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+ -105:sc= -0.0741 (180deg=-0.245) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.82! C(o=-6.8!,f=-12!) USER MOD Single : A 26 SER OG : rot 63:sc= 0.806 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -7.91! C(o=-7.9!,f=-25!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.838 -0.017 -0.246 1.00 0.00 N ATOM 198 CA LYS A 13 -12.809 -0.688 0.535 1.00 0.00 C ATOM 199 C LYS A 13 -12.049 -1.682 -0.333 1.00 0.00 C ATOM 200 O LYS A 13 -10.856 -1.910 -0.134 1.00 0.00 O ATOM 201 CB LYS A 13 -13.436 -1.409 1.732 1.00 0.00 C ATOM 202 CG LYS A 13 -13.597 -0.539 2.974 1.00 0.00 C ATOM 203 CD LYS A 13 -13.579 0.946 2.643 1.00 0.00 C ATOM 204 CE LYS A 13 -12.173 1.520 2.722 1.00 0.00 C ATOM 205 NZ LYS A 13 -11.911 2.503 1.634 1.00 0.00 N ATOM 0 HA LYS A 13 -12.110 0.063 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.415 -1.790 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.820 -2.272 1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.535 -0.787 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.795 -0.762 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.980 1.101 1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.231 1.481 3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.032 2.003 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.446 0.710 2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.299 2.069 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.812 2.786 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.440 3.341 2.030 1.00 0.00 H new ATOM 219 N ALA A 14 -12.746 -2.268 -1.303 1.00 0.00 N ATOM 220 CA ALA A 14 -12.130 -3.233 -2.203 1.00 0.00 C ATOM 221 C ALA A 14 -11.066 -2.564 -3.062 1.00 0.00 C ATOM 222 O ALA A 14 -9.917 -3.006 -3.103 1.00 0.00 O ATOM 223 CB ALA A 14 -13.184 -3.891 -3.079 1.00 0.00 C ATOM 0 H ALA A 14 -13.734 -2.091 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.649 -4.004 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.706 -4.609 -3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.910 -4.407 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.693 -3.130 -3.670 1.00 0.00 H new ATOM 229 N VAL A 15 -11.455 -1.492 -3.738 1.00 0.00 N ATOM 230 CA VAL A 15 -10.531 -0.754 -4.589 1.00 0.00 C ATOM 231 C VAL A 15 -9.412 -0.146 -3.756 1.00 0.00 C ATOM 232 O VAL A 15 -8.265 -0.067 -4.197 1.00 0.00 O ATOM 233 CB VAL A 15 -11.247 0.366 -5.368 1.00 0.00 C ATOM 234 CG1 VAL A 15 -10.302 1.006 -6.373 1.00 0.00 C ATOM 235 CG2 VAL A 15 -12.486 -0.176 -6.062 1.00 0.00 C ATOM 0 H VAL A 15 -12.402 -1.114 -3.714 1.00 0.00 H new ATOM 0 HA VAL A 15 -10.115 -1.463 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.561 1.133 -4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.825 1.795 -6.914 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.447 1.432 -5.848 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.955 0.251 -7.079 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -12.979 0.629 -6.607 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.198 -0.963 -6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.171 -0.583 -5.318 1.00 0.00 H new ATOM 245 N GLY A 16 -9.754 0.272 -2.541 1.00 0.00 N ATOM 246 CA GLY A 16 -8.769 0.857 -1.654 1.00 0.00 C ATOM 247 C GLY A 16 -7.721 -0.150 -1.228 1.00 0.00 C ATOM 248 O GLY A 16 -6.561 0.202 -1.015 1.00 0.00 O ATOM 0 H GLY A 16 -10.697 0.215 -2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.284 1.696 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.268 1.257 -0.771 1.00 0.00 H new ATOM 252 N LYS A 17 -8.131 -1.409 -1.111 1.00 0.00 N ATOM 253 CA LYS A 17 -7.218 -2.472 -0.716 1.00 0.00 C ATOM 254 C LYS A 17 -6.230 -2.767 -1.837 1.00 0.00 C ATOM 255 O LYS A 17 -5.036 -2.944 -1.597 1.00 0.00 O ATOM 256 CB LYS A 17 -7.996 -3.739 -0.351 1.00 0.00 C ATOM 257 CG LYS A 17 -7.720 -4.238 1.059 1.00 0.00 C ATOM 258 CD LYS A 17 -8.946 -4.104 1.948 1.00 0.00 C ATOM 259 CE LYS A 17 -8.561 -3.970 3.413 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.108 -5.267 3.989 1.00 0.00 N ATOM 0 H LYS A 17 -9.088 -1.716 -1.284 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.663 -2.140 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.063 -3.543 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.745 -4.527 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.409 -5.282 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.893 -3.674 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.525 -3.233 1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.588 -4.975 1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.766 -3.231 3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.415 -3.599 3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.855 -5.133 4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.875 -5.966 3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.278 -5.609 3.464 1.00 0.00 H new ATOM 274 N GLY A 18 -6.735 -2.805 -3.065 1.00 0.00 N ATOM 275 CA GLY A 18 -5.878 -3.063 -4.204 1.00 0.00 C ATOM 276 C GLY A 18 -4.744 -2.063 -4.285 1.00 0.00 C ATOM 277 O GLY A 18 -3.574 -2.441 -4.354 1.00 0.00 O ATOM 0 H GLY A 18 -7.719 -2.662 -3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.470 -4.071 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.467 -3.021 -5.120 1.00 0.00 H new ATOM 281 N LEU A 19 -5.092 -0.781 -4.261 1.00 0.00 N ATOM 282 CA LEU A 19 -4.096 0.278 -4.317 1.00 0.00 C ATOM 283 C LEU A 19 -3.079 0.104 -3.197 1.00 0.00 C ATOM 284 O LEU A 19 -1.868 0.168 -3.421 1.00 0.00 O ATOM 285 CB LEU A 19 -4.769 1.649 -4.206 1.00 0.00 C ATOM 286 CG LEU A 19 -3.814 2.834 -4.037 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.199 2.837 -2.645 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.729 2.797 -5.103 1.00 0.00 C ATOM 0 H LEU A 19 -6.056 -0.452 -4.203 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.580 0.218 -5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.371 1.813 -5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.454 1.632 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.385 3.755 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.524 3.687 -2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.989 2.913 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.642 1.912 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.058 3.646 -4.969 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.163 1.870 -5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.187 2.849 -6.091 1.00 0.00 H new ATOM 300 N ARG A 20 -3.579 -0.120 -1.988 1.00 0.00 N ATOM 301 CA ARG A 20 -2.712 -0.306 -0.835 1.00 0.00 C ATOM 302 C ARG A 20 -1.729 -1.439 -1.086 1.00 0.00 C ATOM 303 O ARG A 20 -0.535 -1.312 -0.816 1.00 0.00 O ATOM 304 CB ARG A 20 -3.536 -0.592 0.421 1.00 0.00 C ATOM 305 CG ARG A 20 -2.780 -0.330 1.714 1.00 0.00 C ATOM 306 CD ARG A 20 -1.982 0.962 1.643 1.00 0.00 C ATOM 307 NE ARG A 20 -2.835 2.122 1.392 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.542 2.735 2.338 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.500 2.298 3.589 1.00 0.00 N ATOM 310 NH2 ARG A 20 -4.294 3.785 2.032 1.00 0.00 N ATOM 0 H ARG A 20 -4.576 -0.177 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.152 0.616 -0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.435 0.023 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.861 -1.632 0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.485 -0.278 2.544 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.107 -1.163 1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.442 1.106 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.236 0.884 0.853 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.891 2.481 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.925 1.490 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.043 2.770 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.331 4.123 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.835 4.254 2.758 1.00 0.00 H new ATOM 324 N ALA A 21 -2.237 -2.545 -1.617 1.00 0.00 N ATOM 325 CA ALA A 21 -1.396 -3.694 -1.917 1.00 0.00 C ATOM 326 C ALA A 21 -0.252 -3.279 -2.827 1.00 0.00 C ATOM 327 O ALA A 21 0.831 -3.860 -2.791 1.00 0.00 O ATOM 328 CB ALA A 21 -2.217 -4.808 -2.549 1.00 0.00 C ATOM 0 H ALA A 21 -3.223 -2.669 -1.847 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.976 -4.075 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.570 -5.658 -2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.003 -5.116 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.666 -4.448 -3.475 1.00 0.00 H new ATOM 334 N ILE A 22 -0.488 -2.246 -3.624 1.00 0.00 N ATOM 335 CA ILE A 22 0.541 -1.733 -4.510 1.00 0.00 C ATOM 336 C ILE A 22 1.529 -0.909 -3.699 1.00 0.00 C ATOM 337 O ILE A 22 2.675 -0.709 -4.102 1.00 0.00 O ATOM 338 CB ILE A 22 -0.051 -0.862 -5.635 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.856 -1.722 -6.611 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.057 -0.118 -6.365 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.130 -2.971 -7.061 1.00 0.00 C ATOM 0 H ILE A 22 -1.378 -1.751 -3.674 1.00 0.00 H new ATOM 0 HA ILE A 22 1.041 -2.582 -4.976 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.724 -0.129 -5.190 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.796 -2.009 -6.139 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.108 -1.123 -7.486 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.624 0.493 -7.157 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.589 0.523 -5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.752 -0.836 -6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.762 -3.530 -7.751 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.797 -2.692 -7.562 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.099 -3.591 -6.194 1.00 0.00 H new ATOM 353 N ASN A 23 1.068 -0.446 -2.539 1.00 0.00 N ATOM 354 CA ASN A 23 1.891 0.346 -1.640 1.00 0.00 C ATOM 355 C ASN A 23 2.891 -0.543 -0.920 1.00 0.00 C ATOM 356 O ASN A 23 4.101 -0.412 -1.102 1.00 0.00 O ATOM 357 CB ASN A 23 0.990 1.086 -0.647 1.00 0.00 C ATOM 358 CG ASN A 23 1.220 0.723 0.811 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.511 -0.110 1.374 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.212 1.354 1.427 1.00 0.00 N ATOM 0 H ASN A 23 0.120 -0.610 -2.201 1.00 0.00 H new ATOM 0 HA ASN A 23 2.456 1.082 -2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.142 2.158 -0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.051 0.881 -0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.412 1.155 2.407 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.774 2.038 0.920 1.00 0.00 H new ATOM 367 N ILE A 24 2.374 -1.461 -0.117 1.00 0.00 N ATOM 368 CA ILE A 24 3.230 -2.380 0.608 1.00 0.00 C ATOM 369 C ILE A 24 4.072 -3.138 -0.399 1.00 0.00 C ATOM 370 O ILE A 24 5.178 -3.591 -0.101 1.00 0.00 O ATOM 371 CB ILE A 24 2.433 -3.360 1.512 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.188 -4.707 0.821 1.00 0.00 C ATOM 373 CG2 ILE A 24 1.112 -2.741 1.942 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.328 -4.606 -0.416 1.00 0.00 C ATOM 0 H ILE A 24 1.375 -1.587 0.046 1.00 0.00 H new ATOM 0 HA ILE A 24 3.864 -1.804 1.282 1.00 0.00 H new ATOM 0 HB ILE A 24 3.041 -3.548 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.148 -5.147 0.551 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.714 -5.387 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.570 -3.444 2.574 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.304 -1.825 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.514 -2.510 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.198 -5.597 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.354 -4.196 -0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.810 -3.952 -1.142 1.00 0.00 H new ATOM 386 N ALA A 25 3.540 -3.239 -1.613 1.00 0.00 N ATOM 387 CA ALA A 25 4.240 -3.903 -2.687 1.00 0.00 C ATOM 388 C ALA A 25 5.295 -2.972 -3.259 1.00 0.00 C ATOM 389 O ALA A 25 6.325 -3.417 -3.763 1.00 0.00 O ATOM 390 CB ALA A 25 3.270 -4.353 -3.769 1.00 0.00 C ATOM 0 H ALA A 25 2.626 -2.867 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 25 4.730 -4.793 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.821 -4.851 -4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.545 -5.046 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.749 -3.486 -4.174 1.00 0.00 H new ATOM 396 N SER A 26 5.037 -1.668 -3.158 1.00 0.00 N ATOM 397 CA SER A 26 5.980 -0.674 -3.649 1.00 0.00 C ATOM 398 C SER A 26 7.031 -0.380 -2.586 1.00 0.00 C ATOM 399 O SER A 26 8.079 0.196 -2.876 1.00 0.00 O ATOM 400 CB SER A 26 5.252 0.613 -4.041 1.00 0.00 C ATOM 401 OG SER A 26 4.451 0.416 -5.193 1.00 0.00 O ATOM 0 H SER A 26 4.189 -1.282 -2.743 1.00 0.00 H new ATOM 0 HA SER A 26 6.474 -1.074 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.627 0.948 -3.213 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.979 1.402 -4.231 1.00 0.00 H new ATOM 0 HG SER A 26 3.751 -0.241 -4.996 1.00 0.00 H new ATOM 407 N THR A 27 6.743 -0.790 -1.353 1.00 0.00 N ATOM 408 CA THR A 27 7.665 -0.583 -0.247 1.00 0.00 C ATOM 409 C THR A 27 8.772 -1.631 -0.276 1.00 0.00 C ATOM 410 O THR A 27 9.938 -1.324 -0.032 1.00 0.00 O ATOM 411 CB THR A 27 6.909 -0.616 1.091 1.00 0.00 C ATOM 412 OG1 THR A 27 7.343 0.435 1.934 1.00 0.00 O ATOM 413 CG2 THR A 27 7.068 -1.912 1.863 1.00 0.00 C ATOM 0 H THR A 27 5.878 -1.267 -1.098 1.00 0.00 H new ATOM 0 HA THR A 27 8.126 0.399 -0.352 1.00 0.00 H new ATOM 0 HB THR A 27 5.859 -0.511 0.819 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.850 0.400 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.504 -1.853 2.794 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.693 -2.741 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.122 -2.075 2.088 1.00 0.00 H new ATOM 421 N ALA A 28 8.398 -2.868 -0.588 1.00 0.00 N ATOM 422 CA ALA A 28 9.366 -3.955 -0.660 1.00 0.00 C ATOM 423 C ALA A 28 10.486 -3.610 -1.633 1.00 0.00 C ATOM 424 O ALA A 28 11.647 -3.949 -1.406 1.00 0.00 O ATOM 425 CB ALA A 28 8.681 -5.251 -1.069 1.00 0.00 C ATOM 0 H ALA A 28 7.437 -3.141 -0.794 1.00 0.00 H new ATOM 0 HA ALA A 28 9.803 -4.094 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.418 -6.052 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.916 -5.506 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.217 -5.124 -2.047 1.00 0.00 H new ATOM 431 N ASN A 29 10.130 -2.921 -2.714 1.00 0.00 N ATOM 432 CA ASN A 29 11.112 -2.517 -3.717 1.00 0.00 C ATOM 433 C ASN A 29 11.897 -1.307 -3.229 1.00 0.00 C ATOM 434 O ASN A 29 13.129 -1.310 -3.226 1.00 0.00 O ATOM 435 CB ASN A 29 10.427 -2.197 -5.048 1.00 0.00 C ATOM 436 CG ASN A 29 9.065 -1.566 -4.858 1.00 0.00 C ATOM 437 OD1 ASN A 29 8.240 -2.072 -4.099 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.824 -0.455 -5.542 1.00 0.00 N ATOM 0 H ASN A 29 9.173 -2.632 -2.918 1.00 0.00 H new ATOM 0 HA ASN A 29 11.801 -3.347 -3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.059 -1.523 -5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.322 -3.113 -5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.924 0.016 -5.450 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.539 -0.071 -6.160 1.00 0.00 H new ATOM 445 N ASP A 30 11.175 -0.278 -2.804 1.00 0.00 N ATOM 446 CA ASP A 30 11.802 0.935 -2.298 1.00 0.00 C ATOM 447 C ASP A 30 12.697 0.603 -1.110 1.00 0.00 C ATOM 448 O ASP A 30 13.649 1.324 -0.811 1.00 0.00 O ATOM 449 CB ASP A 30 10.738 1.957 -1.886 1.00 0.00 C ATOM 450 CG ASP A 30 11.302 3.057 -1.008 1.00 0.00 C ATOM 451 OD1 ASP A 30 12.398 3.566 -1.324 1.00 0.00 O ATOM 452 OD2 ASP A 30 10.647 3.410 -0.004 1.00 0.00 O ATOM 0 H ASP A 30 10.155 -0.260 -2.800 1.00 0.00 H new ATOM 0 HA ASP A 30 12.411 1.369 -3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.298 2.399 -2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.935 1.447 -1.354 1.00 0.00 H new ATOM 457 N VAL A 31 12.383 -0.504 -0.443 1.00 0.00 N ATOM 458 CA VAL A 31 13.152 -0.955 0.710 1.00 0.00 C ATOM 459 C VAL A 31 14.440 -1.634 0.261 1.00 0.00 C ATOM 460 O VAL A 31 15.540 -1.212 0.618 1.00 0.00 O ATOM 461 CB VAL A 31 12.330 -1.935 1.576 1.00 0.00 C ATOM 462 CG1 VAL A 31 13.229 -2.733 2.509 1.00 0.00 C ATOM 463 CG2 VAL A 31 11.269 -1.185 2.364 1.00 0.00 C ATOM 0 H VAL A 31 11.597 -1.107 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 31 13.396 -0.077 1.308 1.00 0.00 H new ATOM 0 HB VAL A 31 11.834 -2.640 0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.622 -3.414 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.946 -3.306 1.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.764 -2.051 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.699 -1.890 2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.748 -0.453 3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.598 -0.673 1.675 1.00 0.00 H new ATOM 473 N PHE A 32 14.287 -2.687 -0.529 1.00 0.00 N ATOM 474 CA PHE A 32 15.425 -3.437 -1.042 1.00 0.00 C ATOM 475 C PHE A 32 16.497 -2.492 -1.585 1.00 0.00 C ATOM 476 O PHE A 32 17.674 -2.845 -1.648 1.00 0.00 O ATOM 477 CB PHE A 32 14.955 -4.420 -2.127 1.00 0.00 C ATOM 478 CG PHE A 32 15.856 -4.508 -3.331 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.692 -3.640 -4.400 1.00 0.00 C ATOM 480 CD2 PHE A 32 16.863 -5.458 -3.393 1.00 0.00 C ATOM 481 CE1 PHE A 32 16.516 -3.719 -5.507 1.00 0.00 C ATOM 482 CE2 PHE A 32 17.690 -5.541 -4.498 1.00 0.00 C ATOM 483 CZ PHE A 32 17.516 -4.670 -5.556 1.00 0.00 C ATOM 0 H PHE A 32 13.380 -3.043 -0.830 1.00 0.00 H new ATOM 0 HA PHE A 32 15.870 -4.006 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 32 14.865 -5.412 -1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.958 -4.126 -2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.912 -2.894 -4.367 1.00 0.00 H new ATOM 0 HD2 PHE A 32 17.003 -6.141 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.378 -3.037 -6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 32 18.471 -6.286 -4.534 1.00 0.00 H new ATOM 0 HZ PHE A 32 18.161 -4.733 -6.420 1.00 0.00 H new