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= -9.06! C(o=-9.1!,f=-14!) USER MOD Single : A 26 SER OG : rot 80:sc= 0.795 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 12.457 1.812 1.948 1.00 0.00 N ATOM 198 CA LYS A 13 11.234 1.100 1.605 1.00 0.00 C ATOM 199 C LYS A 13 10.206 1.252 2.718 1.00 0.00 C ATOM 200 O LYS A 13 9.010 1.062 2.503 1.00 0.00 O ATOM 201 CB LYS A 13 11.527 -0.382 1.361 1.00 0.00 C ATOM 202 CG LYS A 13 12.009 -0.683 -0.050 1.00 0.00 C ATOM 203 CD LYS A 13 11.182 0.055 -1.090 1.00 0.00 C ATOM 204 CE LYS A 13 11.270 -0.616 -2.451 1.00 0.00 C ATOM 205 NZ LYS A 13 11.084 0.357 -3.564 1.00 0.00 N ATOM 0 HA LYS A 13 10.830 1.531 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.282 -0.717 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.624 -0.960 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.056 -0.397 -0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.953 -1.756 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.141 0.093 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.529 1.085 -1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.240 -1.103 -2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.512 -1.396 -2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.151 -0.140 -4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.149 0.804 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.822 1.088 -3.513 1.00 0.00 H new ATOM 219 N ALA A 14 10.681 1.602 3.912 1.00 0.00 N ATOM 220 CA ALA A 14 9.798 1.787 5.055 1.00 0.00 C ATOM 221 C ALA A 14 8.963 3.049 4.891 1.00 0.00 C ATOM 222 O ALA A 14 7.750 3.036 5.100 1.00 0.00 O ATOM 223 CB ALA A 14 10.602 1.838 6.345 1.00 0.00 C ATOM 0 H ALA A 14 11.669 1.762 4.110 1.00 0.00 H new ATOM 0 HA ALA A 14 9.119 0.936 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.927 1.977 7.189 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.151 0.904 6.469 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.305 2.670 6.303 1.00 0.00 H new ATOM 229 N VAL A 15 9.619 4.134 4.501 1.00 0.00 N ATOM 230 CA VAL A 15 8.932 5.400 4.291 1.00 0.00 C ATOM 231 C VAL A 15 8.078 5.331 3.034 1.00 0.00 C ATOM 232 O VAL A 15 6.935 5.791 3.015 1.00 0.00 O ATOM 233 CB VAL A 15 9.926 6.571 4.162 1.00 0.00 C ATOM 234 CG1 VAL A 15 9.186 7.899 4.147 1.00 0.00 C ATOM 235 CG2 VAL A 15 10.947 6.533 5.289 1.00 0.00 C ATOM 0 H VAL A 15 10.623 4.162 4.324 1.00 0.00 H new ATOM 0 HA VAL A 15 8.300 5.577 5.162 1.00 0.00 H new ATOM 0 HB VAL A 15 10.460 6.468 3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.904 8.714 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.499 7.923 3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.624 8.013 5.074 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.640 7.367 5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.434 6.610 6.248 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.500 5.595 5.248 1.00 0.00 H new ATOM 245 N GLY A 16 8.641 4.737 1.989 1.00 0.00 N ATOM 246 CA GLY A 16 7.923 4.597 0.740 1.00 0.00 C ATOM 247 C GLY A 16 6.788 3.601 0.850 1.00 0.00 C ATOM 248 O GLY A 16 5.768 3.736 0.175 1.00 0.00 O ATOM 0 H GLY A 16 9.584 4.349 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.527 5.567 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.612 4.277 -0.041 1.00 0.00 H new ATOM 252 N LYS A 17 6.961 2.601 1.711 1.00 0.00 N ATOM 253 CA LYS A 17 5.936 1.585 1.911 1.00 0.00 C ATOM 254 C LYS A 17 4.741 2.174 2.650 1.00 0.00 C ATOM 255 O LYS A 17 3.594 1.809 2.390 1.00 0.00 O ATOM 256 CB LYS A 17 6.503 0.399 2.692 1.00 0.00 C ATOM 257 CG LYS A 17 5.434 -0.504 3.286 1.00 0.00 C ATOM 258 CD LYS A 17 5.359 -0.356 4.797 1.00 0.00 C ATOM 259 CE LYS A 17 3.969 -0.678 5.322 1.00 0.00 C ATOM 260 NZ LYS A 17 3.660 -2.131 5.221 1.00 0.00 N ATOM 0 H LYS A 17 7.799 2.474 2.279 1.00 0.00 H new ATOM 0 HA LYS A 17 5.606 1.234 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.139 -0.190 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.138 0.773 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.466 -0.262 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.649 -1.542 3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.088 -1.018 5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.628 0.663 5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.892 -0.362 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.228 -0.109 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.704 -2.309 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.709 -2.428 4.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.352 -2.673 5.778 1.00 0.00 H new ATOM 274 N GLY A 18 5.017 3.097 3.567 1.00 0.00 N ATOM 275 CA GLY A 18 3.952 3.730 4.319 1.00 0.00 C ATOM 276 C GLY A 18 3.014 4.503 3.417 1.00 0.00 C ATOM 277 O GLY A 18 1.802 4.285 3.432 1.00 0.00 O ATOM 0 H GLY A 18 5.957 3.416 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.390 2.971 4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.381 4.403 5.061 1.00 0.00 H new ATOM 281 N LEU A 19 3.580 5.401 2.617 1.00 0.00 N ATOM 282 CA LEU A 19 2.791 6.201 1.692 1.00 0.00 C ATOM 283 C LEU A 19 2.289 5.337 0.542 1.00 0.00 C ATOM 284 O LEU A 19 1.152 5.480 0.090 1.00 0.00 O ATOM 285 CB LEU A 19 3.621 7.368 1.153 1.00 0.00 C ATOM 286 CG LEU A 19 4.511 7.033 -0.045 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.728 7.162 -1.342 1.00 0.00 C ATOM 288 CD2 LEU A 19 5.735 7.936 -0.068 1.00 0.00 C ATOM 0 H LEU A 19 4.582 5.592 2.592 1.00 0.00 H new ATOM 0 HA LEU A 19 1.932 6.604 2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.944 8.174 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 19 4.250 7.748 1.958 1.00 0.00 H new ATOM 0 HG LEU A 19 4.847 6.001 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.376 6.920 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.882 6.475 -1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.363 8.184 -1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.357 7.684 -0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.418 8.976 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.308 7.796 0.849 1.00 0.00 H new ATOM 300 N ARG A 20 3.143 4.429 0.080 1.00 0.00 N ATOM 301 CA ARG A 20 2.783 3.531 -1.009 1.00 0.00 C ATOM 302 C ARG A 20 1.594 2.669 -0.607 1.00 0.00 C ATOM 303 O ARG A 20 0.712 2.390 -1.418 1.00 0.00 O ATOM 304 CB ARG A 20 3.974 2.650 -1.394 1.00 0.00 C ATOM 305 CG ARG A 20 3.710 1.754 -2.594 1.00 0.00 C ATOM 306 CD ARG A 20 2.785 2.424 -3.598 1.00 0.00 C ATOM 307 NE ARG A 20 3.437 3.534 -4.288 1.00 0.00 N ATOM 308 CZ ARG A 20 3.107 3.941 -5.510 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.144 3.323 -6.182 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.741 4.966 -6.063 1.00 0.00 N ATOM 0 H ARG A 20 4.087 4.297 0.443 1.00 0.00 H new ATOM 0 HA ARG A 20 2.504 4.130 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.831 3.288 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.246 2.029 -0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.654 1.505 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.267 0.816 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.451 1.689 -4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.896 2.789 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 20 4.189 4.025 -3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.654 2.533 -5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.893 3.638 -7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.483 5.443 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.487 5.277 -7.001 1.00 0.00 H new ATOM 324 N ALA A 21 1.568 2.263 0.658 1.00 0.00 N ATOM 325 CA ALA A 21 0.476 1.447 1.168 1.00 0.00 C ATOM 326 C ALA A 21 -0.823 2.235 1.147 1.00 0.00 C ATOM 327 O ALA A 21 -1.879 1.703 0.810 1.00 0.00 O ATOM 328 CB ALA A 21 0.785 0.956 2.574 1.00 0.00 C ATOM 0 H ALA A 21 2.288 2.485 1.345 1.00 0.00 H new ATOM 0 HA ALA A 21 0.363 0.576 0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.043 0.348 2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.695 0.357 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.925 1.811 3.235 1.00 0.00 H new ATOM 334 N ILE A 22 -0.736 3.516 1.481 1.00 0.00 N ATOM 335 CA ILE A 22 -1.906 4.379 1.468 1.00 0.00 C ATOM 336 C ILE A 22 -2.376 4.574 0.035 1.00 0.00 C ATOM 337 O ILE A 22 -3.512 4.976 -0.215 1.00 0.00 O ATOM 338 CB ILE A 22 -1.607 5.752 2.101 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.415 5.609 3.612 1.00 0.00 C ATOM 340 CG2 ILE A 22 -2.727 6.734 1.794 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.760 6.812 4.256 1.00 0.00 C ATOM 0 H ILE A 22 0.129 3.977 1.763 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.686 3.898 2.059 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.684 6.140 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.386 5.441 4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.808 4.726 3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.500 7.698 2.248 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.820 6.854 0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.665 6.354 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.656 6.640 5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.225 6.969 3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.377 7.695 4.089 1.00 0.00 H new ATOM 353 N ASN A 23 -1.482 4.272 -0.901 1.00 0.00 N ATOM 354 CA ASN A 23 -1.778 4.392 -2.318 1.00 0.00 C ATOM 355 C ASN A 23 -2.670 3.250 -2.768 1.00 0.00 C ATOM 356 O ASN A 23 -3.819 3.454 -3.158 1.00 0.00 O ATOM 357 CB ASN A 23 -0.465 4.422 -3.114 1.00 0.00 C ATOM 358 CG ASN A 23 -0.312 3.294 -4.124 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.035 2.168 -3.768 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.570 3.597 -5.391 1.00 0.00 N ATOM 0 H ASN A 23 -0.539 3.940 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.315 5.323 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.395 5.375 -3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.370 4.382 -2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.483 2.883 -6.114 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.855 4.544 -5.641 1.00 0.00 H new ATOM 367 N ILE A 24 -2.133 2.046 -2.685 1.00 0.00 N ATOM 368 CA ILE A 24 -2.873 0.864 -3.057 1.00 0.00 C ATOM 369 C ILE A 24 -4.211 0.892 -2.352 1.00 0.00 C ATOM 370 O ILE A 24 -5.195 0.313 -2.817 1.00 0.00 O ATOM 371 CB ILE A 24 -2.112 -0.420 -2.679 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.625 -0.348 -1.231 1.00 0.00 C ATOM 373 CG2 ILE A 24 -0.940 -0.643 -3.623 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.700 -0.669 -0.218 1.00 0.00 C ATOM 0 H ILE A 24 -1.183 1.866 -2.361 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.010 0.860 -4.138 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.795 -1.264 -2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.794 -1.042 -1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.239 0.652 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.414 -1.555 -3.341 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.309 -0.738 -4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.257 0.204 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.285 -0.599 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.521 0.040 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.070 -1.680 -0.388 1.00 0.00 H new ATOM 386 N ALA A 25 -4.236 1.596 -1.225 1.00 0.00 N ATOM 387 CA ALA A 25 -5.445 1.731 -0.449 1.00 0.00 C ATOM 388 C ALA A 25 -6.288 2.875 -0.990 1.00 0.00 C ATOM 389 O ALA A 25 -7.516 2.857 -0.896 1.00 0.00 O ATOM 390 CB ALA A 25 -5.116 1.951 1.019 1.00 0.00 C ATOM 0 H ALA A 25 -3.427 2.079 -0.835 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.019 0.808 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.040 2.051 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.548 1.101 1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.524 2.860 1.127 1.00 0.00 H new ATOM 396 N SER A 26 -5.616 3.867 -1.569 1.00 0.00 N ATOM 397 CA SER A 26 -6.300 5.017 -2.141 1.00 0.00 C ATOM 398 C SER A 26 -6.887 4.661 -3.501 1.00 0.00 C ATOM 399 O SER A 26 -7.826 5.302 -3.972 1.00 0.00 O ATOM 400 CB SER A 26 -5.338 6.198 -2.278 1.00 0.00 C ATOM 401 OG SER A 26 -5.266 6.938 -1.071 1.00 0.00 O ATOM 0 H SER A 26 -4.600 3.895 -1.653 1.00 0.00 H new ATOM 0 HA SER A 26 -7.111 5.303 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.346 5.834 -2.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.668 6.848 -3.088 1.00 0.00 H new ATOM 0 HG SER A 26 -4.673 6.479 -0.441 1.00 0.00 H new ATOM 407 N THR A 27 -6.327 3.628 -4.123 1.00 0.00 N ATOM 408 CA THR A 27 -6.793 3.174 -5.426 1.00 0.00 C ATOM 409 C THR A 27 -8.055 2.335 -5.280 1.00 0.00 C ATOM 410 O THR A 27 -9.035 2.539 -5.996 1.00 0.00 O ATOM 411 CB THR A 27 -5.703 2.366 -6.131 1.00 0.00 C ATOM 412 OG1 THR A 27 -4.565 3.171 -6.381 1.00 0.00 O ATOM 413 CG2 THR A 27 -6.153 1.782 -7.453 1.00 0.00 C ATOM 0 H THR A 27 -5.548 3.089 -3.744 1.00 0.00 H new ATOM 0 HA THR A 27 -7.026 4.051 -6.031 1.00 0.00 H new ATOM 0 HB THR A 27 -5.465 1.547 -5.453 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.878 2.636 -6.831 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.333 1.221 -7.901 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.000 1.116 -7.287 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.451 2.588 -8.124 1.00 0.00 H new ATOM 421 N ALA A 28 -8.028 1.395 -4.342 1.00 0.00 N ATOM 422 CA ALA A 28 -9.178 0.533 -4.098 1.00 0.00 C ATOM 423 C ALA A 28 -10.315 1.323 -3.461 1.00 0.00 C ATOM 424 O ALA A 28 -11.477 0.924 -3.526 1.00 0.00 O ATOM 425 CB ALA A 28 -8.782 -0.640 -3.215 1.00 0.00 C ATOM 0 H ALA A 28 -7.225 1.211 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.527 0.144 -5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.651 -1.275 -3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.002 -1.220 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.409 -0.268 -2.261 1.00 0.00 H new ATOM 431 N ASN A 29 -9.969 2.452 -2.851 1.00 0.00 N ATOM 432 CA ASN A 29 -10.957 3.309 -2.208 1.00 0.00 C ATOM 433 C ASN A 29 -11.776 4.055 -3.251 1.00 0.00 C ATOM 434 O ASN A 29 -12.952 3.759 -3.463 1.00 0.00 O ATOM 435 CB ASN A 29 -10.268 4.306 -1.272 1.00 0.00 C ATOM 436 CG ASN A 29 -10.047 3.740 0.117 1.00 0.00 C ATOM 437 OD1 ASN A 29 -10.760 2.837 0.554 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.053 4.273 0.819 1.00 0.00 N ATOM 0 H ASN A 29 -9.010 2.795 -2.789 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.627 2.680 -1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.308 4.597 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.873 5.210 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.855 3.935 1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.488 5.020 0.416 1.00 0.00 H new ATOM 445 N ASP A 30 -11.142 5.017 -3.906 1.00 0.00 N ATOM 446 CA ASP A 30 -11.806 5.801 -4.937 1.00 0.00 C ATOM 447 C ASP A 30 -12.688 4.905 -5.797 1.00 0.00 C ATOM 448 O ASP A 30 -13.776 5.300 -6.217 1.00 0.00 O ATOM 449 CB ASP A 30 -10.771 6.509 -5.809 1.00 0.00 C ATOM 450 CG ASP A 30 -10.240 7.775 -5.167 1.00 0.00 C ATOM 451 OD1 ASP A 30 -9.384 7.667 -4.263 1.00 0.00 O ATOM 452 OD2 ASP A 30 -10.679 8.873 -5.568 1.00 0.00 O ATOM 0 H ASP A 30 -10.168 5.273 -3.742 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.433 6.551 -4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.941 5.830 -6.006 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.219 6.754 -6.772 1.00 0.00 H new ATOM 457 N VAL A 31 -12.209 3.692 -6.045 1.00 0.00 N ATOM 458 CA VAL A 31 -12.946 2.724 -6.845 1.00 0.00 C ATOM 459 C VAL A 31 -14.178 2.238 -6.092 1.00 0.00 C ATOM 460 O VAL A 31 -15.306 2.369 -6.569 1.00 0.00 O ATOM 461 CB VAL A 31 -12.060 1.517 -7.211 1.00 0.00 C ATOM 462 CG1 VAL A 31 -12.902 0.354 -7.711 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.023 1.916 -8.249 1.00 0.00 C ATOM 0 H VAL A 31 -11.310 3.355 -5.702 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.256 3.222 -7.764 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.540 1.191 -6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.252 -0.484 -7.962 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.602 0.050 -6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.457 0.661 -8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.405 1.053 -8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.526 2.272 -9.148 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.393 2.710 -7.847 1.00 0.00 H new ATOM 473 N PHE A 32 -13.950 1.686 -4.909 1.00 0.00 N ATOM 474 CA PHE A 32 -15.036 1.186 -4.076 1.00 0.00 C ATOM 475 C PHE A 32 -16.109 2.260 -3.904 1.00 0.00 C ATOM 476 O PHE A 32 -17.295 1.955 -3.781 1.00 0.00 O ATOM 477 CB PHE A 32 -14.486 0.721 -2.715 1.00 0.00 C ATOM 478 CG PHE A 32 -15.167 1.326 -1.513 1.00 0.00 C ATOM 479 CD1 PHE A 32 -14.862 2.615 -1.105 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.106 0.604 -0.794 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.482 3.172 -0.002 1.00 0.00 C ATOM 482 CE2 PHE A 32 -16.729 1.156 0.310 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.416 2.442 0.706 1.00 0.00 C ATOM 0 H PHE A 32 -13.021 1.573 -4.503 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.497 0.328 -4.566 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.574 -0.364 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.423 0.958 -2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -14.132 3.191 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -16.354 -0.402 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -15.236 4.178 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.459 0.583 0.862 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.901 2.876 1.568 1.00 0.00 H new