USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 -154:sc= 1.22 USER MOD Set 1.2: A 23 CYS SG : rot 137:sc= 0.388 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.43 X(o=0.98,f=0.95) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.202 X(o=0.98,f=1.2) USER MOD Set 2.1: A 16 GLN : amide:sc= -1.02 K(o=-0.89,f=-4!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.0149 X(o=-0.015,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.958 -8.439 -3.793 1.00 0.00 N ATOM 238 CA GLN A 16 5.721 -8.425 -3.059 1.00 0.00 C ATOM 239 C GLN A 16 4.829 -7.230 -3.376 1.00 0.00 C ATOM 240 O GLN A 16 5.137 -6.093 -2.993 1.00 0.00 O ATOM 241 CB GLN A 16 6.007 -8.496 -1.543 1.00 0.00 C ATOM 242 CG GLN A 16 7.485 -8.386 -1.107 1.00 0.00 C ATOM 243 CD GLN A 16 8.086 -6.962 -1.099 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.975 -6.688 -0.322 1.00 0.00 O ATOM 245 NE2 GLN A 16 7.593 -6.057 -1.919 1.00 0.00 N ATOM 0 HA GLN A 16 5.164 -9.306 -3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.448 -7.698 -1.054 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.611 -9.439 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.579 -8.804 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.086 -9.009 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.845 -6.308 -2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.959 -5.105 -1.908 1.00 0.00 H new ATOM 254 N TYR A 17 3.723 -7.494 -4.023 1.00 0.00 N ATOM 255 CA TYR A 17 2.742 -6.481 -4.340 1.00 0.00 C ATOM 256 C TYR A 17 1.426 -6.821 -3.695 1.00 0.00 C ATOM 257 O TYR A 17 1.077 -7.994 -3.556 1.00 0.00 O ATOM 258 CB TYR A 17 2.569 -6.300 -5.851 1.00 0.00 C ATOM 259 CG TYR A 17 3.770 -5.693 -6.537 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.420 -4.601 -5.984 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.255 -6.204 -7.732 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.503 -4.037 -6.592 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.349 -5.634 -8.351 1.00 0.00 C ATOM 264 CZ TYR A 17 5.967 -4.548 -7.770 1.00 0.00 C ATOM 265 OH TYR A 17 7.060 -3.969 -8.368 1.00 0.00 O ATOM 0 H TYR A 17 3.473 -8.427 -4.349 1.00 0.00 H new ATOM 0 HA TYR A 17 3.104 -5.533 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.358 -7.270 -6.301 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.700 -5.668 -6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.062 -4.188 -5.053 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.771 -7.058 -8.183 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.993 -3.187 -6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.718 -6.036 -9.283 1.00 0.00 H new ATOM 0 HH TYR A 17 7.270 -4.446 -9.198 1.00 0.00 H new ATOM 275 N ARG A 18 0.741 -5.815 -3.248 1.00 0.00 N ATOM 276 CA ARG A 18 -0.519 -5.956 -2.622 1.00 0.00 C ATOM 277 C ARG A 18 -1.304 -4.695 -2.904 1.00 0.00 C ATOM 278 O ARG A 18 -0.771 -3.596 -2.756 1.00 0.00 O ATOM 279 CB ARG A 18 -0.284 -6.070 -1.126 1.00 0.00 C ATOM 280 CG ARG A 18 -1.474 -6.427 -0.291 1.00 0.00 C ATOM 281 CD ARG A 18 -1.867 -7.884 -0.463 1.00 0.00 C ATOM 282 NE ARG A 18 -2.817 -8.135 -1.563 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.617 -8.989 -2.585 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.378 -9.348 -2.945 1.00 0.00 N ATOM 285 NH2 ARG A 18 -3.661 -9.415 -3.287 1.00 0.00 N ATOM 0 H ARG A 18 1.060 -4.848 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.056 -6.832 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.489 -6.820 -0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.111 -5.119 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.254 -6.231 0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.314 -5.789 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.966 -8.472 -0.637 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.306 -8.241 0.468 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.697 -7.620 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.573 -8.974 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.240 -9.996 -3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.600 -9.095 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.524 -10.062 -4.064 1.00 0.00 H new ATOM 299 N VAL A 19 -2.510 -4.833 -3.373 1.00 0.00 N ATOM 300 CA VAL A 19 -3.365 -3.679 -3.549 1.00 0.00 C ATOM 301 C VAL A 19 -3.857 -3.197 -2.206 1.00 0.00 C ATOM 302 O VAL A 19 -4.084 -4.003 -1.294 1.00 0.00 O ATOM 303 CB VAL A 19 -4.556 -3.931 -4.514 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.065 -4.220 -5.910 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.446 -5.057 -4.032 1.00 0.00 C ATOM 0 H VAL A 19 -2.928 -5.724 -3.641 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.759 -2.905 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.152 -3.018 -4.530 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.917 -4.393 -6.567 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.491 -3.369 -6.277 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.431 -5.107 -5.897 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.266 -5.200 -4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.864 -5.976 -3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.850 -4.807 -3.051 1.00 0.00 H new ATOM 315 N CYS A 20 -3.953 -1.907 -2.053 1.00 0.00 N ATOM 316 CA CYS A 20 -4.431 -1.334 -0.820 1.00 0.00 C ATOM 317 C CYS A 20 -5.895 -1.650 -0.626 1.00 0.00 C ATOM 318 O CYS A 20 -6.687 -1.542 -1.574 1.00 0.00 O ATOM 319 CB CYS A 20 -4.206 0.169 -0.769 1.00 0.00 C ATOM 320 SG CYS A 20 -4.947 0.970 0.702 1.00 0.00 S ATOM 0 H CYS A 20 -3.706 -1.225 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.858 -1.781 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.134 0.368 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.624 0.622 -1.668 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.201 2.217 0.435 1.00 0.00 H new ATOM 325 N GLU A 21 -6.243 -2.008 0.601 1.00 0.00 N ATOM 326 CA GLU A 21 -7.590 -2.404 0.973 1.00 0.00 C ATOM 327 C GLU A 21 -8.607 -1.300 0.651 1.00 0.00 C ATOM 328 O GLU A 21 -9.707 -1.584 0.201 1.00 0.00 O ATOM 329 CB GLU A 21 -7.654 -2.731 2.465 1.00 0.00 C ATOM 330 CG GLU A 21 -6.653 -3.771 2.952 1.00 0.00 C ATOM 331 CD GLU A 21 -6.848 -5.131 2.340 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.731 -5.881 2.811 1.00 0.00 O ATOM 333 OE2 GLU A 21 -6.109 -5.503 1.410 1.00 0.00 O ATOM 0 H GLU A 21 -5.584 -2.031 1.379 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.844 -3.290 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.498 -1.811 3.028 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.659 -3.082 2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.644 -3.423 2.729 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.729 -3.856 4.036 1.00 0.00 H new ATOM 340 N LYS A 22 -8.239 -0.040 0.866 1.00 0.00 N ATOM 341 CA LYS A 22 -9.175 1.035 0.575 1.00 0.00 C ATOM 342 C LYS A 22 -8.865 1.814 -0.712 1.00 0.00 C ATOM 343 O LYS A 22 -9.779 2.175 -1.437 1.00 0.00 O ATOM 344 CB LYS A 22 -9.425 1.975 1.779 1.00 0.00 C ATOM 345 CG LYS A 22 -8.201 2.686 2.357 1.00 0.00 C ATOM 346 CD LYS A 22 -8.618 3.726 3.411 1.00 0.00 C ATOM 347 CE LYS A 22 -9.304 3.106 4.645 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.356 2.454 5.576 1.00 0.00 N ATOM 0 H LYS A 22 -7.332 0.253 1.228 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.115 0.519 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.148 2.733 1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.889 1.393 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.530 1.955 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.648 3.176 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.736 4.279 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.295 4.446 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.849 3.885 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.039 2.373 4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.879 2.058 6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.853 1.690 5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.669 3.155 5.919 1.00 0.00 H new ATOM 362 N CYS A 23 -7.596 2.051 -1.020 1.00 0.00 N ATOM 363 CA CYS A 23 -7.269 2.838 -2.226 1.00 0.00 C ATOM 364 C CYS A 23 -7.342 1.997 -3.509 1.00 0.00 C ATOM 365 O CYS A 23 -7.466 2.544 -4.604 1.00 0.00 O ATOM 366 CB CYS A 23 -5.887 3.490 -2.126 1.00 0.00 C ATOM 367 SG CYS A 23 -5.606 4.468 -0.622 1.00 0.00 S ATOM 0 H CYS A 23 -6.794 1.727 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.026 3.620 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.129 2.709 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.743 4.135 -2.993 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.423 4.208 -0.150 1.00 0.00 H new ATOM 372 N GLY A 24 -7.217 0.677 -3.385 1.00 0.00 N ATOM 373 CA GLY A 24 -7.281 -0.203 -4.552 1.00 0.00 C ATOM 374 C GLY A 24 -5.956 -0.326 -5.303 1.00 0.00 C ATOM 375 O GLY A 24 -5.700 -1.334 -5.937 1.00 0.00 O ATOM 0 H GLY A 24 -7.072 0.196 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.600 -1.195 -4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.043 0.171 -5.236 1.00 0.00 H new ATOM 379 N LYS A 25 -5.127 0.705 -5.230 1.00 0.00 N ATOM 380 CA LYS A 25 -3.834 0.728 -5.903 1.00 0.00 C ATOM 381 C LYS A 25 -2.874 -0.332 -5.399 1.00 0.00 C ATOM 382 O LYS A 25 -2.811 -0.576 -4.191 1.00 0.00 O ATOM 383 CB LYS A 25 -3.180 2.054 -5.730 1.00 0.00 C ATOM 384 CG LYS A 25 -3.919 3.176 -6.381 1.00 0.00 C ATOM 385 CD LYS A 25 -3.089 4.380 -6.270 1.00 0.00 C ATOM 386 CE LYS A 25 -3.867 5.639 -6.606 1.00 0.00 C ATOM 387 NZ LYS A 25 -3.025 6.851 -6.530 1.00 0.00 N ATOM 0 H LYS A 25 -5.332 1.553 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.048 0.525 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.082 2.265 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.171 2.008 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.120 2.945 -7.427 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.884 3.330 -5.897 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.695 4.457 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.233 4.293 -6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.283 5.550 -7.609 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.708 5.739 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.597 7.687 -6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.648 6.952 -5.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.237 6.769 -7.203 1.00 0.00 H new ATOM 401 N PRO A 26 -2.127 -0.986 -6.307 1.00 0.00 N ATOM 402 CA PRO A 26 -1.106 -1.959 -5.940 1.00 0.00 C ATOM 403 C PRO A 26 0.174 -1.280 -5.472 1.00 0.00 C ATOM 404 O PRO A 26 0.714 -0.375 -6.142 1.00 0.00 O ATOM 405 CB PRO A 26 -0.849 -2.732 -7.233 1.00 0.00 C ATOM 406 CG PRO A 26 -1.168 -1.759 -8.322 1.00 0.00 C ATOM 407 CD PRO A 26 -2.244 -0.843 -7.778 1.00 0.00 C ATOM 0 HA PRO A 26 -1.428 -2.594 -5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.185 -3.070 -7.294 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.479 -3.619 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.282 -1.191 -8.606 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.515 -2.277 -9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.086 0.189 -8.092 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.233 -1.136 -8.130 1.00 0.00 H new ATOM 415 N LEU A 27 0.639 -1.680 -4.336 1.00 0.00 N ATOM 416 CA LEU A 27 1.862 -1.177 -3.792 1.00 0.00 C ATOM 417 C LEU A 27 2.721 -2.329 -3.355 1.00 0.00 C ATOM 418 O LEU A 27 2.237 -3.459 -3.227 1.00 0.00 O ATOM 419 CB LEU A 27 1.634 -0.220 -2.603 1.00 0.00 C ATOM 420 CG LEU A 27 0.812 -0.759 -1.422 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.202 -0.042 -0.162 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.671 -0.541 -1.663 1.00 0.00 C ATOM 0 H LEU A 27 0.176 -2.374 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 27 2.358 -0.604 -4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.609 0.089 -2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.140 0.676 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 27 1.012 -1.826 -1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.616 -0.428 0.672 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.262 -0.202 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.011 1.025 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.238 -0.929 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.869 0.525 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.973 -1.063 -2.571 1.00 0.00 H new ATOM 434 N ALA A 28 3.972 -2.059 -3.142 1.00 0.00 N ATOM 435 CA ALA A 28 4.887 -3.052 -2.668 1.00 0.00 C ATOM 436 C ALA A 28 4.810 -3.116 -1.162 1.00 0.00 C ATOM 437 O ALA A 28 4.577 -2.093 -0.507 1.00 0.00 O ATOM 438 CB ALA A 28 6.302 -2.721 -3.109 1.00 0.00 C ATOM 0 H ALA A 28 4.389 -1.140 -3.292 1.00 0.00 H new ATOM 0 HA ALA A 28 4.618 -4.021 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.986 -3.485 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.346 -2.689 -4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.591 -1.751 -2.706 1.00 0.00 H new ATOM 444 N LEU A 29 5.006 -4.297 -0.607 1.00 0.00 N ATOM 445 CA LEU A 29 4.992 -4.466 0.864 1.00 0.00 C ATOM 446 C LEU A 29 6.115 -3.689 1.542 1.00 0.00 C ATOM 447 O LEU A 29 6.053 -3.399 2.724 1.00 0.00 O ATOM 448 CB LEU A 29 5.017 -5.945 1.301 1.00 0.00 C ATOM 449 CG LEU A 29 3.670 -6.705 1.322 1.00 0.00 C ATOM 450 CD1 LEU A 29 2.692 -6.056 2.293 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.045 -6.820 -0.055 1.00 0.00 C ATOM 0 H LEU A 29 5.176 -5.155 -1.131 1.00 0.00 H new ATOM 0 HA LEU A 29 4.041 -4.048 1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.695 -6.481 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.446 -5.993 2.302 1.00 0.00 H new ATOM 0 HG LEU A 29 3.890 -7.716 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.753 -6.610 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.115 -6.067 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.507 -5.026 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.102 -7.362 0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.861 -5.823 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.722 -7.358 -0.718 1.00 0.00 H new ATOM 463 N THR A 30 7.107 -3.322 0.778 1.00 0.00 N ATOM 464 CA THR A 30 8.216 -2.559 1.258 1.00 0.00 C ATOM 465 C THR A 30 7.897 -1.052 1.348 1.00 0.00 C ATOM 466 O THR A 30 8.726 -0.261 1.791 1.00 0.00 O ATOM 467 CB THR A 30 9.403 -2.805 0.342 1.00 0.00 C ATOM 468 OG1 THR A 30 8.909 -3.073 -0.999 1.00 0.00 O ATOM 469 CG2 THR A 30 10.230 -3.975 0.831 1.00 0.00 C ATOM 0 H THR A 30 7.164 -3.552 -0.214 1.00 0.00 H new ATOM 0 HA THR A 30 8.448 -2.883 2.273 1.00 0.00 H new ATOM 0 HB THR A 30 10.041 -1.922 0.338 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.666 -3.232 -1.601 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.074 -4.131 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.600 -3.765 1.835 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.613 -4.873 0.853 1.00 0.00 H new ATOM 477 N ALA A 31 6.691 -0.672 0.945 1.00 0.00 N ATOM 478 CA ALA A 31 6.271 0.719 0.986 1.00 0.00 C ATOM 479 C ALA A 31 4.919 0.857 1.686 1.00 0.00 C ATOM 480 O ALA A 31 4.335 1.951 1.737 1.00 0.00 O ATOM 481 CB ALA A 31 6.195 1.284 -0.426 1.00 0.00 C ATOM 0 H ALA A 31 5.985 -1.313 0.584 1.00 0.00 H new ATOM 0 HA ALA A 31 7.009 1.285 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.879 2.326 -0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.176 1.220 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.475 0.710 -1.009 1.00 0.00 H new ATOM 487 N ILE A 32 4.428 -0.244 2.248 1.00 0.00 N ATOM 488 CA ILE A 32 3.093 -0.262 2.816 1.00 0.00 C ATOM 489 C ILE A 32 2.967 0.611 4.067 1.00 0.00 C ATOM 490 O ILE A 32 1.954 1.271 4.238 1.00 0.00 O ATOM 491 CB ILE A 32 2.515 -1.707 3.053 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.028 -1.628 3.461 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.320 -2.469 4.107 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.341 -2.970 3.609 1.00 0.00 C ATOM 0 H ILE A 32 4.934 -1.127 2.320 1.00 0.00 H new ATOM 0 HA ILE A 32 2.464 0.186 2.046 1.00 0.00 H new ATOM 0 HB ILE A 32 2.596 -2.257 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.953 -1.090 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.491 -1.040 2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.892 -3.462 4.244 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.355 -2.562 3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.288 -1.926 5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.699 -2.817 3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.379 -3.505 2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.848 -3.555 4.376 1.00 0.00 H new ATOM 506 N VAL A 33 4.007 0.654 4.902 1.00 0.00 N ATOM 507 CA VAL A 33 3.977 1.474 6.125 1.00 0.00 C ATOM 508 C VAL A 33 3.776 2.949 5.768 1.00 0.00 C ATOM 509 O VAL A 33 2.813 3.596 6.239 1.00 0.00 O ATOM 510 CB VAL A 33 5.268 1.292 6.977 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.249 2.201 8.208 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.407 -0.159 7.415 1.00 0.00 C ATOM 0 H VAL A 33 4.875 0.138 4.760 1.00 0.00 H new ATOM 0 HA VAL A 33 3.136 1.135 6.730 1.00 0.00 H new ATOM 0 HB VAL A 33 6.121 1.568 6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.162 2.053 8.784 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.185 3.242 7.891 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.386 1.957 8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.313 -0.274 8.010 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.541 -0.443 8.013 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.466 -0.800 6.536 1.00 0.00 H new ATOM 522 N ASP A 34 4.646 3.449 4.894 1.00 0.00 N ATOM 523 CA ASP A 34 4.560 4.823 4.399 1.00 0.00 C ATOM 524 C ASP A 34 3.194 5.076 3.806 1.00 0.00 C ATOM 525 O ASP A 34 2.506 6.030 4.176 1.00 0.00 O ATOM 526 CB ASP A 34 5.646 5.085 3.347 1.00 0.00 C ATOM 527 CG ASP A 34 5.480 6.419 2.635 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.884 7.473 3.185 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.979 6.432 1.483 1.00 0.00 O ATOM 0 H ASP A 34 5.427 2.917 4.510 1.00 0.00 H new ATOM 0 HA ASP A 34 4.716 5.503 5.236 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.624 5.056 3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.630 4.282 2.610 1.00 0.00 H new ATOM 534 N HIS A 35 2.772 4.174 2.941 1.00 0.00 N ATOM 535 CA HIS A 35 1.494 4.301 2.303 1.00 0.00 C ATOM 536 C HIS A 35 0.335 4.342 3.316 1.00 0.00 C ATOM 537 O HIS A 35 -0.491 5.235 3.248 1.00 0.00 O ATOM 538 CB HIS A 35 1.263 3.224 1.223 1.00 0.00 C ATOM 539 CG HIS A 35 -0.102 3.321 0.617 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.406 4.152 -0.422 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.256 2.806 1.037 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.705 4.159 -0.617 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.261 3.347 0.294 1.00 0.00 N ATOM 0 H HIS A 35 3.303 3.347 2.669 1.00 0.00 H new ATOM 0 HA HIS A 35 1.508 5.264 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.015 3.328 0.441 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.395 2.235 1.663 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.272 4.686 -0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.375 2.083 1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.231 4.719 -1.376 1.00 0.00 H new ATOM 551 N LEU A 36 0.282 3.403 4.251 1.00 0.00 N ATOM 552 CA LEU A 36 -0.836 3.362 5.194 1.00 0.00 C ATOM 553 C LEU A 36 -0.849 4.568 6.127 1.00 0.00 C ATOM 554 O LEU A 36 -1.890 4.955 6.629 1.00 0.00 O ATOM 555 CB LEU A 36 -0.983 1.989 5.934 1.00 0.00 C ATOM 556 CG LEU A 36 0.197 1.456 6.780 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.407 2.252 8.065 1.00 0.00 C ATOM 558 CD2 LEU A 36 -0.002 -0.018 7.098 1.00 0.00 C ATOM 0 H LEU A 36 0.982 2.672 4.379 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.741 3.441 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.850 2.062 6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.214 1.235 5.182 1.00 0.00 H new ATOM 0 HG LEU A 36 1.098 1.579 6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.248 1.834 8.619 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.617 3.293 7.818 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.493 2.199 8.677 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.837 -0.378 7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.928 -0.147 7.659 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.058 -0.586 6.169 1.00 0.00 H new ATOM 570 N GLU A 37 0.300 5.174 6.327 1.00 0.00 N ATOM 571 CA GLU A 37 0.356 6.373 7.120 1.00 0.00 C ATOM 572 C GLU A 37 0.035 7.620 6.260 1.00 0.00 C ATOM 573 O GLU A 37 -0.508 8.604 6.764 1.00 0.00 O ATOM 574 CB GLU A 37 1.727 6.518 7.783 1.00 0.00 C ATOM 575 CG GLU A 37 1.831 7.699 8.735 1.00 0.00 C ATOM 576 CD GLU A 37 3.196 7.848 9.328 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.069 8.462 8.672 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.431 7.369 10.463 1.00 0.00 O ATOM 0 H GLU A 37 1.196 4.858 5.955 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.399 6.296 7.902 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.954 5.603 8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.485 6.622 7.007 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.570 8.613 8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.103 7.578 9.537 1.00 0.00 H new ATOM 585 N ASN A 38 0.288 7.542 4.959 1.00 0.00 N ATOM 586 CA ASN A 38 0.171 8.675 4.071 1.00 0.00 C ATOM 587 C ASN A 38 -1.179 8.733 3.489 1.00 0.00 C ATOM 588 O ASN A 38 -1.654 9.808 3.079 1.00 0.00 O ATOM 589 CB ASN A 38 1.222 8.560 2.950 1.00 0.00 C ATOM 590 CG ASN A 38 1.086 9.592 1.831 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.383 9.358 0.835 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.763 10.702 1.956 1.00 0.00 N ATOM 0 H ASN A 38 0.581 6.682 4.495 1.00 0.00 H new ATOM 0 HA ASN A 38 0.343 9.590 4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.214 8.653 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.159 7.563 2.514 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.724 11.409 1.222 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.331 10.862 2.788 1.00 0.00 H new ATOM 599 N HIS A 39 -1.835 7.616 3.474 1.00 0.00 N ATOM 600 CA HIS A 39 -3.049 7.570 2.786 1.00 0.00 C ATOM 601 C HIS A 39 -4.186 8.251 3.544 1.00 0.00 C ATOM 602 O HIS A 39 -4.056 8.517 4.741 1.00 0.00 O ATOM 603 CB HIS A 39 -3.405 6.181 2.236 1.00 0.00 C ATOM 604 CG HIS A 39 -3.942 5.140 3.207 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.406 3.898 2.778 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.083 5.149 4.538 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.821 3.213 3.848 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.619 3.956 4.903 1.00 0.00 N ATOM 0 H HIS A 39 -1.544 6.749 3.926 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.897 8.173 1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.146 6.315 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.511 5.769 1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.818 5.959 5.202 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.248 2.221 3.841 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.833 3.680 5.861 1.00 0.00 H new