USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 153 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -11.2! C(o=-11!,f=-12!) USER MOD Single : A 26 SER OG : rot 70:sc= 1.16 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00506 USER MOD Single : A 29 ASN : amide:sc= -4.39! C(o=-4.4!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.087 0.136 -1.254 1.00 0.00 N ATOM 198 CA LYS A 13 11.934 -0.411 -0.553 1.00 0.00 C ATOM 199 C LYS A 13 10.853 0.650 -0.394 1.00 0.00 C ATOM 200 O LYS A 13 9.666 0.335 -0.312 1.00 0.00 O ATOM 201 CB LYS A 13 12.349 -0.947 0.818 1.00 0.00 C ATOM 202 CG LYS A 13 12.933 -2.349 0.767 1.00 0.00 C ATOM 203 CD LYS A 13 11.900 -3.366 0.309 1.00 0.00 C ATOM 204 CE LYS A 13 12.099 -4.710 0.993 1.00 0.00 C ATOM 205 NZ LYS A 13 11.497 -5.827 0.213 1.00 0.00 N ATOM 0 HA LYS A 13 11.531 -1.233 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.083 -0.271 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.481 -0.947 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.786 -2.365 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.305 -2.626 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.899 -2.992 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.967 -3.493 -0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.165 -4.894 1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.653 -4.680 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.655 -6.725 0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.475 -5.665 0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.940 -5.872 -0.727 1.00 0.00 H new ATOM 219 N ALA A 14 11.271 1.913 -0.360 1.00 0.00 N ATOM 220 CA ALA A 14 10.334 3.020 -0.221 1.00 0.00 C ATOM 221 C ALA A 14 9.525 3.200 -1.497 1.00 0.00 C ATOM 222 O ALA A 14 8.294 3.203 -1.472 1.00 0.00 O ATOM 223 CB ALA A 14 11.072 4.303 0.127 1.00 0.00 C ATOM 0 H ALA A 14 12.250 2.193 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 14 9.646 2.787 0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.356 5.119 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.606 4.172 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.784 4.539 -0.664 1.00 0.00 H new ATOM 229 N VAL A 15 10.228 3.337 -2.614 1.00 0.00 N ATOM 230 CA VAL A 15 9.582 3.503 -3.908 1.00 0.00 C ATOM 231 C VAL A 15 8.842 2.232 -4.300 1.00 0.00 C ATOM 232 O VAL A 15 7.797 2.283 -4.950 1.00 0.00 O ATOM 233 CB VAL A 15 10.602 3.853 -5.008 1.00 0.00 C ATOM 234 CG1 VAL A 15 9.899 4.451 -6.217 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.659 4.806 -4.470 1.00 0.00 C ATOM 0 H VAL A 15 11.247 3.336 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 15 8.875 4.327 -3.814 1.00 0.00 H new ATOM 0 HB VAL A 15 11.099 2.936 -5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.635 4.692 -6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.183 3.731 -6.615 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.374 5.359 -5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.371 5.043 -5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.181 5.723 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.183 4.336 -3.638 1.00 0.00 H new ATOM 245 N GLY A 16 9.388 1.093 -3.889 1.00 0.00 N ATOM 246 CA GLY A 16 8.764 -0.179 -4.194 1.00 0.00 C ATOM 247 C GLY A 16 7.523 -0.420 -3.358 1.00 0.00 C ATOM 248 O GLY A 16 6.601 -1.111 -3.789 1.00 0.00 O ATOM 0 H GLY A 16 10.252 1.029 -3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.500 -0.209 -5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.479 -0.984 -4.021 1.00 0.00 H new ATOM 252 N LYS A 17 7.498 0.160 -2.161 1.00 0.00 N ATOM 253 CA LYS A 17 6.356 0.012 -1.266 1.00 0.00 C ATOM 254 C LYS A 17 5.256 1.000 -1.639 1.00 0.00 C ATOM 255 O LYS A 17 4.069 0.690 -1.546 1.00 0.00 O ATOM 256 CB LYS A 17 6.781 0.231 0.188 1.00 0.00 C ATOM 257 CG LYS A 17 7.420 -0.990 0.831 1.00 0.00 C ATOM 258 CD LYS A 17 7.964 -0.671 2.215 1.00 0.00 C ATOM 259 CE LYS A 17 7.052 -1.203 3.309 1.00 0.00 C ATOM 260 NZ LYS A 17 7.171 -0.417 4.569 1.00 0.00 N ATOM 0 H LYS A 17 8.254 0.735 -1.790 1.00 0.00 H new ATOM 0 HA LYS A 17 5.970 -1.002 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.485 1.062 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.908 0.523 0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.684 -1.791 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.228 -1.356 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.958 -1.105 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.074 0.408 2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.019 -1.178 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.296 -2.246 3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.532 -0.814 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.151 -0.461 4.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.913 0.574 4.386 1.00 0.00 H new ATOM 274 N GLY A 18 5.664 2.191 -2.065 1.00 0.00 N ATOM 275 CA GLY A 18 4.707 3.210 -2.449 1.00 0.00 C ATOM 276 C GLY A 18 3.870 2.798 -3.643 1.00 0.00 C ATOM 277 O GLY A 18 2.664 3.041 -3.678 1.00 0.00 O ATOM 0 H GLY A 18 6.642 2.468 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.051 3.424 -1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.238 4.133 -2.682 1.00 0.00 H new ATOM 281 N LEU A 19 4.509 2.168 -4.625 1.00 0.00 N ATOM 282 CA LEU A 19 3.811 1.718 -5.822 1.00 0.00 C ATOM 283 C LEU A 19 2.943 0.506 -5.507 1.00 0.00 C ATOM 284 O LEU A 19 1.774 0.436 -5.900 1.00 0.00 O ATOM 285 CB LEU A 19 4.815 1.386 -6.932 1.00 0.00 C ATOM 286 CG LEU A 19 5.268 -0.075 -6.999 1.00 0.00 C ATOM 287 CD1 LEU A 19 4.257 -0.916 -7.764 1.00 0.00 C ATOM 288 CD2 LEU A 19 6.642 -0.171 -7.648 1.00 0.00 C ATOM 0 H LEU A 19 5.507 1.959 -4.614 1.00 0.00 H new ATOM 0 HA LEU A 19 3.165 2.523 -6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.371 1.654 -7.891 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.695 2.015 -6.801 1.00 0.00 H new ATOM 0 HG LEU A 19 5.335 -0.463 -5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.598 -1.951 -7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.291 -0.869 -7.262 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.157 -0.531 -8.779 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.953 -1.215 -7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.596 0.234 -8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.362 0.399 -7.061 1.00 0.00 H new ATOM 300 N ARG A 20 3.510 -0.441 -4.774 1.00 0.00 N ATOM 301 CA ARG A 20 2.775 -1.632 -4.399 1.00 0.00 C ATOM 302 C ARG A 20 1.574 -1.239 -3.560 1.00 0.00 C ATOM 303 O ARG A 20 0.446 -1.642 -3.843 1.00 0.00 O ATOM 304 CB ARG A 20 3.686 -2.614 -3.646 1.00 0.00 C ATOM 305 CG ARG A 20 2.951 -3.770 -2.970 1.00 0.00 C ATOM 306 CD ARG A 20 2.081 -3.314 -1.803 1.00 0.00 C ATOM 307 NE ARG A 20 2.703 -2.243 -1.027 1.00 0.00 N ATOM 308 CZ ARG A 20 2.460 -2.029 0.262 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.614 -2.809 0.919 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.065 -1.033 0.894 1.00 0.00 N ATOM 0 H ARG A 20 4.470 -0.406 -4.431 1.00 0.00 H new ATOM 0 HA ARG A 20 2.422 -2.138 -5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.415 -3.023 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.245 -2.064 -2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.327 -4.278 -3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.679 -4.498 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.119 -2.971 -2.183 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.881 -4.163 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 20 3.361 -1.625 -1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.147 -3.576 0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.430 -2.642 1.908 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.717 -0.431 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.879 -0.869 1.883 1.00 0.00 H new ATOM 324 N ALA A 21 1.815 -0.439 -2.532 1.00 0.00 N ATOM 325 CA ALA A 21 0.739 0.012 -1.665 1.00 0.00 C ATOM 326 C ALA A 21 -0.343 0.675 -2.493 1.00 0.00 C ATOM 327 O ALA A 21 -1.534 0.527 -2.219 1.00 0.00 O ATOM 328 CB ALA A 21 1.266 0.966 -0.604 1.00 0.00 C ATOM 0 H ALA A 21 2.740 -0.091 -2.280 1.00 0.00 H new ATOM 0 HA ALA A 21 0.312 -0.852 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.444 1.291 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.016 0.458 0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.716 1.834 -1.086 1.00 0.00 H new ATOM 334 N ILE A 22 0.083 1.384 -3.529 1.00 0.00 N ATOM 335 CA ILE A 22 -0.846 2.046 -4.423 1.00 0.00 C ATOM 336 C ILE A 22 -1.565 1.005 -5.274 1.00 0.00 C ATOM 337 O ILE A 22 -2.547 1.313 -5.950 1.00 0.00 O ATOM 338 CB ILE A 22 -0.125 3.069 -5.331 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.127 4.370 -4.566 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.935 3.347 -6.590 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.146 5.272 -5.228 1.00 0.00 C ATOM 0 H ILE A 22 1.066 1.513 -3.768 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.572 2.591 -3.820 1.00 0.00 H new ATOM 0 HB ILE A 22 0.833 2.643 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.814 4.911 -4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.466 4.130 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.406 4.070 -7.211 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.071 2.420 -7.147 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.909 3.751 -6.314 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.274 6.175 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.099 4.749 -5.305 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.799 5.542 -6.225 1.00 0.00 H new ATOM 353 N ASN A 23 -1.071 -0.235 -5.233 1.00 0.00 N ATOM 354 CA ASN A 23 -1.677 -1.316 -5.998 1.00 0.00 C ATOM 355 C ASN A 23 -2.906 -1.857 -5.288 1.00 0.00 C ATOM 356 O ASN A 23 -4.017 -1.794 -5.816 1.00 0.00 O ATOM 357 CB ASN A 23 -0.652 -2.422 -6.256 1.00 0.00 C ATOM 358 CG ASN A 23 -0.772 -3.622 -5.333 1.00 0.00 C ATOM 359 OD1 ASN A 23 -1.815 -4.273 -5.273 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.300 -3.922 -4.614 1.00 0.00 N ATOM 0 H ASN A 23 -0.259 -0.510 -4.681 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.001 -0.922 -6.961 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.754 -2.761 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.349 -2.002 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.281 -4.720 -3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.144 -3.355 -4.695 1.00 0.00 H new ATOM 367 N ILE A 24 -2.711 -2.364 -4.080 1.00 0.00 N ATOM 368 CA ILE A 24 -3.819 -2.880 -3.305 1.00 0.00 C ATOM 369 C ILE A 24 -4.764 -1.737 -3.004 1.00 0.00 C ATOM 370 O ILE A 24 -5.963 -1.929 -2.799 1.00 0.00 O ATOM 371 CB ILE A 24 -3.355 -3.547 -1.996 1.00 0.00 C ATOM 372 CG1 ILE A 24 -2.915 -2.496 -0.964 1.00 0.00 C ATOM 373 CG2 ILE A 24 -2.239 -4.544 -2.279 1.00 0.00 C ATOM 374 CD1 ILE A 24 -1.415 -2.345 -0.833 1.00 0.00 C ATOM 0 H ILE A 24 -1.802 -2.427 -3.622 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.322 -3.652 -3.888 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.198 -4.090 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.343 -1.532 -1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.328 -2.763 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.920 -5.008 -1.346 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.602 -5.313 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.395 -4.026 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.190 -1.585 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.979 -3.296 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.994 -2.046 -1.793 1.00 0.00 H new ATOM 386 N ALA A 25 -4.200 -0.533 -3.016 1.00 0.00 N ATOM 387 CA ALA A 25 -4.963 0.671 -2.784 1.00 0.00 C ATOM 388 C ALA A 25 -5.670 1.073 -4.068 1.00 0.00 C ATOM 389 O ALA A 25 -6.739 1.683 -4.038 1.00 0.00 O ATOM 390 CB ALA A 25 -4.056 1.791 -2.298 1.00 0.00 C ATOM 0 H ALA A 25 -3.207 -0.374 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.707 0.482 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.648 2.691 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.575 1.492 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.294 1.995 -3.050 1.00 0.00 H new ATOM 396 N SER A 26 -5.066 0.713 -5.201 1.00 0.00 N ATOM 397 CA SER A 26 -5.647 1.023 -6.499 1.00 0.00 C ATOM 398 C SER A 26 -6.844 0.122 -6.767 1.00 0.00 C ATOM 399 O SER A 26 -7.921 0.594 -7.130 1.00 0.00 O ATOM 400 CB SER A 26 -4.604 0.862 -7.606 1.00 0.00 C ATOM 401 OG SER A 26 -3.928 2.084 -7.851 1.00 0.00 O ATOM 0 H SER A 26 -4.180 0.209 -5.242 1.00 0.00 H new ATOM 0 HA SER A 26 -5.983 2.060 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.884 0.095 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.089 0.521 -8.521 1.00 0.00 H new ATOM 0 HG SER A 26 -3.347 2.295 -7.090 1.00 0.00 H new ATOM 407 N THR A 27 -6.652 -1.179 -6.568 1.00 0.00 N ATOM 408 CA THR A 27 -7.724 -2.144 -6.769 1.00 0.00 C ATOM 409 C THR A 27 -8.816 -1.933 -5.730 1.00 0.00 C ATOM 410 O THR A 27 -9.993 -2.192 -5.983 1.00 0.00 O ATOM 411 CB THR A 27 -7.184 -3.572 -6.678 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.931 -3.677 -7.331 1.00 0.00 O ATOM 413 CG2 THR A 27 -8.111 -4.600 -7.288 1.00 0.00 C ATOM 0 H THR A 27 -5.766 -1.587 -6.269 1.00 0.00 H new ATOM 0 HA THR A 27 -8.144 -1.994 -7.764 1.00 0.00 H new ATOM 0 HB THR A 27 -7.090 -3.780 -5.612 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.601 -4.597 -7.260 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.669 -5.592 -7.191 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.070 -4.578 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.263 -4.373 -8.343 1.00 0.00 H new ATOM 421 N ALA A 28 -8.414 -1.450 -4.558 1.00 0.00 N ATOM 422 CA ALA A 28 -9.353 -1.190 -3.479 1.00 0.00 C ATOM 423 C ALA A 28 -10.311 -0.071 -3.864 1.00 0.00 C ATOM 424 O ALA A 28 -11.429 0.007 -3.357 1.00 0.00 O ATOM 425 CB ALA A 28 -8.607 -0.835 -2.200 1.00 0.00 C ATOM 0 H ALA A 28 -7.443 -1.232 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.934 -2.095 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.324 -0.643 -1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.959 -1.664 -1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.003 0.057 -2.367 1.00 0.00 H new ATOM 431 N ASN A 29 -9.864 0.794 -4.771 1.00 0.00 N ATOM 432 CA ASN A 29 -10.686 1.908 -5.230 1.00 0.00 C ATOM 433 C ASN A 29 -12.028 1.409 -5.748 1.00 0.00 C ATOM 434 O ASN A 29 -13.048 1.517 -5.068 1.00 0.00 O ATOM 435 CB ASN A 29 -9.960 2.691 -6.327 1.00 0.00 C ATOM 436 CG ASN A 29 -8.602 3.201 -5.881 1.00 0.00 C ATOM 437 OD1 ASN A 29 -7.694 3.368 -6.694 1.00 0.00 O ATOM 438 ND2 ASN A 29 -8.456 3.451 -4.585 1.00 0.00 N ATOM 0 H ASN A 29 -8.940 0.745 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.865 2.570 -4.383 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.835 2.052 -7.201 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.577 3.535 -6.635 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.564 3.796 -4.229 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.236 3.299 -3.945 1.00 0.00 H new ATOM 445 N ASP A 30 -12.020 0.859 -6.956 1.00 0.00 N ATOM 446 CA ASP A 30 -13.237 0.340 -7.565 1.00 0.00 C ATOM 447 C ASP A 30 -14.058 -0.444 -6.548 1.00 0.00 C ATOM 448 O ASP A 30 -15.287 -0.408 -6.567 1.00 0.00 O ATOM 449 CB ASP A 30 -12.896 -0.550 -8.761 1.00 0.00 C ATOM 450 CG ASP A 30 -14.110 -0.862 -9.613 1.00 0.00 C ATOM 451 OD1 ASP A 30 -15.243 -0.676 -9.122 1.00 0.00 O ATOM 452 OD2 ASP A 30 -13.928 -1.290 -10.772 1.00 0.00 O ATOM 0 H ASP A 30 -11.184 0.761 -7.533 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.831 1.186 -7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.142 -0.057 -9.374 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.457 -1.482 -8.404 1.00 0.00 H new ATOM 457 N VAL A 31 -13.367 -1.149 -5.659 1.00 0.00 N ATOM 458 CA VAL A 31 -14.030 -1.939 -4.630 1.00 0.00 C ATOM 459 C VAL A 31 -14.785 -1.042 -3.658 1.00 0.00 C ATOM 460 O VAL A 31 -15.948 -1.289 -3.340 1.00 0.00 O ATOM 461 CB VAL A 31 -13.020 -2.795 -3.842 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.729 -3.604 -2.768 1.00 0.00 C ATOM 463 CG2 VAL A 31 -12.242 -3.706 -4.781 1.00 0.00 C ATOM 0 H VAL A 31 -12.348 -1.189 -5.631 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.734 -2.598 -5.138 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.311 -2.127 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.999 -4.202 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.234 -2.928 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.463 -4.262 -3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.534 -4.302 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.934 -4.367 -5.302 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.700 -3.101 -5.508 1.00 0.00 H new ATOM 473 N PHE A 32 -14.112 0.003 -3.193 1.00 0.00 N ATOM 474 CA PHE A 32 -14.710 0.949 -2.257 1.00 0.00 C ATOM 475 C PHE A 32 -15.903 1.658 -2.891 1.00 0.00 C ATOM 476 O PHE A 32 -16.854 2.030 -2.204 1.00 0.00 O ATOM 477 CB PHE A 32 -13.669 1.977 -1.806 1.00 0.00 C ATOM 478 CG PHE A 32 -14.255 3.138 -1.052 1.00 0.00 C ATOM 479 CD1 PHE A 32 -14.984 2.933 0.108 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.073 4.435 -1.504 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.522 4.000 0.803 1.00 0.00 C ATOM 482 CE2 PHE A 32 -14.608 5.506 -0.813 1.00 0.00 C ATOM 483 CZ PHE A 32 -15.333 5.288 0.342 1.00 0.00 C ATOM 0 H PHE A 32 -13.148 0.218 -3.449 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.061 0.393 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.931 1.481 -1.176 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.140 2.353 -2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.134 1.928 0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.507 4.611 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -16.089 3.827 1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -14.459 6.512 -1.176 1.00 0.00 H new ATOM 0 HZ PHE A 32 -15.751 6.123 0.884 1.00 0.00 H new