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= -13.6! C(o=-14!,f=-23!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.169 K(o=-0.17,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.415 -0.578 1.307 1.00 0.00 N ATOM 198 CA LYS A 13 12.282 -0.017 0.580 1.00 0.00 C ATOM 199 C LYS A 13 11.365 -1.125 0.071 1.00 0.00 C ATOM 200 O LYS A 13 10.160 -0.925 -0.081 1.00 0.00 O ATOM 201 CB LYS A 13 12.766 0.844 -0.590 1.00 0.00 C ATOM 202 CG LYS A 13 13.656 0.099 -1.569 1.00 0.00 C ATOM 203 CD LYS A 13 12.842 -0.605 -2.642 1.00 0.00 C ATOM 204 CE LYS A 13 13.243 -0.147 -4.036 1.00 0.00 C ATOM 205 NZ LYS A 13 13.403 -1.292 -4.974 1.00 0.00 N ATOM 0 HA LYS A 13 11.717 0.613 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.900 1.235 -1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.312 1.702 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.348 0.799 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.258 -0.632 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.982 -1.683 -2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.782 -0.408 -2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.488 0.537 -4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.179 0.409 -3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 13.676 -0.936 -5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.141 -1.932 -4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.503 -1.808 -5.048 1.00 0.00 H new ATOM 219 N ALA A 14 11.943 -2.294 -0.185 1.00 0.00 N ATOM 220 CA ALA A 14 11.174 -3.434 -0.670 1.00 0.00 C ATOM 221 C ALA A 14 10.274 -3.984 0.427 1.00 0.00 C ATOM 222 O ALA A 14 9.083 -4.212 0.214 1.00 0.00 O ATOM 223 CB ALA A 14 12.104 -4.521 -1.190 1.00 0.00 C ATOM 0 H ALA A 14 12.939 -2.477 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 14 10.543 -3.095 -1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.514 -5.364 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.705 -4.125 -2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.761 -4.853 -0.386 1.00 0.00 H new ATOM 229 N VAL A 15 10.852 -4.187 1.604 1.00 0.00 N ATOM 230 CA VAL A 15 10.107 -4.703 2.744 1.00 0.00 C ATOM 231 C VAL A 15 9.076 -3.688 3.220 1.00 0.00 C ATOM 232 O VAL A 15 8.015 -4.054 3.725 1.00 0.00 O ATOM 233 CB VAL A 15 11.047 -5.059 3.913 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.258 -5.281 5.194 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.878 -6.287 3.571 1.00 0.00 C ATOM 0 H VAL A 15 11.837 -4.001 1.794 1.00 0.00 H new ATOM 0 HA VAL A 15 9.598 -5.608 2.414 1.00 0.00 H new ATOM 0 HB VAL A 15 11.724 -4.220 4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.943 -5.531 6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.712 -4.372 5.447 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.553 -6.099 5.050 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.536 -6.525 4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.217 -7.132 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.477 -6.085 2.683 1.00 0.00 H new ATOM 245 N GLY A 16 9.393 -2.409 3.049 1.00 0.00 N ATOM 246 CA GLY A 16 8.481 -1.360 3.458 1.00 0.00 C ATOM 247 C GLY A 16 7.288 -1.249 2.532 1.00 0.00 C ATOM 248 O GLY A 16 6.174 -0.964 2.973 1.00 0.00 O ATOM 0 H GLY A 16 10.265 -2.081 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.135 -1.557 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.011 -0.408 3.481 1.00 0.00 H new ATOM 252 N LYS A 17 7.523 -1.479 1.244 1.00 0.00 N ATOM 253 CA LYS A 17 6.460 -1.408 0.250 1.00 0.00 C ATOM 254 C LYS A 17 5.510 -2.590 0.387 1.00 0.00 C ATOM 255 O LYS A 17 4.299 -2.449 0.220 1.00 0.00 O ATOM 256 CB LYS A 17 7.053 -1.375 -1.160 1.00 0.00 C ATOM 257 CG LYS A 17 6.322 -0.435 -2.103 1.00 0.00 C ATOM 258 CD LYS A 17 6.618 1.020 -1.779 1.00 0.00 C ATOM 259 CE LYS A 17 7.855 1.513 -2.512 1.00 0.00 C ATOM 260 NZ LYS A 17 7.516 2.121 -3.828 1.00 0.00 N ATOM 0 H LYS A 17 8.440 -1.716 0.865 1.00 0.00 H new ATOM 0 HA LYS A 17 5.897 -0.491 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.099 -1.074 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.035 -2.382 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.617 -0.647 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.249 -0.613 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.762 1.636 -2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.761 1.133 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.373 2.248 -1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.543 0.681 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.387 2.444 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.044 1.413 -4.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.880 2.931 -3.683 1.00 0.00 H new ATOM 274 N GLY A 18 6.066 -3.755 0.698 1.00 0.00 N ATOM 275 CA GLY A 18 5.249 -4.942 0.858 1.00 0.00 C ATOM 276 C GLY A 18 4.268 -4.808 2.004 1.00 0.00 C ATOM 277 O GLY A 18 3.088 -5.132 1.865 1.00 0.00 O ATOM 0 H GLY A 18 7.066 -3.898 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.703 -5.133 -0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.893 -5.804 1.031 1.00 0.00 H new ATOM 281 N LEU A 19 4.759 -4.323 3.141 1.00 0.00 N ATOM 282 CA LEU A 19 3.920 -4.141 4.317 1.00 0.00 C ATOM 283 C LEU A 19 2.772 -3.183 4.013 1.00 0.00 C ATOM 284 O LEU A 19 1.637 -3.403 4.438 1.00 0.00 O ATOM 285 CB LEU A 19 4.763 -3.630 5.497 1.00 0.00 C ATOM 286 CG LEU A 19 4.338 -2.283 6.095 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.033 -2.428 6.862 1.00 0.00 C ATOM 288 CD2 LEU A 19 5.431 -1.734 7.000 1.00 0.00 C ATOM 0 H LEU A 19 5.733 -4.050 3.271 1.00 0.00 H new ATOM 0 HA LEU A 19 3.491 -5.104 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.737 -4.380 6.288 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.799 -3.548 5.169 1.00 0.00 H new ATOM 0 HG LEU A 19 4.180 -1.578 5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.747 -1.462 7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.251 -2.778 6.187 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.164 -3.148 7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.113 -0.778 7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.620 -2.438 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.345 -1.593 6.423 1.00 0.00 H new ATOM 300 N ARG A 20 3.074 -2.123 3.272 1.00 0.00 N ATOM 301 CA ARG A 20 2.063 -1.138 2.911 1.00 0.00 C ATOM 302 C ARG A 20 0.991 -1.770 2.036 1.00 0.00 C ATOM 303 O ARG A 20 -0.196 -1.486 2.190 1.00 0.00 O ATOM 304 CB ARG A 20 2.705 0.054 2.193 1.00 0.00 C ATOM 305 CG ARG A 20 2.517 1.388 2.906 1.00 0.00 C ATOM 306 CD ARG A 20 2.400 1.213 4.413 1.00 0.00 C ATOM 307 NE ARG A 20 2.813 2.411 5.140 1.00 0.00 N ATOM 308 CZ ARG A 20 4.081 2.784 5.287 1.00 0.00 C ATOM 309 NH1 ARG A 20 5.054 2.061 4.751 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.376 3.884 5.966 1.00 0.00 N ATOM 0 H ARG A 20 4.007 -1.925 2.911 1.00 0.00 H new ATOM 0 HA ARG A 20 1.594 -0.777 3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.772 -0.137 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.285 0.129 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.359 2.042 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.621 1.880 2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.369 0.971 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.014 0.369 4.728 1.00 0.00 H new ATOM 0 HE ARG A 20 2.088 2.994 5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.831 1.216 4.224 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.026 2.349 4.865 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.630 4.445 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.349 4.169 6.078 1.00 0.00 H new ATOM 324 N ALA A 21 1.408 -2.644 1.130 1.00 0.00 N ATOM 325 CA ALA A 21 0.461 -3.319 0.260 1.00 0.00 C ATOM 326 C ALA A 21 -0.571 -4.052 1.101 1.00 0.00 C ATOM 327 O ALA A 21 -1.751 -4.109 0.756 1.00 0.00 O ATOM 328 CB ALA A 21 1.179 -4.279 -0.675 1.00 0.00 C ATOM 0 H ALA A 21 2.384 -2.899 0.981 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.048 -2.577 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.451 -4.774 -1.318 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.889 -3.726 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.713 -5.027 -0.089 1.00 0.00 H new ATOM 334 N ILE A 22 -0.120 -4.589 2.227 1.00 0.00 N ATOM 335 CA ILE A 22 -1.011 -5.289 3.135 1.00 0.00 C ATOM 336 C ILE A 22 -1.860 -4.281 3.897 1.00 0.00 C ATOM 337 O ILE A 22 -2.927 -4.613 4.414 1.00 0.00 O ATOM 338 CB ILE A 22 -0.234 -6.167 4.135 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.407 -7.357 3.415 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.159 -6.648 5.243 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.249 -8.230 4.320 1.00 0.00 C ATOM 0 H ILE A 22 0.853 -4.552 2.530 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.648 -5.942 2.539 1.00 0.00 H new ATOM 0 HB ILE A 22 0.560 -5.568 4.582 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.378 -7.965 2.965 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.029 -6.986 2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.597 -7.267 5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.573 -5.788 5.770 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.971 -7.233 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.671 -9.052 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.056 -7.637 4.750 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.627 -8.631 5.121 1.00 0.00 H new ATOM 353 N ASN A 23 -1.377 -3.039 3.953 1.00 0.00 N ATOM 354 CA ASN A 23 -2.090 -1.971 4.639 1.00 0.00 C ATOM 355 C ASN A 23 -3.243 -1.468 3.792 1.00 0.00 C ATOM 356 O ASN A 23 -4.395 -1.499 4.214 1.00 0.00 O ATOM 357 CB ASN A 23 -1.130 -0.832 4.978 1.00 0.00 C ATOM 358 CG ASN A 23 -1.143 0.314 3.979 1.00 0.00 C ATOM 359 OD1 ASN A 23 -0.160 0.560 3.282 1.00 0.00 O ATOM 360 ND2 ASN A 23 -2.264 1.023 3.913 1.00 0.00 N ATOM 0 H ASN A 23 -0.494 -2.752 3.530 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.501 -2.366 5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.381 -0.442 5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.118 -1.232 5.042 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.334 1.807 3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.055 0.783 4.510 1.00 0.00 H new ATOM 367 N ILE A 24 -2.927 -1.024 2.586 1.00 0.00 N ATOM 368 CA ILE A 24 -3.951 -0.543 1.682 1.00 0.00 C ATOM 369 C ILE A 24 -4.915 -1.679 1.403 1.00 0.00 C ATOM 370 O ILE A 24 -6.062 -1.465 1.009 1.00 0.00 O ATOM 371 CB ILE A 24 -3.357 0.032 0.367 1.00 0.00 C ATOM 372 CG1 ILE A 24 -3.371 -0.994 -0.775 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.941 0.535 0.605 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.301 -2.053 -0.652 1.00 0.00 C ATOM 0 H ILE A 24 -1.977 -0.988 2.216 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.479 0.285 2.155 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.991 0.865 0.062 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.347 -1.478 -0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.245 -0.471 -1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.536 0.935 -0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.956 1.319 1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.315 -0.289 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.373 -2.742 -1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.319 -1.580 -0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.438 -2.602 0.279 1.00 0.00 H new ATOM 386 N ALA A 25 -4.437 -2.898 1.646 1.00 0.00 N ATOM 387 CA ALA A 25 -5.247 -4.080 1.461 1.00 0.00 C ATOM 388 C ALA A 25 -6.119 -4.299 2.687 1.00 0.00 C ATOM 389 O ALA A 25 -7.199 -4.881 2.600 1.00 0.00 O ATOM 390 CB ALA A 25 -4.374 -5.298 1.199 1.00 0.00 C ATOM 0 H ALA A 25 -3.489 -3.084 1.972 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.887 -3.935 0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.006 -6.176 1.063 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.782 -5.134 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.708 -5.458 2.047 1.00 0.00 H new ATOM 396 N SER A 26 -5.644 -3.814 3.837 1.00 0.00 N ATOM 397 CA SER A 26 -6.395 -3.951 5.079 1.00 0.00 C ATOM 398 C SER A 26 -7.332 -2.763 5.272 1.00 0.00 C ATOM 399 O SER A 26 -8.346 -2.863 5.962 1.00 0.00 O ATOM 400 CB SER A 26 -5.443 -4.073 6.271 1.00 0.00 C ATOM 401 OG SER A 26 -5.265 -5.428 6.645 1.00 0.00 O ATOM 0 H SER A 26 -4.752 -3.328 3.930 1.00 0.00 H new ATOM 0 HA SER A 26 -6.994 -4.860 5.018 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.479 -3.633 6.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.838 -3.508 7.115 1.00 0.00 H new ATOM 0 HG SER A 26 -4.651 -5.479 7.407 1.00 0.00 H new ATOM 407 N THR A 27 -6.988 -1.643 4.646 1.00 0.00 N ATOM 408 CA THR A 27 -7.796 -0.435 4.733 1.00 0.00 C ATOM 409 C THR A 27 -8.882 -0.451 3.665 1.00 0.00 C ATOM 410 O THR A 27 -9.950 0.136 3.839 1.00 0.00 O ATOM 411 CB THR A 27 -6.917 0.806 4.571 1.00 0.00 C ATOM 412 OG1 THR A 27 -6.219 1.086 5.772 1.00 0.00 O ATOM 413 CG2 THR A 27 -7.696 2.046 4.194 1.00 0.00 C ATOM 0 H THR A 27 -6.151 -1.548 4.071 1.00 0.00 H new ATOM 0 HA THR A 27 -8.268 -0.402 5.715 1.00 0.00 H new ATOM 0 HB THR A 27 -6.229 0.568 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.661 1.882 5.648 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.012 2.889 4.095 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.207 1.880 3.246 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.431 2.264 4.969 1.00 0.00 H new ATOM 421 N ALA A 28 -8.601 -1.137 2.561 1.00 0.00 N ATOM 422 CA ALA A 28 -9.553 -1.244 1.466 1.00 0.00 C ATOM 423 C ALA A 28 -10.665 -2.225 1.815 1.00 0.00 C ATOM 424 O ALA A 28 -11.761 -2.161 1.260 1.00 0.00 O ATOM 425 CB ALA A 28 -8.846 -1.677 0.191 1.00 0.00 C ATOM 0 H ALA A 28 -7.720 -1.627 2.403 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.999 -0.263 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.571 -1.753 -0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.085 -0.942 -0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.375 -2.647 0.348 1.00 0.00 H new ATOM 431 N ASN A 29 -10.374 -3.133 2.742 1.00 0.00 N ATOM 432 CA ASN A 29 -11.352 -4.126 3.168 1.00 0.00 C ATOM 433 C ASN A 29 -12.607 -3.452 3.710 1.00 0.00 C ATOM 434 O ASN A 29 -13.657 -3.461 3.066 1.00 0.00 O ATOM 435 CB ASN A 29 -10.745 -5.043 4.230 1.00 0.00 C ATOM 436 CG ASN A 29 -9.782 -6.051 3.633 1.00 0.00 C ATOM 437 OD1 ASN A 29 -9.617 -6.122 2.415 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.140 -6.838 4.489 1.00 0.00 N ATOM 0 H ASN A 29 -9.471 -3.201 3.211 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.632 -4.725 2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.223 -4.440 4.973 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.544 -5.571 4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.480 -7.535 4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.307 -6.745 5.491 1.00 0.00 H new ATOM 445 N ASP A 30 -12.490 -2.866 4.894 1.00 0.00 N ATOM 446 CA ASP A 30 -13.616 -2.183 5.520 1.00 0.00 C ATOM 447 C ASP A 30 -14.373 -1.349 4.493 1.00 0.00 C ATOM 448 O ASP A 30 -15.598 -1.234 4.550 1.00 0.00 O ATOM 449 CB ASP A 30 -13.130 -1.289 6.663 1.00 0.00 C ATOM 450 CG ASP A 30 -13.978 -1.433 7.912 1.00 0.00 C ATOM 451 OD1 ASP A 30 -15.140 -1.875 7.793 1.00 0.00 O ATOM 452 OD2 ASP A 30 -13.480 -1.103 9.008 1.00 0.00 O ATOM 0 H ASP A 30 -11.629 -2.849 5.440 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.291 -2.937 5.925 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.095 -1.537 6.899 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -13.142 -0.249 6.337 1.00 0.00 H new ATOM 457 N VAL A 31 -13.633 -0.771 3.553 1.00 0.00 N ATOM 458 CA VAL A 31 -14.226 0.052 2.507 1.00 0.00 C ATOM 459 C VAL A 31 -15.037 -0.797 1.538 1.00 0.00 C ATOM 460 O VAL A 31 -16.195 -0.498 1.249 1.00 0.00 O ATOM 461 CB VAL A 31 -13.146 0.819 1.721 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.758 1.535 0.527 1.00 0.00 C ATOM 463 CG2 VAL A 31 -12.422 1.802 2.627 1.00 0.00 C ATOM 0 H VAL A 31 -12.618 -0.858 3.495 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.885 0.768 2.998 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.417 0.099 1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.978 2.071 -0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.224 0.805 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.511 2.243 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.663 2.334 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.137 2.517 3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.946 1.261 3.444 1.00 0.00 H new ATOM 473 N PHE A 32 -14.418 -1.859 1.041 1.00 0.00 N ATOM 474 CA PHE A 32 -15.076 -2.760 0.103 1.00 0.00 C ATOM 475 C PHE A 32 -16.465 -3.141 0.603 1.00 0.00 C ATOM 476 O PHE A 32 -17.348 -3.482 -0.184 1.00 0.00 O ATOM 477 CB PHE A 32 -14.233 -4.020 -0.103 1.00 0.00 C ATOM 478 CG PHE A 32 -14.909 -5.059 -0.950 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.774 -4.686 -1.965 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.679 -6.408 -0.732 1.00 0.00 C ATOM 481 CE1 PHE A 32 -16.399 -5.638 -2.747 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.301 -7.365 -1.511 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.162 -6.980 -2.520 1.00 0.00 C ATOM 0 H PHE A 32 -13.459 -2.119 1.272 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.180 -2.241 -0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.287 -3.743 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.996 -4.452 0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.962 -3.638 -2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.006 -6.715 0.055 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.072 -5.334 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.114 -8.413 -1.331 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.649 -7.726 -3.130 1.00 0.00 H new