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= -6.63! C(o=-6.6!,f=-13!) USER MOD Single : A 26 SER OG : rot 88:sc= 0.819 USER MOD Single : A 27 THR OG1 : rot 71:sc= 0.19 USER MOD Single : A 29 ASN : amide:sc= -4.52! C(o=-4.5!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.133 0.087 0.132 1.00 0.00 N ATOM 198 CA LYS A 13 -12.075 -0.916 0.046 1.00 0.00 C ATOM 199 C LYS A 13 -11.103 -0.593 -1.084 1.00 0.00 C ATOM 200 O LYS A 13 -9.918 -0.919 -1.008 1.00 0.00 O ATOM 201 CB LYS A 13 -12.674 -2.310 -0.159 1.00 0.00 C ATOM 202 CG LYS A 13 -13.406 -2.472 -1.480 1.00 0.00 C ATOM 203 CD LYS A 13 -14.389 -3.631 -1.434 1.00 0.00 C ATOM 204 CE LYS A 13 -13.737 -4.898 -0.901 1.00 0.00 C ATOM 205 NZ LYS A 13 -13.889 -6.040 -1.845 1.00 0.00 N ATOM 0 HA LYS A 13 -11.524 -0.902 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.876 -3.050 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.364 -2.523 0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.939 -1.551 -1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.684 -2.638 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.237 -3.365 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.781 -3.816 -2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.678 -4.714 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.182 -5.159 0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.431 -6.884 -1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.900 -6.233 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.442 -5.801 -2.753 1.00 0.00 H new ATOM 219 N ALA A 14 -11.607 0.051 -2.133 1.00 0.00 N ATOM 220 CA ALA A 14 -10.774 0.416 -3.273 1.00 0.00 C ATOM 221 C ALA A 14 -9.809 1.534 -2.906 1.00 0.00 C ATOM 222 O ALA A 14 -8.616 1.462 -3.202 1.00 0.00 O ATOM 223 CB ALA A 14 -11.642 0.827 -4.455 1.00 0.00 C ATOM 0 H ALA A 14 -12.585 0.330 -2.217 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.187 -0.457 -3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.005 1.096 -5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.287 -0.004 -4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.256 1.683 -4.175 1.00 0.00 H new ATOM 229 N VAL A 15 -10.331 2.564 -2.255 1.00 0.00 N ATOM 230 CA VAL A 15 -9.514 3.697 -1.840 1.00 0.00 C ATOM 231 C VAL A 15 -8.613 3.312 -0.674 1.00 0.00 C ATOM 232 O VAL A 15 -7.560 3.915 -0.461 1.00 0.00 O ATOM 233 CB VAL A 15 -10.384 4.898 -1.426 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.510 6.086 -1.056 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.354 5.264 -2.539 1.00 0.00 C ATOM 0 H VAL A 15 -11.316 2.639 -2.003 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.904 3.983 -2.697 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.966 4.618 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.141 6.926 -0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.861 5.815 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.900 6.370 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.960 6.115 -2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.795 5.526 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -12.003 4.414 -2.750 1.00 0.00 H new ATOM 245 N GLY A 16 -9.035 2.300 0.076 1.00 0.00 N ATOM 246 CA GLY A 16 -8.258 1.842 1.211 1.00 0.00 C ATOM 247 C GLY A 16 -7.100 0.959 0.796 1.00 0.00 C ATOM 248 O GLY A 16 -6.079 0.900 1.482 1.00 0.00 O ATOM 0 H GLY A 16 -9.903 1.788 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.877 2.704 1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.906 1.291 1.893 1.00 0.00 H new ATOM 252 N LYS A 17 -7.255 0.272 -0.332 1.00 0.00 N ATOM 253 CA LYS A 17 -6.208 -0.608 -0.835 1.00 0.00 C ATOM 254 C LYS A 17 -5.194 0.179 -1.654 1.00 0.00 C ATOM 255 O LYS A 17 -3.992 -0.080 -1.589 1.00 0.00 O ATOM 256 CB LYS A 17 -6.812 -1.729 -1.683 1.00 0.00 C ATOM 257 CG LYS A 17 -6.540 -3.119 -1.130 1.00 0.00 C ATOM 258 CD LYS A 17 -7.658 -4.088 -1.480 1.00 0.00 C ATOM 259 CE LYS A 17 -7.242 -5.530 -1.236 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.137 -6.494 -1.934 1.00 0.00 N ATOM 0 H LYS A 17 -8.093 0.308 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.697 -1.052 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.889 -1.579 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.412 -1.664 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.596 -3.492 -1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.430 -3.065 -0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.541 -3.857 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.937 -3.961 -2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.217 -5.674 -1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.253 -5.734 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.819 -7.465 -1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.111 -6.375 -1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.107 -6.316 -2.958 1.00 0.00 H new ATOM 274 N GLY A 18 -5.685 1.148 -2.419 1.00 0.00 N ATOM 275 CA GLY A 18 -4.807 1.966 -3.232 1.00 0.00 C ATOM 276 C GLY A 18 -3.871 2.807 -2.388 1.00 0.00 C ATOM 277 O GLY A 18 -2.689 2.939 -2.700 1.00 0.00 O ATOM 0 H GLY A 18 -6.676 1.381 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.223 1.325 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.405 2.618 -3.869 1.00 0.00 H new ATOM 281 N LEU A 19 -4.402 3.372 -1.309 1.00 0.00 N ATOM 282 CA LEU A 19 -3.608 4.199 -0.409 1.00 0.00 C ATOM 283 C LEU A 19 -2.723 3.328 0.474 1.00 0.00 C ATOM 284 O LEU A 19 -1.547 3.627 0.681 1.00 0.00 O ATOM 285 CB LEU A 19 -4.525 5.073 0.452 1.00 0.00 C ATOM 286 CG LEU A 19 -3.898 5.625 1.737 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.532 7.091 1.565 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.853 5.448 2.908 1.00 0.00 C ATOM 0 H LEU A 19 -5.380 3.272 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.967 4.847 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.870 5.912 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.406 4.490 0.720 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.986 5.066 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.088 7.466 2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.816 7.194 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.429 7.665 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.395 5.844 3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.780 5.984 2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.069 4.388 3.044 1.00 0.00 H new ATOM 300 N ARG A 20 -3.297 2.247 0.990 1.00 0.00 N ATOM 301 CA ARG A 20 -2.558 1.331 1.848 1.00 0.00 C ATOM 302 C ARG A 20 -1.415 0.680 1.081 1.00 0.00 C ATOM 303 O ARG A 20 -0.280 0.635 1.555 1.00 0.00 O ATOM 304 CB ARG A 20 -3.489 0.256 2.410 1.00 0.00 C ATOM 305 CG ARG A 20 -2.781 -0.746 3.306 1.00 0.00 C ATOM 306 CD ARG A 20 -1.692 -0.082 4.135 1.00 0.00 C ATOM 307 NE ARG A 20 -2.250 0.745 5.204 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.725 0.842 6.425 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.617 0.182 6.740 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.310 1.608 7.336 1.00 0.00 N ATOM 0 H ARG A 20 -4.269 1.985 0.829 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.141 1.904 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.288 0.737 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.959 -0.276 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.506 -1.219 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.344 -1.536 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.047 -0.847 4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.067 0.534 3.488 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.094 1.281 5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.159 -0.407 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.224 0.264 7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.160 2.121 7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.910 1.684 8.271 1.00 0.00 H new ATOM 324 N ALA A 21 -1.723 0.182 -0.110 1.00 0.00 N ATOM 325 CA ALA A 21 -0.721 -0.462 -0.947 1.00 0.00 C ATOM 326 C ALA A 21 0.377 0.521 -1.324 1.00 0.00 C ATOM 327 O ALA A 21 1.552 0.161 -1.387 1.00 0.00 O ATOM 328 CB ALA A 21 -1.368 -1.054 -2.190 1.00 0.00 C ATOM 0 H ALA A 21 -2.658 0.212 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.266 -1.273 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.605 -1.532 -2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.112 -1.794 -1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.851 -0.261 -2.762 1.00 0.00 H new ATOM 334 N ILE A 22 -0.004 1.772 -1.550 1.00 0.00 N ATOM 335 CA ILE A 22 0.964 2.800 -1.890 1.00 0.00 C ATOM 336 C ILE A 22 1.833 3.096 -0.679 1.00 0.00 C ATOM 337 O ILE A 22 2.931 3.638 -0.802 1.00 0.00 O ATOM 338 CB ILE A 22 0.282 4.098 -2.365 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.295 3.910 -3.768 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.267 5.259 -2.347 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.156 5.067 -4.224 1.00 0.00 C ATOM 0 H ILE A 22 -0.970 2.095 -1.504 1.00 0.00 H new ATOM 0 HA ILE A 22 1.575 2.426 -2.712 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.534 4.330 -1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.524 3.776 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.888 2.995 -3.789 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.766 6.166 -2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.637 5.406 -1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.103 5.037 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.532 4.867 -5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.995 5.188 -3.539 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.562 5.981 -4.235 1.00 0.00 H new ATOM 353 N ASN A 23 1.332 2.718 0.492 1.00 0.00 N ATOM 354 CA ASN A 23 2.057 2.919 1.733 1.00 0.00 C ATOM 355 C ASN A 23 3.150 1.876 1.860 1.00 0.00 C ATOM 356 O ASN A 23 4.338 2.189 1.837 1.00 0.00 O ATOM 357 CB ASN A 23 1.082 2.858 2.918 1.00 0.00 C ATOM 358 CG ASN A 23 1.380 1.756 3.924 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.992 0.603 3.732 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.073 2.108 5.000 1.00 0.00 N ATOM 0 H ASN A 23 0.423 2.269 0.604 1.00 0.00 H new ATOM 0 HA ASN A 23 2.527 3.903 1.733 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.097 3.818 3.434 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.071 2.719 2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.304 1.411 5.708 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.374 3.075 5.119 1.00 0.00 H new ATOM 367 N ILE A 24 2.728 0.630 1.971 1.00 0.00 N ATOM 368 CA ILE A 24 3.655 -0.472 2.074 1.00 0.00 C ATOM 369 C ILE A 24 4.605 -0.424 0.896 1.00 0.00 C ATOM 370 O ILE A 24 5.718 -0.951 0.947 1.00 0.00 O ATOM 371 CB ILE A 24 2.932 -1.837 2.113 1.00 0.00 C ATOM 372 CG1 ILE A 24 1.785 -1.898 1.095 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.409 -2.115 3.514 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.241 -2.193 -0.315 1.00 0.00 C ATOM 0 H ILE A 24 1.745 0.359 1.992 1.00 0.00 H new ATOM 0 HA ILE A 24 4.203 -0.372 3.011 1.00 0.00 H new ATOM 0 HB ILE A 24 3.656 -2.605 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.075 -2.664 1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.252 -0.947 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.902 -3.080 3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.242 -2.133 4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.708 -1.332 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.377 -2.221 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.928 -1.414 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.748 -3.158 -0.339 1.00 0.00 H new ATOM 386 N ALA A 25 4.157 0.240 -0.166 1.00 0.00 N ATOM 387 CA ALA A 25 4.961 0.385 -1.358 1.00 0.00 C ATOM 388 C ALA A 25 5.825 1.635 -1.268 1.00 0.00 C ATOM 389 O ALA A 25 6.874 1.725 -1.905 1.00 0.00 O ATOM 390 CB ALA A 25 4.080 0.427 -2.598 1.00 0.00 C ATOM 0 H ALA A 25 3.240 0.683 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 25 5.618 -0.481 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.705 0.537 -3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.508 -0.498 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.396 1.273 -2.530 1.00 0.00 H new ATOM 396 N SER A 26 5.380 2.597 -0.462 1.00 0.00 N ATOM 397 CA SER A 26 6.123 3.838 -0.281 1.00 0.00 C ATOM 398 C SER A 26 7.213 3.654 0.766 1.00 0.00 C ATOM 399 O SER A 26 8.291 4.241 0.669 1.00 0.00 O ATOM 400 CB SER A 26 5.183 4.973 0.131 1.00 0.00 C ATOM 401 OG SER A 26 4.677 5.653 -1.004 1.00 0.00 O ATOM 0 H SER A 26 4.513 2.540 0.073 1.00 0.00 H new ATOM 0 HA SER A 26 6.589 4.101 -1.231 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.356 4.570 0.716 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.715 5.675 0.772 1.00 0.00 H new ATOM 0 HG SER A 26 3.865 5.204 -1.319 1.00 0.00 H new ATOM 407 N THR A 27 6.925 2.825 1.763 1.00 0.00 N ATOM 408 CA THR A 27 7.879 2.549 2.826 1.00 0.00 C ATOM 409 C THR A 27 8.964 1.603 2.329 1.00 0.00 C ATOM 410 O THR A 27 10.135 1.744 2.681 1.00 0.00 O ATOM 411 CB THR A 27 7.168 1.942 4.037 1.00 0.00 C ATOM 412 OG1 THR A 27 6.029 2.707 4.386 1.00 0.00 O ATOM 413 CG2 THR A 27 8.050 1.846 5.263 1.00 0.00 C ATOM 0 H THR A 27 6.037 2.333 1.856 1.00 0.00 H new ATOM 0 HA THR A 27 8.342 3.489 3.127 1.00 0.00 H new ATOM 0 HB THR A 27 6.888 0.934 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.336 2.592 3.703 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.484 1.407 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.914 1.219 5.042 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.388 2.843 5.547 1.00 0.00 H new ATOM 421 N ALA A 28 8.564 0.641 1.504 1.00 0.00 N ATOM 422 CA ALA A 28 9.501 -0.325 0.952 1.00 0.00 C ATOM 423 C ALA A 28 10.463 0.343 -0.025 1.00 0.00 C ATOM 424 O ALA A 28 11.564 -0.153 -0.262 1.00 0.00 O ATOM 425 CB ALA A 28 8.749 -1.456 0.268 1.00 0.00 C ATOM 0 H ALA A 28 7.598 0.511 1.204 1.00 0.00 H new ATOM 0 HA ALA A 28 10.087 -0.739 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.462 -2.172 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.107 -1.957 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.138 -1.051 -0.539 1.00 0.00 H new ATOM 431 N ASN A 29 10.043 1.474 -0.589 1.00 0.00 N ATOM 432 CA ASN A 29 10.876 2.205 -1.537 1.00 0.00 C ATOM 433 C ASN A 29 11.992 2.948 -0.805 1.00 0.00 C ATOM 434 O ASN A 29 13.175 2.713 -1.052 1.00 0.00 O ATOM 435 CB ASN A 29 10.016 3.170 -2.375 1.00 0.00 C ATOM 436 CG ASN A 29 10.223 4.635 -2.027 1.00 0.00 C ATOM 437 OD1 ASN A 29 11.331 5.161 -2.137 1.00 0.00 O ATOM 438 ND2 ASN A 29 9.155 5.300 -1.604 1.00 0.00 N ATOM 0 H ASN A 29 9.135 1.901 -0.406 1.00 0.00 H new ATOM 0 HA ASN A 29 11.341 1.493 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.243 3.021 -3.431 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.965 2.918 -2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.234 6.286 -1.355 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.256 4.825 -1.528 1.00 0.00 H new ATOM 445 N ASP A 30 11.604 3.837 0.101 1.00 0.00 N ATOM 446 CA ASP A 30 12.567 4.607 0.878 1.00 0.00 C ATOM 447 C ASP A 30 13.461 3.672 1.682 1.00 0.00 C ATOM 448 O ASP A 30 14.659 3.914 1.834 1.00 0.00 O ATOM 449 CB ASP A 30 11.845 5.578 1.813 1.00 0.00 C ATOM 450 CG ASP A 30 12.749 6.693 2.302 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.836 6.877 1.715 1.00 0.00 O ATOM 452 OD2 ASP A 30 12.370 7.383 3.272 1.00 0.00 O ATOM 0 H ASP A 30 10.628 4.043 0.316 1.00 0.00 H new ATOM 0 HA ASP A 30 13.186 5.183 0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.990 6.010 1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.454 5.029 2.670 1.00 0.00 H new ATOM 457 N VAL A 31 12.867 2.596 2.184 1.00 0.00 N ATOM 458 CA VAL A 31 13.601 1.607 2.960 1.00 0.00 C ATOM 459 C VAL A 31 14.510 0.790 2.055 1.00 0.00 C ATOM 460 O VAL A 31 15.679 0.563 2.364 1.00 0.00 O ATOM 461 CB VAL A 31 12.646 0.655 3.701 1.00 0.00 C ATOM 462 CG1 VAL A 31 13.426 -0.433 4.420 1.00 0.00 C ATOM 463 CG2 VAL A 31 11.770 1.427 4.674 1.00 0.00 C ATOM 0 H VAL A 31 11.876 2.387 2.066 1.00 0.00 H new ATOM 0 HA VAL A 31 14.199 2.148 3.694 1.00 0.00 H new ATOM 0 HB VAL A 31 11.998 0.177 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.733 -1.096 4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.003 -1.007 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.102 0.022 5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.102 0.737 5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.399 1.936 5.405 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.181 2.163 4.128 1.00 0.00 H new ATOM 473 N PHE A 32 13.957 0.355 0.929 1.00 0.00 N ATOM 474 CA PHE A 32 14.707 -0.435 -0.038 1.00 0.00 C ATOM 475 C PHE A 32 16.018 0.255 -0.394 1.00 0.00 C ATOM 476 O PHE A 32 17.015 -0.401 -0.699 1.00 0.00 O ATOM 477 CB PHE A 32 13.875 -0.659 -1.301 1.00 0.00 C ATOM 478 CG PHE A 32 14.677 -1.172 -2.461 1.00 0.00 C ATOM 479 CD1 PHE A 32 14.952 -2.524 -2.583 1.00 0.00 C ATOM 480 CD2 PHE A 32 15.157 -0.304 -3.428 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.691 -3.002 -3.648 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.897 -0.775 -4.495 1.00 0.00 C ATOM 483 CZ PHE A 32 16.164 -2.126 -4.605 1.00 0.00 C ATOM 0 H PHE A 32 12.989 0.537 0.663 1.00 0.00 H new ATOM 0 HA PHE A 32 14.933 -1.401 0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.076 -1.367 -1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.399 0.280 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.584 -3.213 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.950 0.753 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.898 -4.059 -3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.266 -0.088 -5.242 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.742 -2.497 -5.439 1.00 0.00 H new