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= -11.5! C(o=-12!,f=-14!) USER MOD Single : A 26 SER OG : rot 82:sc= 0.456 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2! C(o=-2!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.060 -1.834 0.073 1.00 0.00 N ATOM 198 CA LYS A 13 -12.087 -2.877 -0.226 1.00 0.00 C ATOM 199 C LYS A 13 -10.922 -2.314 -1.031 1.00 0.00 C ATOM 200 O LYS A 13 -9.777 -2.733 -0.861 1.00 0.00 O ATOM 201 CB LYS A 13 -12.748 -4.022 -0.997 1.00 0.00 C ATOM 202 CG LYS A 13 -14.194 -4.268 -0.602 1.00 0.00 C ATOM 203 CD LYS A 13 -14.472 -5.747 -0.390 1.00 0.00 C ATOM 204 CE LYS A 13 -15.952 -6.007 -0.158 1.00 0.00 C ATOM 205 NZ LYS A 13 -16.687 -6.207 -1.437 1.00 0.00 N ATOM 0 HA LYS A 13 -11.704 -3.262 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.704 -3.803 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.176 -4.935 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.420 -3.720 0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.855 -3.880 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.134 -6.310 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.900 -6.107 0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.071 -6.889 0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.388 -5.167 0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.692 -6.381 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.595 -5.356 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.288 -7.024 -1.942 1.00 0.00 H new ATOM 219 N ALA A 14 -11.219 -1.358 -1.906 1.00 0.00 N ATOM 220 CA ALA A 14 -10.190 -0.737 -2.731 1.00 0.00 C ATOM 221 C ALA A 14 -9.311 0.184 -1.895 1.00 0.00 C ATOM 222 O ALA A 14 -8.115 0.322 -2.152 1.00 0.00 O ATOM 223 CB ALA A 14 -10.824 0.030 -3.882 1.00 0.00 C ATOM 0 H ALA A 14 -12.161 -0.998 -2.061 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.561 -1.525 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.042 0.488 -4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.407 -0.655 -4.498 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.477 0.807 -3.485 1.00 0.00 H new ATOM 229 N VAL A 15 -9.913 0.807 -0.887 1.00 0.00 N ATOM 230 CA VAL A 15 -9.187 1.710 -0.005 1.00 0.00 C ATOM 231 C VAL A 15 -8.362 0.927 1.008 1.00 0.00 C ATOM 232 O VAL A 15 -7.284 1.359 1.416 1.00 0.00 O ATOM 233 CB VAL A 15 -10.145 2.654 0.745 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.367 3.618 1.626 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.024 3.410 -0.240 1.00 0.00 C ATOM 0 H VAL A 15 -10.902 0.702 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.524 2.307 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.789 2.054 1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.062 4.276 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.784 3.055 2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.696 4.215 1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.695 4.073 0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.397 3.999 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.610 2.700 -0.824 1.00 0.00 H new ATOM 245 N GLY A 16 -8.875 -0.233 1.404 1.00 0.00 N ATOM 246 CA GLY A 16 -8.171 -1.067 2.359 1.00 0.00 C ATOM 247 C GLY A 16 -7.023 -1.820 1.719 1.00 0.00 C ATOM 248 O GLY A 16 -6.004 -2.077 2.360 1.00 0.00 O ATOM 0 H GLY A 16 -9.766 -0.610 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.790 -0.446 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.868 -1.778 2.802 1.00 0.00 H new ATOM 252 N LYS A 17 -7.188 -2.169 0.446 1.00 0.00 N ATOM 253 CA LYS A 17 -6.157 -2.891 -0.287 1.00 0.00 C ATOM 254 C LYS A 17 -5.154 -1.921 -0.899 1.00 0.00 C ATOM 255 O LYS A 17 -3.963 -2.218 -0.987 1.00 0.00 O ATOM 256 CB LYS A 17 -6.788 -3.757 -1.379 1.00 0.00 C ATOM 257 CG LYS A 17 -5.803 -4.210 -2.444 1.00 0.00 C ATOM 258 CD LYS A 17 -5.504 -3.098 -3.436 1.00 0.00 C ATOM 259 CE LYS A 17 -5.469 -3.619 -4.864 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.462 -2.929 -5.733 1.00 0.00 N ATOM 0 H LYS A 17 -8.026 -1.963 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.629 -3.538 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.241 -4.635 -0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.593 -3.197 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.877 -4.535 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.209 -5.072 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.262 -2.319 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.546 -2.639 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.469 -3.482 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.669 -4.690 -4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.406 -3.314 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.419 -3.081 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.256 -1.910 -5.754 1.00 0.00 H new ATOM 274 N GLY A 18 -5.641 -0.755 -1.310 1.00 0.00 N ATOM 275 CA GLY A 18 -4.766 0.242 -1.894 1.00 0.00 C ATOM 276 C GLY A 18 -3.827 0.834 -0.864 1.00 0.00 C ATOM 277 O GLY A 18 -2.631 0.991 -1.116 1.00 0.00 O ATOM 0 H GLY A 18 -6.622 -0.484 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.186 -0.209 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.365 1.036 -2.340 1.00 0.00 H new ATOM 281 N LEU A 19 -4.372 1.151 0.305 1.00 0.00 N ATOM 282 CA LEU A 19 -3.581 1.717 1.389 1.00 0.00 C ATOM 283 C LEU A 19 -2.638 0.666 1.961 1.00 0.00 C ATOM 284 O LEU A 19 -1.475 0.950 2.252 1.00 0.00 O ATOM 285 CB LEU A 19 -4.497 2.260 2.489 1.00 0.00 C ATOM 286 CG LEU A 19 -3.894 2.265 3.895 1.00 0.00 C ATOM 287 CD1 LEU A 19 -2.539 2.955 3.890 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.839 2.944 4.876 1.00 0.00 C ATOM 0 H LEU A 19 -5.360 1.025 0.526 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.987 2.540 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.784 3.279 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.411 1.666 2.505 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.751 1.233 4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.124 2.950 4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.864 2.426 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.656 3.984 3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.395 2.939 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.013 3.973 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.787 2.407 4.899 1.00 0.00 H new ATOM 300 N ARG A 20 -3.145 -0.554 2.110 1.00 0.00 N ATOM 301 CA ARG A 20 -2.343 -1.648 2.638 1.00 0.00 C ATOM 302 C ARG A 20 -1.087 -1.835 1.798 1.00 0.00 C ATOM 303 O ARG A 20 -0.008 -2.116 2.323 1.00 0.00 O ATOM 304 CB ARG A 20 -3.153 -2.945 2.670 1.00 0.00 C ATOM 305 CG ARG A 20 -2.411 -4.104 3.316 1.00 0.00 C ATOM 306 CD ARG A 20 -1.554 -3.634 4.480 1.00 0.00 C ATOM 307 NE ARG A 20 -2.364 -3.229 5.626 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.870 -3.021 6.842 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.573 -3.179 7.069 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.673 -2.653 7.831 1.00 0.00 N ATOM 0 H ARG A 20 -4.104 -0.808 1.873 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.051 -1.398 3.658 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.082 -2.771 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.425 -3.220 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.128 -4.847 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.781 -4.594 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.877 -4.435 4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.935 -2.796 4.159 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.366 -3.098 5.485 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.047 -3.461 6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.195 -3.019 8.003 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.671 -2.529 7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.293 -2.494 8.764 1.00 0.00 H new ATOM 324 N ALA A 21 -1.230 -1.666 0.488 1.00 0.00 N ATOM 325 CA ALA A 21 -0.102 -1.804 -0.421 1.00 0.00 C ATOM 326 C ALA A 21 0.929 -0.724 -0.146 1.00 0.00 C ATOM 327 O ALA A 21 2.129 -0.994 -0.091 1.00 0.00 O ATOM 328 CB ALA A 21 -0.569 -1.747 -1.867 1.00 0.00 C ATOM 0 H ALA A 21 -2.114 -1.434 0.035 1.00 0.00 H new ATOM 0 HA ALA A 21 0.362 -2.776 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.289 -1.852 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.274 -2.557 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.058 -0.791 -2.054 1.00 0.00 H new ATOM 334 N ILE A 22 0.451 0.497 0.057 1.00 0.00 N ATOM 335 CA ILE A 22 1.332 1.609 0.363 1.00 0.00 C ATOM 336 C ILE A 22 1.978 1.385 1.726 1.00 0.00 C ATOM 337 O ILE A 22 2.919 2.081 2.104 1.00 0.00 O ATOM 338 CB ILE A 22 0.568 2.954 0.351 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.359 3.436 -1.088 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.309 4.010 1.161 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.187 2.314 -2.090 1.00 0.00 C ATOM 0 H ILE A 22 -0.539 0.739 0.015 1.00 0.00 H new ATOM 0 HA ILE A 22 2.103 1.659 -0.406 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.406 2.794 0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.521 4.079 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.212 4.047 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.751 4.946 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.408 3.674 2.193 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.300 4.167 0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.044 2.734 -3.086 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.076 1.684 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.683 1.716 -1.820 1.00 0.00 H new ATOM 353 N ASN A 23 1.459 0.398 2.458 1.00 0.00 N ATOM 354 CA ASN A 23 1.976 0.064 3.775 1.00 0.00 C ATOM 355 C ASN A 23 3.296 -0.680 3.660 1.00 0.00 C ATOM 356 O ASN A 23 4.340 -0.187 4.089 1.00 0.00 O ATOM 357 CB ASN A 23 0.938 -0.765 4.543 1.00 0.00 C ATOM 358 CG ASN A 23 1.375 -2.186 4.866 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.112 -3.117 4.105 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.043 -2.356 6.000 1.00 0.00 N ATOM 0 H ASN A 23 0.678 -0.183 2.154 1.00 0.00 H new ATOM 0 HA ASN A 23 2.164 0.984 4.328 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.700 -0.252 5.475 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.020 -0.806 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.360 -3.287 6.270 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.239 -1.556 6.601 1.00 0.00 H new ATOM 367 N ILE A 24 3.246 -1.861 3.062 1.00 0.00 N ATOM 368 CA ILE A 24 4.444 -2.652 2.880 1.00 0.00 C ATOM 369 C ILE A 24 5.433 -1.851 2.064 1.00 0.00 C ATOM 370 O ILE A 24 6.646 -2.044 2.154 1.00 0.00 O ATOM 371 CB ILE A 24 4.160 -3.992 2.179 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.564 -3.755 0.786 1.00 0.00 C ATOM 373 CG2 ILE A 24 3.247 -4.859 3.035 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.068 -3.969 0.708 1.00 0.00 C ATOM 0 H ILE A 24 2.393 -2.287 2.698 1.00 0.00 H new ATOM 0 HA ILE A 24 4.850 -2.885 3.865 1.00 0.00 H new ATOM 0 HB ILE A 24 5.101 -4.526 2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.791 -2.735 0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.053 -4.422 0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.057 -5.803 2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.726 -5.056 3.994 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.303 -4.340 3.201 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.726 -3.781 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.832 -4.996 0.986 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.566 -3.284 1.391 1.00 0.00 H new ATOM 386 N ALA A 25 4.893 -0.921 1.284 1.00 0.00 N ATOM 387 CA ALA A 25 5.708 -0.053 0.467 1.00 0.00 C ATOM 388 C ALA A 25 6.207 1.115 1.305 1.00 0.00 C ATOM 389 O ALA A 25 7.225 1.733 0.990 1.00 0.00 O ATOM 390 CB ALA A 25 4.924 0.447 -0.736 1.00 0.00 C ATOM 0 H ALA A 25 3.890 -0.755 1.206 1.00 0.00 H new ATOM 0 HA ALA A 25 6.564 -0.617 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.557 1.099 -1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.601 -0.402 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.050 1.003 -0.396 1.00 0.00 H new ATOM 396 N SER A 26 5.480 1.407 2.383 1.00 0.00 N ATOM 397 CA SER A 26 5.846 2.497 3.279 1.00 0.00 C ATOM 398 C SER A 26 7.046 2.106 4.136 1.00 0.00 C ATOM 399 O SER A 26 7.934 2.920 4.389 1.00 0.00 O ATOM 400 CB SER A 26 4.664 2.872 4.176 1.00 0.00 C ATOM 401 OG SER A 26 4.032 4.056 3.719 1.00 0.00 O ATOM 0 H SER A 26 4.636 0.903 2.655 1.00 0.00 H new ATOM 0 HA SER A 26 6.116 3.361 2.672 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.943 2.055 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.011 3.013 5.200 1.00 0.00 H new ATOM 0 HG SER A 26 3.412 3.836 2.993 1.00 0.00 H new ATOM 407 N THR A 27 7.067 0.851 4.576 1.00 0.00 N ATOM 408 CA THR A 27 8.159 0.348 5.400 1.00 0.00 C ATOM 409 C THR A 27 9.397 0.084 4.550 1.00 0.00 C ATOM 410 O THR A 27 10.526 0.278 5.000 1.00 0.00 O ATOM 411 CB THR A 27 7.739 -0.933 6.123 1.00 0.00 C ATOM 412 OG1 THR A 27 6.511 -0.745 6.804 1.00 0.00 O ATOM 413 CG2 THR A 27 8.758 -1.410 7.135 1.00 0.00 C ATOM 0 H THR A 27 6.340 0.165 4.375 1.00 0.00 H new ATOM 0 HA THR A 27 8.401 1.108 6.143 1.00 0.00 H new ATOM 0 HB THR A 27 7.645 -1.688 5.343 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.259 -1.576 7.259 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.398 -2.322 7.611 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.704 -1.612 6.632 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.907 -0.640 7.892 1.00 0.00 H new ATOM 421 N ALA A 28 9.175 -0.354 3.315 1.00 0.00 N ATOM 422 CA ALA A 28 10.270 -0.638 2.397 1.00 0.00 C ATOM 423 C ALA A 28 10.804 0.649 1.779 1.00 0.00 C ATOM 424 O ALA A 28 11.917 0.684 1.255 1.00 0.00 O ATOM 425 CB ALA A 28 9.815 -1.601 1.310 1.00 0.00 C ATOM 0 H ALA A 28 8.246 -0.520 2.928 1.00 0.00 H new ATOM 0 HA ALA A 28 11.077 -1.106 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.645 -1.803 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.483 -2.534 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.991 -1.157 0.752 1.00 0.00 H new ATOM 431 N ASN A 29 10.002 1.706 1.849 1.00 0.00 N ATOM 432 CA ASN A 29 10.390 2.999 1.304 1.00 0.00 C ATOM 433 C ASN A 29 11.515 3.610 2.136 1.00 0.00 C ATOM 434 O ASN A 29 12.640 3.766 1.661 1.00 0.00 O ATOM 435 CB ASN A 29 9.165 3.929 1.243 1.00 0.00 C ATOM 436 CG ASN A 29 9.423 5.321 1.794 1.00 0.00 C ATOM 437 OD1 ASN A 29 10.438 5.946 1.488 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.499 5.810 2.613 1.00 0.00 N ATOM 0 H ASN A 29 9.077 1.691 2.279 1.00 0.00 H new ATOM 0 HA ASN A 29 10.765 2.865 0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.836 4.014 0.207 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.347 3.474 1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.615 6.740 3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.673 5.256 2.839 1.00 0.00 H new ATOM 445 N ASP A 30 11.201 3.948 3.380 1.00 0.00 N ATOM 446 CA ASP A 30 12.185 4.534 4.283 1.00 0.00 C ATOM 447 C ASP A 30 13.476 3.725 4.261 1.00 0.00 C ATOM 448 O ASP A 30 14.574 4.283 4.254 1.00 0.00 O ATOM 449 CB ASP A 30 11.630 4.598 5.707 1.00 0.00 C ATOM 450 CG ASP A 30 12.702 4.916 6.731 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.214 6.055 6.720 1.00 0.00 O ATOM 452 OD2 ASP A 30 13.027 4.027 7.546 1.00 0.00 O ATOM 0 H ASP A 30 10.274 3.827 3.787 1.00 0.00 H new ATOM 0 HA ASP A 30 12.401 5.547 3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.848 5.356 5.756 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.165 3.644 5.956 1.00 0.00 H new ATOM 457 N VAL A 31 13.332 2.406 4.242 1.00 0.00 N ATOM 458 CA VAL A 31 14.479 1.507 4.211 1.00 0.00 C ATOM 459 C VAL A 31 15.282 1.699 2.934 1.00 0.00 C ATOM 460 O VAL A 31 16.503 1.853 2.966 1.00 0.00 O ATOM 461 CB VAL A 31 14.034 0.036 4.300 1.00 0.00 C ATOM 462 CG1 VAL A 31 15.199 -0.897 4.007 1.00 0.00 C ATOM 463 CG2 VAL A 31 13.433 -0.258 5.663 1.00 0.00 C ATOM 0 H VAL A 31 12.428 1.933 4.248 1.00 0.00 H new ATOM 0 HA VAL A 31 15.100 1.748 5.074 1.00 0.00 H new ATOM 0 HB VAL A 31 13.266 -0.137 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.863 -1.932 4.075 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.576 -0.704 3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.994 -0.725 4.733 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.124 -1.302 5.707 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.176 -0.066 6.437 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.567 0.383 5.825 1.00 0.00 H new ATOM 473 N PHE A 32 14.580 1.685 1.811 1.00 0.00 N ATOM 474 CA PHE A 32 15.209 1.854 0.506 1.00 0.00 C ATOM 475 C PHE A 32 15.927 3.197 0.411 1.00 0.00 C ATOM 476 O PHE A 32 16.715 3.424 -0.507 1.00 0.00 O ATOM 477 CB PHE A 32 14.159 1.746 -0.602 1.00 0.00 C ATOM 478 CG PHE A 32 14.603 2.334 -1.911 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.367 1.590 -2.795 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.258 3.631 -2.255 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.777 2.128 -4.000 1.00 0.00 C ATOM 482 CE2 PHE A 32 14.665 4.174 -3.459 1.00 0.00 C ATOM 483 CZ PHE A 32 15.426 3.422 -4.333 1.00 0.00 C ATOM 0 H PHE A 32 13.569 1.558 1.776 1.00 0.00 H new ATOM 0 HA PHE A 32 15.948 1.062 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.908 0.696 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.248 2.249 -0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.645 0.578 -2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.665 4.224 -1.575 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.372 1.537 -4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.388 5.186 -3.716 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.746 3.845 -5.274 1.00 0.00 H new