USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 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+ 161:sc= -0.145 (180deg=-0.765) USER MOD Single : A 23 ASN : amide:sc= -12! C(o=-12!,f=-22!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 75:sc= 0.0168 USER MOD Single : A 29 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 14.040 0.473 0.077 1.00 0.00 N ATOM 198 CA LYS A 13 12.876 -0.234 -0.442 1.00 0.00 C ATOM 199 C LYS A 13 11.970 -0.689 0.696 1.00 0.00 C ATOM 200 O LYS A 13 10.757 -0.813 0.524 1.00 0.00 O ATOM 201 CB LYS A 13 13.315 -1.441 -1.271 1.00 0.00 C ATOM 202 CG LYS A 13 14.082 -1.069 -2.529 1.00 0.00 C ATOM 203 CD LYS A 13 14.794 -2.274 -3.122 1.00 0.00 C ATOM 204 CE LYS A 13 14.939 -2.148 -4.630 1.00 0.00 C ATOM 205 NZ LYS A 13 14.427 -3.353 -5.340 1.00 0.00 N ATOM 0 HA LYS A 13 12.317 0.452 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.938 -2.088 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.434 -2.019 -1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.395 -0.652 -3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.811 -0.292 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.780 -2.376 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.238 -3.181 -2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.398 -1.267 -4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.989 -1.997 -4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.544 -3.227 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.960 -4.191 -5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.419 -3.483 -5.120 1.00 0.00 H new ATOM 219 N ALA A 14 12.566 -0.937 1.860 1.00 0.00 N ATOM 220 CA ALA A 14 11.809 -1.376 3.025 1.00 0.00 C ATOM 221 C ALA A 14 10.889 -0.272 3.525 1.00 0.00 C ATOM 222 O ALA A 14 9.720 -0.510 3.827 1.00 0.00 O ATOM 223 CB ALA A 14 12.754 -1.822 4.131 1.00 0.00 C ATOM 0 H ALA A 14 13.569 -0.841 2.019 1.00 0.00 H new ATOM 0 HA ALA A 14 11.190 -2.223 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.175 -2.147 4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.368 -2.649 3.774 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.397 -0.990 4.418 1.00 0.00 H new ATOM 229 N VAL A 15 11.425 0.939 3.605 1.00 0.00 N ATOM 230 CA VAL A 15 10.655 2.083 4.063 1.00 0.00 C ATOM 231 C VAL A 15 9.577 2.447 3.053 1.00 0.00 C ATOM 232 O VAL A 15 8.437 2.731 3.420 1.00 0.00 O ATOM 233 CB VAL A 15 11.558 3.306 4.303 1.00 0.00 C ATOM 234 CG1 VAL A 15 12.341 3.148 5.597 1.00 0.00 C ATOM 235 CG2 VAL A 15 12.496 3.523 3.124 1.00 0.00 C ATOM 0 H VAL A 15 12.391 1.152 3.358 1.00 0.00 H new ATOM 0 HA VAL A 15 10.187 1.800 5.006 1.00 0.00 H new ATOM 0 HB VAL A 15 10.923 4.187 4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.973 4.023 5.749 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.648 3.052 6.432 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.964 2.256 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 15 13.125 4.392 3.315 1.00 0.00 H new ATOM 0 HG22 VAL A 15 13.124 2.642 2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.911 3.690 2.220 1.00 0.00 H new ATOM 245 N GLY A 16 9.943 2.429 1.778 1.00 0.00 N ATOM 246 CA GLY A 16 8.991 2.751 0.735 1.00 0.00 C ATOM 247 C GLY A 16 7.951 1.662 0.558 1.00 0.00 C ATOM 248 O GLY A 16 6.816 1.934 0.164 1.00 0.00 O ATOM 0 H GLY A 16 10.880 2.198 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.494 3.691 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.521 2.902 -0.205 1.00 0.00 H new ATOM 252 N LYS A 17 8.340 0.425 0.853 1.00 0.00 N ATOM 253 CA LYS A 17 7.436 -0.710 0.727 1.00 0.00 C ATOM 254 C LYS A 17 6.501 -0.795 1.928 1.00 0.00 C ATOM 255 O LYS A 17 5.329 -1.145 1.791 1.00 0.00 O ATOM 256 CB LYS A 17 8.234 -2.009 0.581 1.00 0.00 C ATOM 257 CG LYS A 17 7.459 -3.254 0.977 1.00 0.00 C ATOM 258 CD LYS A 17 7.798 -3.695 2.391 1.00 0.00 C ATOM 259 CE LYS A 17 6.709 -4.580 2.973 1.00 0.00 C ATOM 260 NZ LYS A 17 5.974 -5.324 1.913 1.00 0.00 N ATOM 0 H LYS A 17 9.276 0.185 1.181 1.00 0.00 H new ATOM 0 HA LYS A 17 6.829 -0.567 -0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.560 -2.110 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.133 -1.942 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.390 -3.057 0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.684 -4.061 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.745 -4.235 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.933 -2.818 3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.152 -5.288 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.008 -3.968 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.479 -6.134 2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.282 -4.692 1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.648 -5.666 1.198 1.00 0.00 H new ATOM 274 N GLY A 18 7.024 -0.466 3.104 1.00 0.00 N ATOM 275 CA GLY A 18 6.215 -0.506 4.308 1.00 0.00 C ATOM 276 C GLY A 18 5.073 0.488 4.258 1.00 0.00 C ATOM 277 O GLY A 18 3.923 0.139 4.525 1.00 0.00 O ATOM 0 H GLY A 18 7.991 -0.173 3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.815 -1.511 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.843 -0.294 5.174 1.00 0.00 H new ATOM 281 N LEU A 19 5.391 1.728 3.906 1.00 0.00 N ATOM 282 CA LEU A 19 4.383 2.775 3.813 1.00 0.00 C ATOM 283 C LEU A 19 3.364 2.446 2.730 1.00 0.00 C ATOM 284 O LEU A 19 2.163 2.652 2.909 1.00 0.00 O ATOM 285 CB LEU A 19 5.043 4.125 3.522 1.00 0.00 C ATOM 286 CG LEU A 19 4.073 5.280 3.264 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.533 5.214 1.845 1.00 0.00 C ATOM 288 CD2 LEU A 19 2.935 5.256 4.275 1.00 0.00 C ATOM 0 H LEU A 19 6.338 2.032 3.681 1.00 0.00 H new ATOM 0 HA LEU A 19 3.864 2.835 4.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.682 4.389 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.692 4.015 2.653 1.00 0.00 H new ATOM 0 HG LEU A 19 4.614 6.219 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.845 6.043 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.360 5.281 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.007 4.271 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.255 6.084 4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.394 4.314 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.341 5.353 5.282 1.00 0.00 H new ATOM 300 N ARG A 20 3.847 1.927 1.607 1.00 0.00 N ATOM 301 CA ARG A 20 2.967 1.567 0.503 1.00 0.00 C ATOM 302 C ARG A 20 2.047 0.425 0.903 1.00 0.00 C ATOM 303 O ARG A 20 0.861 0.430 0.575 1.00 0.00 O ATOM 304 CB ARG A 20 3.785 1.192 -0.740 1.00 0.00 C ATOM 305 CG ARG A 20 3.738 2.229 -1.861 1.00 0.00 C ATOM 306 CD ARG A 20 3.332 3.606 -1.352 1.00 0.00 C ATOM 307 NE ARG A 20 3.992 4.683 -2.081 1.00 0.00 N ATOM 308 CZ ARG A 20 3.826 4.898 -3.381 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.016 4.120 -4.085 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.463 5.895 -3.978 1.00 0.00 N ATOM 0 H ARG A 20 4.837 1.747 1.438 1.00 0.00 H new ATOM 0 HA ARG A 20 2.352 2.433 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.823 1.040 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.421 0.240 -1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.717 2.293 -2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.033 1.903 -2.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.252 3.719 -1.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.575 3.685 -0.292 1.00 0.00 H new ATOM 0 HE ARG A 20 4.615 5.305 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.519 3.355 -3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.889 4.286 -5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.083 6.500 -3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.334 6.058 -4.977 1.00 0.00 H new ATOM 324 N ALA A 21 2.585 -0.542 1.632 1.00 0.00 N ATOM 325 CA ALA A 21 1.779 -1.662 2.084 1.00 0.00 C ATOM 326 C ALA A 21 0.564 -1.146 2.834 1.00 0.00 C ATOM 327 O ALA A 21 -0.540 -1.667 2.690 1.00 0.00 O ATOM 328 CB ALA A 21 2.596 -2.598 2.962 1.00 0.00 C ATOM 0 H ALA A 21 3.563 -0.573 1.919 1.00 0.00 H new ATOM 0 HA ALA A 21 1.445 -2.229 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.971 -3.429 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.443 -2.982 2.394 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.960 -2.054 3.834 1.00 0.00 H new ATOM 334 N ILE A 22 0.770 -0.096 3.618 1.00 0.00 N ATOM 335 CA ILE A 22 -0.317 0.510 4.366 1.00 0.00 C ATOM 336 C ILE A 22 -1.212 1.296 3.416 1.00 0.00 C ATOM 337 O ILE A 22 -2.375 1.563 3.716 1.00 0.00 O ATOM 338 CB ILE A 22 0.214 1.437 5.486 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.551 0.613 6.729 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.797 2.526 5.831 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.686 1.192 7.545 1.00 0.00 C ATOM 0 H ILE A 22 1.677 0.351 3.751 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.892 -0.286 4.839 1.00 0.00 H new ATOM 0 HB ILE A 22 1.118 1.925 5.123 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.337 0.538 7.357 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.813 -0.400 6.424 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.394 3.160 6.621 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.996 3.131 4.946 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.724 2.066 6.173 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.872 0.557 8.412 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.586 1.242 6.932 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.419 2.194 7.880 1.00 0.00 H new ATOM 353 N ASN A 23 -0.657 1.657 2.263 1.00 0.00 N ATOM 354 CA ASN A 23 -1.398 2.404 1.261 1.00 0.00 C ATOM 355 C ASN A 23 -2.360 1.493 0.520 1.00 0.00 C ATOM 356 O ASN A 23 -3.565 1.733 0.493 1.00 0.00 O ATOM 357 CB ASN A 23 -0.428 3.075 0.290 1.00 0.00 C ATOM 358 CG ASN A 23 -0.208 2.306 -1.002 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.895 1.837 -1.280 1.00 0.00 O ATOM 360 ND2 ASN A 23 -1.262 2.184 -1.802 1.00 0.00 N ATOM 0 H ASN A 23 0.305 1.442 2.002 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.984 3.177 1.758 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.803 4.069 0.048 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.532 3.209 0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.175 1.685 -2.687 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.158 2.589 -1.531 1.00 0.00 H new ATOM 367 N ILE A 24 -1.817 0.438 -0.065 1.00 0.00 N ATOM 368 CA ILE A 24 -2.639 -0.520 -0.788 1.00 0.00 C ATOM 369 C ILE A 24 -3.641 -1.121 0.182 1.00 0.00 C ATOM 370 O ILE A 24 -4.692 -1.627 -0.213 1.00 0.00 O ATOM 371 CB ILE A 24 -1.800 -1.634 -1.486 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.879 -2.974 -0.739 1.00 0.00 C ATOM 373 CG2 ILE A 24 -0.349 -1.203 -1.634 1.00 0.00 C ATOM 374 CD1 ILE A 24 -1.145 -2.978 0.581 1.00 0.00 C ATOM 0 H ILE A 24 -0.820 0.224 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.156 0.006 -1.590 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.231 -1.782 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.926 -3.220 -0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.469 -3.759 -1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.218 -1.995 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.299 -0.296 -2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.075 -1.009 -0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.245 -3.957 1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.090 -2.763 0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.569 -2.217 1.236 1.00 0.00 H new ATOM 386 N ALA A 25 -3.301 -1.039 1.465 1.00 0.00 N ATOM 387 CA ALA A 25 -4.156 -1.549 2.512 1.00 0.00 C ATOM 388 C ALA A 25 -5.156 -0.487 2.943 1.00 0.00 C ATOM 389 O ALA A 25 -6.256 -0.804 3.396 1.00 0.00 O ATOM 390 CB ALA A 25 -3.326 -2.015 3.699 1.00 0.00 C ATOM 0 H ALA A 25 -2.432 -0.620 1.798 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.707 -2.405 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.987 -2.396 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.647 -2.806 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.749 -1.177 4.091 1.00 0.00 H new ATOM 396 N SER A 26 -4.773 0.780 2.794 1.00 0.00 N ATOM 397 CA SER A 26 -5.654 1.879 3.168 1.00 0.00 C ATOM 398 C SER A 26 -6.619 2.195 2.036 1.00 0.00 C ATOM 399 O SER A 26 -7.722 2.693 2.264 1.00 0.00 O ATOM 400 CB SER A 26 -4.842 3.123 3.533 1.00 0.00 C ATOM 401 OG SER A 26 -4.827 3.329 4.935 1.00 0.00 O ATOM 0 H SER A 26 -3.868 1.067 2.421 1.00 0.00 H new ATOM 0 HA SER A 26 -6.228 1.573 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.821 3.015 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.267 3.996 3.038 1.00 0.00 H new ATOM 0 HG SER A 26 -4.300 4.129 5.142 1.00 0.00 H new ATOM 407 N THR A 27 -6.200 1.891 0.815 1.00 0.00 N ATOM 408 CA THR A 27 -7.031 2.129 -0.353 1.00 0.00 C ATOM 409 C THR A 27 -8.069 1.025 -0.491 1.00 0.00 C ATOM 410 O THR A 27 -9.218 1.281 -0.845 1.00 0.00 O ATOM 411 CB THR A 27 -6.170 2.211 -1.615 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.352 3.367 -1.586 1.00 0.00 O ATOM 413 CG2 THR A 27 -6.981 2.256 -2.891 1.00 0.00 C ATOM 0 H THR A 27 -5.290 1.479 0.610 1.00 0.00 H new ATOM 0 HA THR A 27 -7.546 3.081 -0.226 1.00 0.00 H new ATOM 0 HB THR A 27 -5.571 1.300 -1.617 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.610 3.227 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.309 2.314 -3.747 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.590 1.355 -2.967 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.630 3.132 -2.879 1.00 0.00 H new ATOM 421 N ALA A 28 -7.659 -0.205 -0.193 1.00 0.00 N ATOM 422 CA ALA A 28 -8.561 -1.346 -0.271 1.00 0.00 C ATOM 423 C ALA A 28 -9.727 -1.176 0.692 1.00 0.00 C ATOM 424 O ALA A 28 -10.856 -1.561 0.387 1.00 0.00 O ATOM 425 CB ALA A 28 -7.813 -2.638 0.024 1.00 0.00 C ATOM 0 H ALA A 28 -6.711 -0.435 0.104 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.958 -1.399 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.502 -3.480 -0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.013 -2.769 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.388 -2.591 1.026 1.00 0.00 H new ATOM 431 N ASN A 29 -9.451 -0.589 1.853 1.00 0.00 N ATOM 432 CA ASN A 29 -10.488 -0.362 2.851 1.00 0.00 C ATOM 433 C ASN A 29 -11.295 0.877 2.499 1.00 0.00 C ATOM 434 O ASN A 29 -12.525 0.846 2.474 1.00 0.00 O ATOM 435 CB ASN A 29 -9.875 -0.216 4.245 1.00 0.00 C ATOM 436 CG ASN A 29 -9.398 -1.542 4.805 1.00 0.00 C ATOM 437 OD1 ASN A 29 -9.939 -2.598 4.475 1.00 0.00 O ATOM 438 ND2 ASN A 29 -8.381 -1.493 5.656 1.00 0.00 N ATOM 0 H ASN A 29 -8.523 -0.264 2.124 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.153 -1.225 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.037 0.480 4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.613 0.217 4.921 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.017 -2.353 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.964 -0.595 5.901 1.00 0.00 H new ATOM 445 N ASP A 30 -10.592 1.960 2.208 1.00 0.00 N ATOM 446 CA ASP A 30 -11.240 3.207 1.836 1.00 0.00 C ATOM 447 C ASP A 30 -12.080 3.000 0.584 1.00 0.00 C ATOM 448 O ASP A 30 -13.155 3.582 0.436 1.00 0.00 O ATOM 449 CB ASP A 30 -10.195 4.293 1.591 1.00 0.00 C ATOM 450 CG ASP A 30 -9.726 4.951 2.874 1.00 0.00 C ATOM 451 OD1 ASP A 30 -9.899 4.342 3.950 1.00 0.00 O ATOM 452 OD2 ASP A 30 -9.184 6.075 2.802 1.00 0.00 O ATOM 0 H ASP A 30 -9.573 2.000 2.222 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.889 3.524 2.652 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.338 3.858 1.076 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.613 5.052 0.930 1.00 0.00 H new ATOM 457 N VAL A 31 -11.583 2.153 -0.311 1.00 0.00 N ATOM 458 CA VAL A 31 -12.283 1.846 -1.549 1.00 0.00 C ATOM 459 C VAL A 31 -13.632 1.207 -1.253 1.00 0.00 C ATOM 460 O VAL A 31 -14.674 1.683 -1.702 1.00 0.00 O ATOM 461 CB VAL A 31 -11.448 0.898 -2.436 1.00 0.00 C ATOM 462 CG1 VAL A 31 -12.318 0.190 -3.465 1.00 0.00 C ATOM 463 CG2 VAL A 31 -10.330 1.666 -3.117 1.00 0.00 C ATOM 0 H VAL A 31 -10.694 1.666 -0.199 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.437 2.783 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.009 0.134 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.699 -0.470 -4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.081 -0.397 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.798 0.929 -4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.748 0.986 -3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -10.756 2.453 -3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -9.682 2.111 -2.362 1.00 0.00 H new ATOM 473 N PHE A 32 -13.595 0.124 -0.492 1.00 0.00 N ATOM 474 CA PHE A 32 -14.808 -0.597 -0.124 1.00 0.00 C ATOM 475 C PHE A 32 -15.711 0.265 0.753 1.00 0.00 C ATOM 476 O PHE A 32 -16.890 -0.039 0.933 1.00 0.00 O ATOM 477 CB PHE A 32 -14.451 -1.890 0.607 1.00 0.00 C ATOM 478 CG PHE A 32 -15.639 -2.611 1.173 1.00 0.00 C ATOM 479 CD1 PHE A 32 -16.321 -3.545 0.411 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.072 -2.360 2.465 1.00 0.00 C ATOM 481 CE1 PHE A 32 -17.414 -4.216 0.926 1.00 0.00 C ATOM 482 CE2 PHE A 32 -17.164 -3.029 2.987 1.00 0.00 C ATOM 483 CZ PHE A 32 -17.836 -3.958 2.216 1.00 0.00 C ATOM 0 H PHE A 32 -12.736 -0.277 -0.115 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.349 -0.840 -1.039 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.929 -2.554 -0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.757 -1.660 1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.995 -3.751 -0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -15.551 -1.634 3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.938 -4.941 0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.491 -2.826 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 32 -18.689 -4.481 2.621 1.00 0.00 H new