USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.13) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -2.15 K(o=-2.2,f=-0.51) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.336 -11.123 2.188 1.00 0.00 N ATOM 116 CA GLN A 9 -11.092 -9.746 2.579 1.00 0.00 C ATOM 117 C GLN A 9 -9.599 -9.423 2.480 1.00 0.00 C ATOM 118 O GLN A 9 -9.213 -8.255 2.465 1.00 0.00 O ATOM 119 CB GLN A 9 -11.618 -9.474 3.989 1.00 0.00 C ATOM 120 CG GLN A 9 -12.317 -8.115 4.062 1.00 0.00 C ATOM 121 CD GLN A 9 -13.039 -7.940 5.399 1.00 0.00 C ATOM 122 OE1 GLN A 9 -12.522 -7.365 6.343 1.00 0.00 O ATOM 123 NE2 GLN A 9 -14.260 -8.465 5.427 1.00 0.00 N ATOM 0 HA GLN A 9 -11.632 -9.094 1.893 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.314 -10.261 4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.792 -9.501 4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.584 -7.318 3.933 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.032 -8.026 3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.633 -8.933 4.601 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.824 -8.400 6.274 1.00 0.00 H new ATOM 132 N VAL A 10 -8.801 -10.478 2.413 1.00 0.00 N ATOM 133 CA VAL A 10 -7.360 -10.322 2.314 1.00 0.00 C ATOM 134 C VAL A 10 -7.014 -9.643 0.988 1.00 0.00 C ATOM 135 O VAL A 10 -5.966 -9.010 0.864 1.00 0.00 O ATOM 136 CB VAL A 10 -6.674 -11.677 2.490 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.191 -11.593 2.120 1.00 0.00 C ATOM 138 CG2 VAL A 10 -6.854 -12.204 3.915 1.00 0.00 C ATOM 0 H VAL A 10 -9.125 -11.445 2.425 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.990 -9.680 3.113 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.150 -12.383 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.727 -12.570 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.093 -11.284 1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.696 -10.865 2.763 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.356 -13.169 4.012 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.418 -11.498 4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.917 -12.321 4.128 1.00 0.00 H new ATOM 148 N ALA A 11 -7.915 -9.798 0.028 1.00 0.00 N ATOM 149 CA ALA A 11 -7.718 -9.209 -1.285 1.00 0.00 C ATOM 150 C ALA A 11 -7.974 -7.702 -1.207 1.00 0.00 C ATOM 151 O ALA A 11 -7.464 -6.938 -2.024 1.00 0.00 O ATOM 152 CB ALA A 11 -8.629 -9.903 -2.299 1.00 0.00 C ATOM 0 H ALA A 11 -8.783 -10.323 0.134 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.690 -9.352 -1.619 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.481 -9.460 -3.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.387 -10.965 -2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.669 -9.779 -1.998 1.00 0.00 H new ATOM 158 N LEU A 12 -8.768 -7.320 -0.216 1.00 0.00 N ATOM 159 CA LEU A 12 -9.099 -5.919 -0.020 1.00 0.00 C ATOM 160 C LEU A 12 -7.895 -5.195 0.585 1.00 0.00 C ATOM 161 O LEU A 12 -7.755 -3.982 0.433 1.00 0.00 O ATOM 162 CB LEU A 12 -10.379 -5.781 0.807 1.00 0.00 C ATOM 163 CG LEU A 12 -11.425 -4.805 0.266 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.742 -5.522 -0.031 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.617 -3.624 1.220 1.00 0.00 C ATOM 0 H LEU A 12 -9.191 -7.957 0.459 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.312 -5.441 -0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.840 -6.765 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.105 -5.467 1.814 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.060 -4.401 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.468 -4.805 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.573 -6.300 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.125 -5.973 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.366 -2.945 0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.950 -3.991 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.672 -3.094 1.337 1.00 0.00 H new ATOM 177 N LEU A 13 -7.056 -5.969 1.258 1.00 0.00 N ATOM 178 CA LEU A 13 -5.868 -5.415 1.886 1.00 0.00 C ATOM 179 C LEU A 13 -4.822 -5.113 0.812 1.00 0.00 C ATOM 180 O LEU A 13 -3.951 -4.267 1.010 1.00 0.00 O ATOM 181 CB LEU A 13 -5.364 -6.345 2.991 1.00 0.00 C ATOM 182 CG LEU A 13 -5.740 -5.953 4.422 1.00 0.00 C ATOM 183 CD1 LEU A 13 -6.478 -7.093 5.127 1.00 0.00 C ATOM 184 CD2 LEU A 13 -4.508 -5.497 5.207 1.00 0.00 C ATOM 0 H LEU A 13 -7.175 -6.974 1.382 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.102 -4.471 2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.747 -7.347 2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.277 -6.400 2.924 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.425 -5.106 4.375 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.734 -6.788 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.390 -7.330 4.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.837 -7.974 5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.803 -5.224 6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.781 -6.308 5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.062 -4.633 4.714 1.00 0.00 H new ATOM 196 N LYS A 14 -4.941 -5.821 -0.301 1.00 0.00 N ATOM 197 CA LYS A 14 -4.017 -5.639 -1.406 1.00 0.00 C ATOM 198 C LYS A 14 -4.346 -4.332 -2.131 1.00 0.00 C ATOM 199 O LYS A 14 -3.485 -3.749 -2.788 1.00 0.00 O ATOM 200 CB LYS A 14 -4.024 -6.868 -2.319 1.00 0.00 C ATOM 201 CG LYS A 14 -3.162 -6.633 -3.561 1.00 0.00 C ATOM 202 CD LYS A 14 -4.008 -6.115 -4.726 1.00 0.00 C ATOM 203 CE LYS A 14 -3.121 -5.573 -5.849 1.00 0.00 C ATOM 204 NZ LYS A 14 -3.389 -6.294 -7.114 1.00 0.00 N ATOM 0 H LYS A 14 -5.664 -6.522 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.995 -5.551 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.651 -7.734 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.047 -7.096 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.375 -5.915 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.671 -7.563 -3.849 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.636 -6.919 -5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.676 -5.329 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.306 -4.507 -5.985 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.071 -5.682 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.779 -5.914 -7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.190 -7.307 -6.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.386 -6.168 -7.381 1.00 0.00 H new ATOM 217 N ALA A 15 -5.594 -3.912 -1.989 1.00 0.00 N ATOM 218 CA ALA A 15 -6.048 -2.685 -2.622 1.00 0.00 C ATOM 219 C ALA A 15 -5.492 -1.484 -1.854 1.00 0.00 C ATOM 220 O ALA A 15 -5.351 -0.398 -2.412 1.00 0.00 O ATOM 221 CB ALA A 15 -7.576 -2.679 -2.686 1.00 0.00 C ATOM 0 H ALA A 15 -6.306 -4.400 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.678 -2.622 -3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.917 -1.759 -3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.919 -3.535 -3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.983 -2.739 -1.676 1.00 0.00 H new ATOM 227 N LEU A 16 -5.190 -1.721 -0.586 1.00 0.00 N ATOM 228 CA LEU A 16 -4.653 -0.673 0.265 1.00 0.00 C ATOM 229 C LEU A 16 -3.187 -0.428 -0.100 1.00 0.00 C ATOM 230 O LEU A 16 -2.663 0.662 0.118 1.00 0.00 O ATOM 231 CB LEU A 16 -4.872 -1.013 1.740 1.00 0.00 C ATOM 232 CG LEU A 16 -6.140 -0.444 2.379 1.00 0.00 C ATOM 233 CD1 LEU A 16 -7.345 -1.347 2.106 1.00 0.00 C ATOM 234 CD2 LEU A 16 -5.937 -0.196 3.874 1.00 0.00 C ATOM 0 H LEU A 16 -5.307 -2.624 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.185 0.264 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.893 -2.098 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.012 -0.655 2.306 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.350 0.521 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.233 -0.919 2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.502 -1.428 1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.159 -2.337 2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.854 0.208 4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.688 -1.135 4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.124 0.516 4.018 1.00 0.00 H new ATOM 246 N TYR A 17 -2.566 -1.464 -0.646 1.00 0.00 N ATOM 247 CA TYR A 17 -1.170 -1.376 -1.042 1.00 0.00 C ATOM 248 C TYR A 17 -1.016 -0.563 -2.329 1.00 0.00 C ATOM 249 O TYR A 17 0.061 -0.040 -2.611 1.00 0.00 O ATOM 250 CB TYR A 17 -0.715 -2.813 -1.302 1.00 0.00 C ATOM 251 CG TYR A 17 0.607 -3.178 -0.623 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.794 -2.654 -1.094 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.612 -4.033 0.461 1.00 0.00 C ATOM 254 CE1 TYR A 17 3.036 -2.999 -0.455 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.855 -4.377 1.100 1.00 0.00 C ATOM 256 CZ TYR A 17 3.006 -3.843 0.611 1.00 0.00 C ATOM 257 OH TYR A 17 4.180 -4.169 1.215 1.00 0.00 O ATOM 0 H TYR A 17 -3.004 -2.368 -0.823 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.581 -0.885 -0.268 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.490 -3.497 -0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.613 -2.963 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.790 -1.985 -1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.316 -4.444 0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.972 -2.597 -0.814 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.873 -5.044 1.949 1.00 0.00 H new ATOM 0 HH TYR A 17 4.005 -4.779 1.962 1.00 0.00 H new ATOM 267 N GLY A 18 -2.108 -0.483 -3.075 1.00 0.00 N ATOM 268 CA GLY A 18 -2.108 0.257 -4.325 1.00 0.00 C ATOM 269 C GLY A 18 -2.007 1.763 -4.071 1.00 0.00 C ATOM 270 O GLY A 18 -1.673 2.527 -4.975 1.00 0.00 O ATOM 0 H GLY A 18 -2.999 -0.919 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.272 -0.068 -4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.020 0.039 -4.881 1.00 0.00 H new ATOM 345 N HIS A 24 4.837 6.425 -5.690 1.00 0.00 N ATOM 346 CA HIS A 24 5.991 6.165 -6.534 1.00 0.00 C ATOM 347 C HIS A 24 5.997 7.143 -7.710 1.00 0.00 C ATOM 348 O HIS A 24 7.035 7.370 -8.329 1.00 0.00 O ATOM 349 CB HIS A 24 6.017 4.701 -6.981 1.00 0.00 C ATOM 350 CG HIS A 24 6.928 3.825 -6.155 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.715 2.467 -5.992 1.00 0.00 N ATOM 352 CD2 HIS A 24 8.055 4.125 -5.449 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.677 1.982 -5.220 1.00 0.00 C ATOM 354 NE2 HIS A 24 8.507 3.011 -4.884 1.00 0.00 N ATOM 0 HA HIS A 24 6.907 6.328 -5.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.005 4.300 -6.936 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.332 4.655 -8.023 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.504 5.103 -5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.785 0.953 -4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.337 2.937 -4.296 1.00 0.00 H new ATOM 362 N LYS A 25 4.824 7.698 -7.983 1.00 0.00 N ATOM 363 CA LYS A 25 4.681 8.647 -9.073 1.00 0.00 C ATOM 364 C LYS A 25 5.083 10.040 -8.588 1.00 0.00 C ATOM 365 O LYS A 25 5.338 10.934 -9.394 1.00 0.00 O ATOM 366 CB LYS A 25 3.269 8.584 -9.658 1.00 0.00 C ATOM 367 CG LYS A 25 3.121 9.541 -10.841 1.00 0.00 C ATOM 368 CD LYS A 25 2.536 10.882 -10.392 1.00 0.00 C ATOM 369 CE LYS A 25 3.045 12.025 -11.273 1.00 0.00 C ATOM 370 NZ LYS A 25 2.251 12.112 -12.518 1.00 0.00 N ATOM 0 H LYS A 25 3.965 7.508 -7.468 1.00 0.00 H new ATOM 0 HA LYS A 25 5.352 8.388 -9.892 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.050 7.566 -9.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.541 8.838 -8.887 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.093 9.702 -11.307 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.476 9.093 -11.597 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.448 10.841 -10.436 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.806 11.071 -9.353 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.983 12.967 -10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.096 11.865 -11.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.609 12.893 -13.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.331 11.219 -13.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.253 12.286 -12.282 1.00 0.00 H new ATOM 383 N ARG A 26 5.128 10.183 -7.271 1.00 0.00 N ATOM 384 CA ARG A 26 5.496 11.453 -6.668 1.00 0.00 C ATOM 385 C ARG A 26 7.017 11.614 -6.655 1.00 0.00 C ATOM 386 O ARG A 26 7.526 12.725 -6.510 1.00 0.00 O ATOM 387 CB ARG A 26 4.967 11.555 -5.236 1.00 0.00 C ATOM 388 CG ARG A 26 3.800 12.540 -5.150 1.00 0.00 C ATOM 389 CD ARG A 26 2.875 12.195 -3.981 1.00 0.00 C ATOM 390 NE ARG A 26 2.931 13.265 -2.960 1.00 0.00 N ATOM 391 CZ ARG A 26 2.132 13.313 -1.872 1.00 0.00 C ATOM 392 NH1 ARG A 26 1.208 12.353 -1.655 1.00 0.00 N ATOM 393 NH2 ARG A 26 2.268 14.315 -1.023 1.00 0.00 N ATOM 0 H ARG A 26 4.916 9.440 -6.605 1.00 0.00 H new ATOM 0 HA ARG A 26 5.049 12.247 -7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.644 10.572 -4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.768 11.877 -4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.183 13.553 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.235 12.523 -6.082 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.852 12.075 -4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.172 11.244 -3.540 1.00 0.00 H new ATOM 0 HE ARG A 26 3.615 14.012 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.108 11.582 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.609 12.398 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.968 15.037 -1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.673 14.367 -0.196 1.00 0.00 H new ATOM 406 N HIS A 27 7.701 10.490 -6.810 1.00 0.00 N ATOM 407 CA HIS A 27 9.154 10.494 -6.820 1.00 0.00 C ATOM 408 C HIS A 27 9.657 11.332 -7.996 1.00 0.00 C ATOM 409 O HIS A 27 10.808 11.769 -8.004 1.00 0.00 O ATOM 410 CB HIS A 27 9.701 9.064 -6.832 1.00 0.00 C ATOM 411 CG HIS A 27 10.098 8.571 -8.202 1.00 0.00 C ATOM 412 ND1 HIS A 27 11.257 7.849 -8.432 1.00 0.00 N ATOM 413 CD2 HIS A 27 9.480 8.703 -9.411 1.00 0.00 C ATOM 414 CE1 HIS A 27 11.323 7.564 -9.725 1.00 0.00 C ATOM 415 NE2 HIS A 27 10.221 8.095 -10.330 1.00 0.00 N ATOM 0 H HIS A 27 7.276 9.571 -6.930 1.00 0.00 H new ATOM 0 HA HIS A 27 9.527 10.956 -5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.568 9.012 -6.173 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.947 8.394 -6.420 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.546 9.215 -9.590 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.110 7.009 -10.214 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.002 8.035 -11.324 1.00 0.00 H new ATOM 423 N LYS A 28 8.773 11.529 -8.962 1.00 0.00 N ATOM 424 CA LYS A 28 9.113 12.308 -10.141 1.00 0.00 C ATOM 425 C LYS A 28 9.290 13.774 -9.746 1.00 0.00 C ATOM 426 O LYS A 28 9.995 14.522 -10.421 1.00 0.00 O ATOM 427 CB LYS A 28 8.077 12.088 -11.245 1.00 0.00 C ATOM 428 CG LYS A 28 8.359 12.990 -12.449 1.00 0.00 C ATOM 429 CD LYS A 28 7.769 14.386 -12.238 1.00 0.00 C ATOM 430 CE LYS A 28 6.872 14.784 -13.412 1.00 0.00 C ATOM 431 NZ LYS A 28 5.853 15.764 -12.976 1.00 0.00 N ATOM 0 H LYS A 28 7.821 11.163 -8.953 1.00 0.00 H new ATOM 0 HA LYS A 28 10.064 11.974 -10.557 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.089 11.044 -11.557 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.079 12.293 -10.858 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.435 13.066 -12.607 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.935 12.544 -13.349 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.193 14.406 -11.313 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.574 15.112 -12.128 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.477 15.211 -14.211 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.383 13.899 -13.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.253 16.024 -13.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.264 15.344 -12.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.325 16.615 -12.608 1.00 0.00 H new ATOM 444 N THR A 29 8.637 14.142 -8.653 1.00 0.00 N ATOM 445 CA THR A 29 8.713 15.507 -8.160 1.00 0.00 C ATOM 446 C THR A 29 10.064 15.756 -7.487 1.00 0.00 C ATOM 447 O THR A 29 10.527 16.895 -7.419 1.00 0.00 O ATOM 448 CB THR A 29 7.520 15.741 -7.232 1.00 0.00 C ATOM 449 OG1 THR A 29 6.384 15.586 -8.079 1.00 0.00 O ATOM 450 CG2 THR A 29 7.429 17.190 -6.748 1.00 0.00 C ATOM 0 H THR A 29 8.053 13.519 -8.095 1.00 0.00 H new ATOM 0 HA THR A 29 8.654 16.227 -8.977 1.00 0.00 H new ATOM 0 HB THR A 29 7.594 15.075 -6.372 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.566 15.720 -7.557 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.565 17.301 -6.093 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.335 17.448 -6.200 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.322 17.854 -7.606 1.00 0.00 H new ATOM 458 N ASP A 30 10.659 14.674 -7.008 1.00 0.00 N ATOM 459 CA ASP A 30 11.949 14.762 -6.344 1.00 0.00 C ATOM 460 C ASP A 30 13.044 14.973 -7.391 1.00 0.00 C ATOM 461 O ASP A 30 14.128 15.457 -7.071 1.00 0.00 O ATOM 462 CB ASP A 30 12.265 13.473 -5.582 1.00 0.00 C ATOM 463 CG ASP A 30 13.750 13.232 -5.307 1.00 0.00 C ATOM 464 OD1 ASP A 30 14.455 14.111 -4.791 1.00 0.00 O ATOM 465 OD2 ASP A 30 14.186 12.068 -5.651 1.00 0.00 O ATOM 0 H ASP A 30 10.272 13.732 -7.066 1.00 0.00 H new ATOM 0 HA ASP A 30 11.911 15.596 -5.643 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.733 13.491 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.874 12.628 -6.149 1.00 0.00 H new ATOM 471 N SER A 31 12.722 14.599 -8.620 1.00 0.00 N ATOM 472 CA SER A 31 13.666 14.741 -9.716 1.00 0.00 C ATOM 473 C SER A 31 14.106 16.200 -9.843 1.00 0.00 C ATOM 474 O SER A 31 15.135 16.492 -10.451 1.00 0.00 O ATOM 475 CB SER A 31 13.057 14.254 -11.033 1.00 0.00 C ATOM 476 OG SER A 31 13.870 13.267 -11.663 1.00 0.00 O ATOM 0 H SER A 31 11.821 14.198 -8.882 1.00 0.00 H new ATOM 0 HA SER A 31 14.538 14.124 -9.499 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.066 13.841 -10.844 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.926 15.100 -11.707 1.00 0.00 H new ATOM 0 HG SER A 31 13.447 12.980 -12.499 1.00 0.00 H new ATOM 482 N PHE A 32 13.304 17.079 -9.259 1.00 0.00 N ATOM 483 CA PHE A 32 13.597 18.501 -9.299 1.00 0.00 C ATOM 484 C PHE A 32 14.735 18.854 -8.338 1.00 0.00 C ATOM 485 O PHE A 32 15.287 19.951 -8.400 1.00 0.00 O ATOM 486 CB PHE A 32 12.328 19.233 -8.856 1.00 0.00 C ATOM 487 CG PHE A 32 12.593 20.516 -8.067 1.00 0.00 C ATOM 488 CD1 PHE A 32 13.048 20.446 -6.787 1.00 0.00 C ATOM 489 CD2 PHE A 32 12.371 21.727 -8.645 1.00 0.00 C ATOM 490 CE1 PHE A 32 13.294 21.637 -6.054 1.00 0.00 C ATOM 491 CE2 PHE A 32 12.616 22.919 -7.912 1.00 0.00 C ATOM 492 CZ PHE A 32 13.072 22.849 -6.632 1.00 0.00 C ATOM 0 H PHE A 32 12.452 16.833 -8.756 1.00 0.00 H new ATOM 0 HA PHE A 32 13.903 18.789 -10.305 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.735 19.477 -9.738 1.00 0.00 H new ATOM 0 HB3 PHE A 32 11.728 18.560 -8.244 1.00 0.00 H new ATOM 0 HD1 PHE A 32 13.222 19.484 -6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 32 12.009 21.782 -9.661 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.657 21.581 -5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.440 23.881 -8.371 1.00 0.00 H new ATOM 0 HZ PHE A 32 13.258 23.755 -6.075 1.00 0.00 H new ATOM 502 N VAL A 33 15.052 17.902 -7.473 1.00 0.00 N ATOM 503 CA VAL A 33 16.115 18.097 -6.501 1.00 0.00 C ATOM 504 C VAL A 33 17.455 18.204 -7.231 1.00 0.00 C ATOM 505 O VAL A 33 18.438 18.681 -6.666 1.00 0.00 O ATOM 506 CB VAL A 33 16.087 16.974 -5.462 1.00 0.00 C ATOM 507 CG1 VAL A 33 17.402 16.917 -4.681 1.00 0.00 C ATOM 508 CG2 VAL A 33 14.894 17.130 -4.517 1.00 0.00 C ATOM 0 H VAL A 33 14.591 16.993 -7.425 1.00 0.00 H new ATOM 0 HA VAL A 33 15.967 19.029 -5.956 1.00 0.00 H new ATOM 0 HB VAL A 33 15.971 16.029 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 33 17.356 16.111 -3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.227 16.735 -5.370 1.00 0.00 H new ATOM 0 HG13 VAL A 33 17.561 17.865 -4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 14.898 16.319 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 33 14.964 18.085 -3.997 1.00 0.00 H new ATOM 0 HG23 VAL A 33 13.968 17.097 -5.091 1.00 0.00 H new ATOM 518 N GLY A 34 17.452 17.751 -8.477 1.00 0.00 N ATOM 519 CA GLY A 34 18.655 17.789 -9.289 1.00 0.00 C ATOM 520 C GLY A 34 18.915 19.203 -9.817 1.00 0.00 C ATOM 521 O GLY A 34 19.989 19.482 -10.348 1.00 0.00 O ATOM 0 H GLY A 34 16.635 17.356 -8.943 1.00 0.00 H new ATOM 0 HA2 GLY A 34 19.508 17.455 -8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 34 18.556 17.097 -10.125 1.00 0.00 H new ATOM 525 N LEU A 35 17.914 20.054 -9.654 1.00 0.00 N ATOM 526 CA LEU A 35 18.021 21.431 -10.108 1.00 0.00 C ATOM 527 C LEU A 35 19.016 22.179 -9.219 1.00 0.00 C ATOM 528 O LEU A 35 19.502 23.247 -9.589 1.00 0.00 O ATOM 529 CB LEU A 35 16.639 22.084 -10.169 1.00 0.00 C ATOM 530 CG LEU A 35 16.541 23.373 -10.988 1.00 0.00 C ATOM 531 CD1 LEU A 35 16.156 23.072 -12.438 1.00 0.00 C ATOM 532 CD2 LEU A 35 15.581 24.366 -10.334 1.00 0.00 C ATOM 0 H LEU A 35 17.025 19.818 -9.214 1.00 0.00 H new ATOM 0 HA LEU A 35 18.410 21.468 -11.125 1.00 0.00 H new ATOM 0 HB2 LEU A 35 15.935 21.361 -10.581 1.00 0.00 H new ATOM 0 HB3 LEU A 35 16.315 22.299 -9.151 1.00 0.00 H new ATOM 0 HG LEU A 35 17.525 23.842 -11.007 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.093 24.005 -12.999 1.00 0.00 H new ATOM 0 HD12 LEU A 35 16.911 22.428 -12.889 1.00 0.00 H new ATOM 0 HD13 LEU A 35 15.189 22.569 -12.461 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.530 25.273 -10.936 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.589 23.920 -10.264 1.00 0.00 H new ATOM 0 HD23 LEU A 35 15.939 24.614 -9.335 1.00 0.00 H new ATOM 544 N MET A 36 19.289 21.591 -8.064 1.00 0.00 N ATOM 545 CA MET A 36 20.218 22.189 -7.121 1.00 0.00 C ATOM 546 C MET A 36 21.662 22.039 -7.601 1.00 0.00 C ATOM 547 O MET A 36 21.915 21.965 -8.803 1.00 0.00 O ATOM 548 CB MET A 36 20.061 21.517 -5.755 1.00 0.00 C ATOM 549 CG MET A 36 20.442 22.477 -4.625 1.00 0.00 C ATOM 550 SD MET A 36 21.563 21.672 -3.492 1.00 0.00 S ATOM 551 CE MET A 36 22.691 23.015 -3.165 1.00 0.00 C ATOM 0 H MET A 36 18.883 20.706 -7.760 1.00 0.00 H new ATOM 0 HA MET A 36 19.991 23.252 -7.042 1.00 0.00 H new ATOM 0 HB2 MET A 36 19.031 21.187 -5.624 1.00 0.00 H new ATOM 0 HB3 MET A 36 20.689 20.627 -5.709 1.00 0.00 H new ATOM 0 HG2 MET A 36 20.909 23.371 -5.038 1.00 0.00 H new ATOM 0 HG3 MET A 36 19.547 22.801 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 36 23.461 22.682 -2.470 1.00 0.00 H new ATOM 0 HE2 MET A 36 23.157 23.334 -4.097 1.00 0.00 H new ATOM 0 HE3 MET A 36 22.145 23.851 -2.728 1.00 0.00 H new