4.637 5.420 5.255 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.587 4.757 2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.351 6.398 3.021 1.00 0.00 H new ATOM 534 N HIS A 35 2.722 4.342 2.828 1.00 0.00 N ATOM 535 CA HIS A 35 1.425 4.523 2.228 1.00 0.00 C ATOM 536 C HIS A 35 0.333 4.495 3.288 1.00 0.00 C ATOM 537 O HIS A 35 -0.412 5.433 3.423 1.00 0.00 O ATOM 538 CB HIS A 35 1.128 3.471 1.136 1.00 0.00 C ATOM 539 CG HIS A 35 -0.289 3.540 0.602 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.637 4.167 -0.553 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.435 3.102 1.149 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.948 4.135 -0.716 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.469 3.485 0.354 1.00 0.00 N ATOM 0 H HIS A 35 3.237 3.524 2.502 1.00 0.00 H new ATOM 0 HA HIS A 35 1.436 5.501 1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.826 3.608 0.310 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.307 2.476 1.543 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.020 4.600 -1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.521 2.540 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.501 4.549 -1.546 1.00 0.00 H new ATOM 551 N LEU A 36 0.260 3.420 4.037 1.00 0.00 N ATOM 552 CA LEU A 36 -0.822 3.227 4.987 1.00 0.00 C ATOM 553 C LEU A 36 -0.778 4.317 6.058 1.00 0.00 C ATOM 554 O LEU A 36 -1.814 4.733 6.588 1.00 0.00 O ATOM 555 CB LEU A 36 -0.740 1.828 5.599 1.00 0.00 C ATOM 556 CG LEU A 36 -1.957 1.359 6.383 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.154 1.156 5.465 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.646 0.095 7.155 1.00 0.00 C ATOM 0 H LEU A 36 0.939 2.659 4.010 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.778 3.307 4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.555 1.114 4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.126 1.795 6.260 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.215 2.138 7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.010 0.821 6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.398 2.097 4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.913 0.405 4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.531 -0.221 7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.351 -0.692 6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.831 0.286 7.853 1.00 0.00 H new ATOM 570 N GLU A 37 0.414 4.805 6.322 1.00 0.00 N ATOM 571 CA GLU A 37 0.615 5.885 7.241 1.00 0.00 C ATOM 572 C GLU A 37 0.162 7.247 6.664 1.00 0.00 C ATOM 573 O GLU A 37 -0.416 8.062 7.386 1.00 0.00 O ATOM 574 CB GLU A 37 2.088 5.951 7.656 1.00 0.00 C ATOM 575 CG GLU A 37 2.432 7.095 8.586 1.00 0.00 C ATOM 576 CD GLU A 37 3.866 7.077 9.009 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.728 7.632 8.294 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.161 6.498 10.064 1.00 0.00 O ATOM 0 H GLU A 37 1.273 4.455 5.897 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.006 5.686 8.115 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.357 5.013 8.141 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.701 6.033 6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.215 8.041 8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.795 7.045 9.469 1.00 0.00 H new ATOM 585 N ASN A 38 0.356 7.481 5.375 1.00 0.00 N ATOM 586 CA ASN A 38 0.142 8.806 4.839 1.00 0.00 C ATOM 587 C ASN A 38 -1.058 8.822 3.937 1.00 0.00 C ATOM 588 O ASN A 38 -1.376 9.834 3.304 1.00 0.00 O ATOM 589 CB ASN A 38 1.415 9.288 4.110 1.00 0.00 C ATOM 590 CG ASN A 38 1.391 10.753 3.666 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.782 11.619 4.309 1.00 0.00 O ATOM 592 ND2 ASN A 38 2.041 11.041 2.571 1.00 0.00 N ATOM 0 H ASN A 38 0.656 6.782 4.696 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.060 9.498 5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.271 9.137 4.768 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.573 8.661 3.233 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.056 12.000 2.224 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.534 10.307 2.062 1.00 0.00 H new ATOM 599 N HIS A 39 -1.746 7.716 3.862 1.00 0.00 N ATOM 600 CA HIS A 39 -2.889 7.690 3.022 1.00 0.00 C ATOM 601 C HIS A 39 -4.060 8.394 3.720 1.00 0.00 C ATOM 602 O HIS A 39 -3.992 8.644 4.941 1.00 0.00 O ATOM 603 CB HIS A 39 -3.242 6.271 2.465 1.00 0.00 C ATOM 604 CG HIS A 39 -4.040 5.319 3.354 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.690 4.157 2.860 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.319 5.366 4.673 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.344 3.593 3.898 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.107 4.311 4.972 1.00 0.00 N ATOM 0 H HIS A 39 -1.537 6.850 4.359 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.650 8.252 2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.801 6.407 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.307 5.775 2.203 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.973 6.116 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.956 2.705 3.853 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.468 4.101 5.903 1.00 0.00 H new