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= -6.51! C(o=-6.5!,f=-11!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 74:sc= 0.00196 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.979 0.332 -3.543 1.00 0.00 N ATOM 198 CA LYS A 13 12.895 -0.644 -3.524 1.00 0.00 C ATOM 199 C LYS A 13 11.890 -0.311 -2.427 1.00 0.00 C ATOM 200 O LYS A 13 10.704 -0.618 -2.544 1.00 0.00 O ATOM 201 CB LYS A 13 13.445 -2.059 -3.314 1.00 0.00 C ATOM 202 CG LYS A 13 14.951 -2.163 -3.487 1.00 0.00 C ATOM 203 CD LYS A 13 15.408 -3.611 -3.532 1.00 0.00 C ATOM 204 CE LYS A 13 16.510 -3.817 -4.559 1.00 0.00 C ATOM 205 NZ LYS A 13 17.370 -4.985 -4.224 1.00 0.00 N ATOM 0 HA LYS A 13 12.389 -0.603 -4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.179 -2.397 -2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.960 -2.735 -4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.248 -1.658 -4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.449 -1.649 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.766 -3.911 -2.547 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.561 -4.253 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.066 -3.964 -5.544 1.00 0.00 H new ATOM 0 HE3 LYS A 13 17.124 -2.919 -4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 18.109 -5.091 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.814 -4.834 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.789 -5.847 -4.193 1.00 0.00 H new ATOM 219 N ALA A 14 12.373 0.319 -1.361 1.00 0.00 N ATOM 220 CA ALA A 14 11.516 0.694 -0.244 1.00 0.00 C ATOM 221 C ALA A 14 10.652 1.898 -0.595 1.00 0.00 C ATOM 222 O ALA A 14 9.518 2.014 -0.133 1.00 0.00 O ATOM 223 CB ALA A 14 12.356 0.984 0.990 1.00 0.00 C ATOM 0 H ALA A 14 13.353 0.580 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 14 10.853 -0.144 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.703 1.263 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.924 0.094 1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.043 1.803 0.778 1.00 0.00 H new ATOM 229 N VAL A 15 11.191 2.790 -1.418 1.00 0.00 N ATOM 230 CA VAL A 15 10.458 3.979 -1.832 1.00 0.00 C ATOM 231 C VAL A 15 9.376 3.614 -2.839 1.00 0.00 C ATOM 232 O VAL A 15 8.258 4.128 -2.782 1.00 0.00 O ATOM 233 CB VAL A 15 11.395 5.038 -2.448 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.592 6.127 -3.145 1.00 0.00 C ATOM 235 CG2 VAL A 15 12.300 5.636 -1.382 1.00 0.00 C ATOM 0 H VAL A 15 12.129 2.713 -1.810 1.00 0.00 H new ATOM 0 HA VAL A 15 9.998 4.403 -0.939 1.00 0.00 H new ATOM 0 HB VAL A 15 12.022 4.548 -3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.272 6.864 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.991 5.684 -3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.937 6.614 -2.423 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.954 6.381 -1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.691 6.109 -0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.905 4.848 -0.934 1.00 0.00 H new ATOM 245 N GLY A 16 9.713 2.712 -3.753 1.00 0.00 N ATOM 246 CA GLY A 16 8.759 2.279 -4.755 1.00 0.00 C ATOM 247 C GLY A 16 7.625 1.474 -4.152 1.00 0.00 C ATOM 248 O GLY A 16 6.475 1.597 -4.573 1.00 0.00 O ATOM 0 H GLY A 16 10.631 2.273 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.352 3.150 -5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.271 1.677 -5.506 1.00 0.00 H new ATOM 252 N LYS A 17 7.950 0.652 -3.158 1.00 0.00 N ATOM 253 CA LYS A 17 6.947 -0.171 -2.493 1.00 0.00 C ATOM 254 C LYS A 17 6.221 0.629 -1.421 1.00 0.00 C ATOM 255 O LYS A 17 5.011 0.492 -1.241 1.00 0.00 O ATOM 256 CB LYS A 17 7.595 -1.409 -1.874 1.00 0.00 C ATOM 257 CG LYS A 17 7.175 -2.710 -2.538 1.00 0.00 C ATOM 258 CD LYS A 17 7.372 -2.654 -4.044 1.00 0.00 C ATOM 259 CE LYS A 17 6.043 -2.608 -4.779 1.00 0.00 C ATOM 260 NZ LYS A 17 5.452 -3.965 -4.947 1.00 0.00 N ATOM 0 H LYS A 17 8.897 0.539 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 17 6.221 -0.491 -3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.679 -1.312 -1.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.340 -1.452 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.755 -3.535 -2.124 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.128 -2.913 -2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.962 -1.775 -4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.939 -3.526 -4.370 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.346 -1.975 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.186 -2.151 -5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.547 -3.889 -5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.105 -4.563 -5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.292 -4.392 -4.012 1.00 0.00 H new ATOM 274 N GLY A 18 6.966 1.473 -0.717 1.00 0.00 N ATOM 275 CA GLY A 18 6.373 2.291 0.321 1.00 0.00 C ATOM 276 C GLY A 18 5.276 3.180 -0.225 1.00 0.00 C ATOM 277 O GLY A 18 4.258 3.404 0.430 1.00 0.00 O ATOM 0 H GLY A 18 7.969 1.605 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.966 1.649 1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.144 2.907 0.784 1.00 0.00 H new ATOM 281 N LEU A 19 5.485 3.679 -1.439 1.00 0.00 N ATOM 282 CA LEU A 19 4.511 4.542 -2.091 1.00 0.00 C ATOM 283 C LEU A 19 3.296 3.740 -2.530 1.00 0.00 C ATOM 284 O LEU A 19 2.162 4.038 -2.145 1.00 0.00 O ATOM 285 CB LEU A 19 5.145 5.233 -3.303 1.00 0.00 C ATOM 286 CG LEU A 19 4.229 6.197 -4.064 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.081 5.448 -4.722 1.00 0.00 C ATOM 288 CD2 LEU A 19 3.704 7.277 -3.131 1.00 0.00 C ATOM 0 H LEU A 19 6.323 3.499 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 19 4.190 5.300 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.024 5.783 -2.967 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.493 4.467 -3.996 1.00 0.00 H new ATOM 0 HG LEU A 19 4.813 6.675 -4.851 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.445 6.154 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.479 4.716 -5.424 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.495 4.937 -3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.055 7.954 -3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.139 6.815 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.541 7.837 -2.715 1.00 0.00 H new ATOM 300 N ARG A 20 3.539 2.724 -3.346 1.00 0.00 N ATOM 301 CA ARG A 20 2.464 1.885 -3.846 1.00 0.00 C ATOM 302 C ARG A 20 1.713 1.223 -2.699 1.00 0.00 C ATOM 303 O ARG A 20 0.539 0.878 -2.830 1.00 0.00 O ATOM 304 CB ARG A 20 3.003 0.820 -4.804 1.00 0.00 C ATOM 305 CG ARG A 20 1.927 0.181 -5.671 1.00 0.00 C ATOM 306 CD ARG A 20 0.795 1.155 -5.965 1.00 0.00 C ATOM 307 NE ARG A 20 1.249 2.293 -6.761 1.00 0.00 N ATOM 308 CZ ARG A 20 1.315 2.281 -8.088 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.963 1.193 -8.760 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.736 3.353 -8.743 1.00 0.00 N ATOM 0 H ARG A 20 4.469 2.463 -3.674 1.00 0.00 H new ATOM 0 HA ARG A 20 1.771 2.525 -4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.757 1.271 -5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.502 0.042 -4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.368 -0.159 -6.608 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.529 -0.700 -5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.002 0.635 -6.496 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.372 1.514 -5.027 1.00 0.00 H new ATOM 0 HE ARG A 20 1.530 3.143 -6.272 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.642 0.365 -8.258 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.014 1.184 -9.779 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.010 4.190 -8.229 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.786 3.341 -9.762 1.00 0.00 H new ATOM 324 N ALA A 21 2.394 1.051 -1.570 1.00 0.00 N ATOM 325 CA ALA A 21 1.779 0.437 -0.404 1.00 0.00 C ATOM 326 C ALA A 21 0.819 1.409 0.264 1.00 0.00 C ATOM 327 O ALA A 21 -0.208 1.009 0.810 1.00 0.00 O ATOM 328 CB ALA A 21 2.841 -0.036 0.578 1.00 0.00 C ATOM 0 H ALA A 21 3.367 1.328 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 21 1.211 -0.434 -0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.359 -0.492 1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.485 -0.769 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.441 0.814 0.903 1.00 0.00 H new ATOM 334 N ILE A 22 1.144 2.693 0.199 1.00 0.00 N ATOM 335 CA ILE A 22 0.283 3.710 0.776 1.00 0.00 C ATOM 336 C ILE A 22 -0.979 3.838 -0.062 1.00 0.00 C ATOM 337 O ILE A 22 -2.011 4.317 0.409 1.00 0.00 O ATOM 338 CB ILE A 22 0.988 5.079 0.855 1.00 0.00 C ATOM 339 CG1 ILE A 22 2.102 5.046 1.904 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.018 6.175 1.176 1.00 0.00 C ATOM 341 CD1 ILE A 22 3.229 6.016 1.621 1.00 0.00 C ATOM 0 H ILE A 22 1.990 3.051 -0.244 1.00 0.00 H new ATOM 0 HA ILE A 22 0.034 3.402 1.792 1.00 0.00 H new ATOM 0 HB ILE A 22 1.436 5.296 -0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.676 5.272 2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.508 4.036 1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.495 7.135 1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.778 6.211 0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.492 5.964 2.134 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.982 5.938 2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.681 5.777 0.658 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.836 7.032 1.595 1.00 0.00 H new ATOM 353 N ASN A 23 -0.882 3.393 -1.313 1.00 0.00 N ATOM 354 CA ASN A 23 -2.007 3.439 -2.234 1.00 0.00 C ATOM 355 C ASN A 23 -3.047 2.400 -1.854 1.00 0.00 C ATOM 356 O ASN A 23 -4.167 2.734 -1.476 1.00 0.00 O ATOM 357 CB ASN A 23 -1.508 3.214 -3.665 1.00 0.00 C ATOM 358 CG ASN A 23 -2.121 2.013 -4.368 1.00 0.00 C ATOM 359 OD1 ASN A 23 -1.518 0.943 -4.437 1.00 0.00 O ATOM 360 ND2 ASN A 23 -3.330 2.188 -4.891 1.00 0.00 N ATOM 0 H ASN A 23 -0.031 2.996 -1.710 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.478 4.420 -2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.716 4.108 -4.253 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.425 3.092 -3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.794 1.418 -5.373 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.794 3.093 -4.811 1.00 0.00 H new ATOM 367 N ILE A 24 -2.661 1.136 -1.950 1.00 0.00 N ATOM 368 CA ILE A 24 -3.560 0.054 -1.607 1.00 0.00 C ATOM 369 C ILE A 24 -4.063 0.268 -0.195 1.00 0.00 C ATOM 370 O ILE A 24 -5.115 -0.241 0.194 1.00 0.00 O ATOM 371 CB ILE A 24 -2.895 -1.342 -1.756 1.00 0.00 C ATOM 372 CG1 ILE A 24 -2.251 -1.826 -0.449 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.858 -1.316 -2.870 1.00 0.00 C ATOM 374 CD1 ILE A 24 -0.887 -1.231 -0.192 1.00 0.00 C ATOM 0 H ILE A 24 -1.736 0.840 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.396 0.066 -2.306 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.686 -2.048 -2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.909 -1.579 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.165 -2.912 -0.476 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.400 -2.301 -2.964 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.341 -1.050 -3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.090 -0.579 -2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.493 -1.617 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.214 -1.500 -1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.969 -0.146 -0.132 1.00 0.00 H new ATOM 386 N ALA A 25 -3.303 1.053 0.564 1.00 0.00 N ATOM 387 CA ALA A 25 -3.667 1.365 1.923 1.00 0.00 C ATOM 388 C ALA A 25 -4.634 2.540 1.952 1.00 0.00 C ATOM 389 O ALA A 25 -5.438 2.672 2.875 1.00 0.00 O ATOM 390 CB ALA A 25 -2.430 1.663 2.756 1.00 0.00 C ATOM 0 H ALA A 25 -2.431 1.480 0.251 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.164 0.498 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.727 1.896 3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.774 0.792 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.900 2.515 2.329 1.00 0.00 H new ATOM 396 N SER A 26 -4.560 3.392 0.929 1.00 0.00 N ATOM 397 CA SER A 26 -5.446 4.548 0.848 1.00 0.00 C ATOM 398 C SER A 26 -6.726 4.190 0.103 1.00 0.00 C ATOM 399 O SER A 26 -7.747 4.864 0.239 1.00 0.00 O ATOM 400 CB SER A 26 -4.743 5.719 0.159 1.00 0.00 C ATOM 401 OG SER A 26 -4.634 6.832 1.030 1.00 0.00 O ATOM 0 H SER A 26 -3.903 3.303 0.154 1.00 0.00 H new ATOM 0 HA SER A 26 -5.706 4.849 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.750 5.410 -0.167 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.298 6.005 -0.735 1.00 0.00 H new ATOM 0 HG SER A 26 -4.180 7.567 0.567 1.00 0.00 H new ATOM 407 N THR A 27 -6.665 3.115 -0.672 1.00 0.00 N ATOM 408 CA THR A 27 -7.817 2.650 -1.427 1.00 0.00 C ATOM 409 C THR A 27 -8.687 1.759 -0.550 1.00 0.00 C ATOM 410 O THR A 27 -9.905 1.708 -0.710 1.00 0.00 O ATOM 411 CB THR A 27 -7.366 1.886 -2.672 1.00 0.00 C ATOM 412 OG1 THR A 27 -6.679 2.745 -3.564 1.00 0.00 O ATOM 413 CG2 THR A 27 -8.511 1.255 -3.434 1.00 0.00 C ATOM 0 H THR A 27 -5.826 2.548 -0.793 1.00 0.00 H new ATOM 0 HA THR A 27 -8.400 3.514 -1.744 1.00 0.00 H new ATOM 0 HB THR A 27 -6.714 1.093 -2.305 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.790 2.947 -3.204 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.122 0.729 -4.306 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.033 0.550 -2.788 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.204 2.031 -3.759 1.00 0.00 H new ATOM 421 N ALA A 28 -8.048 1.066 0.388 1.00 0.00 N ATOM 422 CA ALA A 28 -8.762 0.187 1.301 1.00 0.00 C ATOM 423 C ALA A 28 -9.714 0.986 2.179 1.00 0.00 C ATOM 424 O ALA A 28 -10.789 0.508 2.541 1.00 0.00 O ATOM 425 CB ALA A 28 -7.779 -0.596 2.157 1.00 0.00 C ATOM 0 H ALA A 28 -7.039 1.098 0.534 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.349 -0.518 0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.327 -1.250 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.136 -1.197 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.168 0.097 2.736 1.00 0.00 H new ATOM 431 N ASN A 29 -9.319 2.212 2.512 1.00 0.00 N ATOM 432 CA ASN A 29 -10.152 3.074 3.342 1.00 0.00 C ATOM 433 C ASN A 29 -11.263 3.701 2.511 1.00 0.00 C ATOM 434 O ASN A 29 -12.447 3.540 2.811 1.00 0.00 O ATOM 435 CB ASN A 29 -9.305 4.166 3.999 1.00 0.00 C ATOM 436 CG ASN A 29 -8.192 3.596 4.858 1.00 0.00 C ATOM 437 OD1 ASN A 29 -8.379 2.601 5.558 1.00 0.00 O ATOM 438 ND2 ASN A 29 -7.025 4.229 4.810 1.00 0.00 N ATOM 0 H ASN A 29 -8.434 2.628 2.222 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.603 2.464 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.874 4.802 3.226 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.946 4.799 4.613 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.240 3.894 5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.914 5.050 4.215 1.00 0.00 H new ATOM 445 N ASP A 30 -10.874 4.409 1.459 1.00 0.00 N ATOM 446 CA ASP A 30 -11.839 5.052 0.577 1.00 0.00 C ATOM 447 C ASP A 30 -12.875 4.040 0.102 1.00 0.00 C ATOM 448 O ASP A 30 -14.052 4.363 -0.050 1.00 0.00 O ATOM 449 CB ASP A 30 -11.130 5.687 -0.621 1.00 0.00 C ATOM 450 CG ASP A 30 -11.088 7.200 -0.530 1.00 0.00 C ATOM 451 OD1 ASP A 30 -11.940 7.776 0.178 1.00 0.00 O ATOM 452 OD2 ASP A 30 -10.202 7.809 -1.167 1.00 0.00 O ATOM 0 H ASP A 30 -9.899 4.552 1.196 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.347 5.839 1.135 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.113 5.301 -0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.640 5.395 -1.539 1.00 0.00 H new ATOM 457 N VAL A 31 -12.425 2.808 -0.116 1.00 0.00 N ATOM 458 CA VAL A 31 -13.308 1.736 -0.555 1.00 0.00 C ATOM 459 C VAL A 31 -14.359 1.450 0.508 1.00 0.00 C ATOM 460 O VAL A 31 -15.561 1.528 0.254 1.00 0.00 O ATOM 461 CB VAL A 31 -12.507 0.446 -0.850 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.398 -0.787 -0.798 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.818 0.547 -2.199 1.00 0.00 C ATOM 0 H VAL A 31 -11.452 2.528 0.005 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.799 2.060 -1.472 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.748 0.340 -0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.803 -1.675 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.840 -0.875 0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.190 -0.695 -1.541 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.259 -0.369 -2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.566 0.686 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.134 1.396 -2.196 1.00 0.00 H new ATOM 473 N PHE A 32 -13.887 1.121 1.701 1.00 0.00 N ATOM 474 CA PHE A 32 -14.768 0.822 2.823 1.00 0.00 C ATOM 475 C PHE A 32 -15.966 1.762 2.845 1.00 0.00 C ATOM 476 O PHE A 32 -17.085 1.353 3.155 1.00 0.00 O ATOM 477 CB PHE A 32 -13.997 0.933 4.139 1.00 0.00 C ATOM 478 CG PHE A 32 -14.732 0.367 5.321 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.879 -0.388 5.145 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.272 0.592 6.608 1.00 0.00 C ATOM 481 CE1 PHE A 32 -16.555 -0.910 6.232 1.00 0.00 C ATOM 482 CE2 PHE A 32 -14.944 0.073 7.699 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.087 -0.679 7.510 1.00 0.00 C ATOM 0 H PHE A 32 -12.893 1.054 1.919 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.135 -0.197 2.703 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.043 0.417 4.035 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.773 1.982 4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -16.250 -0.571 4.147 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.379 1.179 6.761 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.448 -1.498 6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -14.576 0.255 8.698 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.614 -1.086 8.361 1.00 0.00 H new