USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 10 LYS NZ :NH3+ -112:sc= -0.566 (180deg=-1.46!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -8.12! C(o=-8.1!,f=-14!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.7!) USER MOD Single : A 18 GLN : amide:sc= -0.847 X(o=-0.85,f=-0.68) USER MOD Single : A 19 HIS : no HD1:sc= -3.42! C(o=-3.4!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 9.833 1.584 -5.130 1.00 0.00 N ATOM 80 CA ASP A 6 9.987 1.468 -6.571 1.00 0.00 C ATOM 81 C ASP A 6 10.042 -0.012 -6.956 1.00 0.00 C ATOM 82 O ASP A 6 9.500 -0.410 -7.985 1.00 0.00 O ATOM 83 CB ASP A 6 11.285 2.128 -7.041 1.00 0.00 C ATOM 84 CG ASP A 6 11.394 2.335 -8.553 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.876 3.319 -9.101 1.00 0.00 O ATOM 86 OD2 ASP A 6 12.053 1.423 -9.182 1.00 0.00 O ATOM 0 HA ASP A 6 9.139 1.965 -7.042 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.382 3.096 -6.549 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.126 1.517 -6.711 1.00 0.00 H new ATOM 92 N VAL A 7 10.703 -0.787 -6.107 1.00 0.00 N ATOM 93 CA VAL A 7 10.836 -2.214 -6.346 1.00 0.00 C ATOM 94 C VAL A 7 9.487 -2.779 -6.798 1.00 0.00 C ATOM 95 O VAL A 7 8.480 -2.615 -6.111 1.00 0.00 O ATOM 96 CB VAL A 7 11.386 -2.905 -5.097 1.00 0.00 C ATOM 97 CG1 VAL A 7 12.655 -2.210 -4.600 1.00 0.00 C ATOM 98 CG2 VAL A 7 10.327 -2.966 -3.994 1.00 0.00 C ATOM 0 H VAL A 7 11.152 -0.453 -5.254 1.00 0.00 H new ATOM 0 HA VAL A 7 11.552 -2.402 -7.146 1.00 0.00 H new ATOM 0 HB VAL A 7 11.648 -3.928 -5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.025 -2.721 -3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.416 -2.241 -5.380 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.429 -1.172 -4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.743 -3.462 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.020 -1.954 -3.728 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.462 -3.525 -4.351 1.00 0.00 H new ATOM 108 N GLY A 8 9.512 -3.433 -7.949 1.00 0.00 N ATOM 109 CA GLY A 8 8.304 -4.024 -8.500 1.00 0.00 C ATOM 110 C GLY A 8 7.761 -3.182 -9.657 1.00 0.00 C ATOM 111 O GLY A 8 6.559 -3.187 -9.923 1.00 0.00 O ATOM 0 H GLY A 8 10.349 -3.567 -8.516 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.516 -5.035 -8.849 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.547 -4.108 -7.720 1.00 0.00 H new ATOM 115 N ILE A 9 8.671 -2.479 -10.315 1.00 0.00 N ATOM 116 CA ILE A 9 8.298 -1.635 -11.436 1.00 0.00 C ATOM 117 C ILE A 9 8.703 -2.321 -12.742 1.00 0.00 C ATOM 118 O ILE A 9 8.373 -1.843 -13.827 1.00 0.00 O ATOM 119 CB ILE A 9 8.888 -0.233 -11.271 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.809 0.770 -10.858 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.624 0.207 -12.538 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.329 1.722 -9.777 1.00 0.00 C ATOM 0 H ILE A 9 9.666 -2.477 -10.093 1.00 0.00 H new ATOM 0 HA ILE A 9 7.217 -1.500 -11.467 1.00 0.00 H new ATOM 0 HB ILE A 9 9.624 -0.265 -10.467 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.488 1.343 -11.728 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.934 0.236 -10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.033 1.207 -12.392 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.435 -0.490 -12.748 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.929 0.218 -13.377 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.542 2.424 -9.502 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.627 1.148 -8.899 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.189 2.272 -10.160 1.00 0.00 H new ATOM 134 N LYS A 10 9.412 -3.431 -12.596 1.00 0.00 N ATOM 135 CA LYS A 10 9.864 -4.188 -13.750 1.00 0.00 C ATOM 136 C LYS A 10 8.761 -4.204 -14.810 1.00 0.00 C ATOM 137 O LYS A 10 9.041 -4.140 -16.004 1.00 0.00 O ATOM 138 CB LYS A 10 10.331 -5.582 -13.327 1.00 0.00 C ATOM 139 CG LYS A 10 11.531 -5.496 -12.382 1.00 0.00 C ATOM 140 CD LYS A 10 11.343 -6.413 -11.172 1.00 0.00 C ATOM 141 CE LYS A 10 10.180 -5.937 -10.298 1.00 0.00 C ATOM 142 NZ LYS A 10 9.675 -7.045 -9.458 1.00 0.00 N ATOM 0 H LYS A 10 9.684 -3.824 -11.695 1.00 0.00 H new ATOM 0 HA LYS A 10 10.733 -3.709 -14.202 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.514 -6.109 -12.835 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.600 -6.163 -14.210 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.440 -5.774 -12.916 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.661 -4.467 -12.046 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.155 -7.432 -11.509 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.260 -6.436 -10.583 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.507 -5.113 -9.664 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.377 -5.555 -10.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.719 -7.310 -9.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.308 -7.865 -9.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.642 -6.740 -8.464 1.00 0.00 H new ATOM 155 N LEU A 11 7.527 -4.289 -14.332 1.00 0.00 N ATOM 156 CA LEU A 11 6.379 -4.313 -15.222 1.00 0.00 C ATOM 157 C LEU A 11 5.439 -3.160 -14.867 1.00 0.00 C ATOM 158 O LEU A 11 4.233 -3.361 -14.723 1.00 0.00 O ATOM 159 CB LEU A 11 5.709 -5.687 -15.193 1.00 0.00 C ATOM 160 CG LEU A 11 6.604 -6.864 -14.797 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.949 -6.797 -15.523 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.775 -6.934 -13.278 1.00 0.00 C ATOM 0 H LEU A 11 7.298 -4.342 -13.339 1.00 0.00 H new ATOM 0 HA LEU A 11 6.693 -4.160 -16.254 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.870 -5.645 -14.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.295 -5.888 -16.181 1.00 0.00 H new ATOM 0 HG LEU A 11 6.115 -7.787 -15.109 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.566 -7.644 -15.224 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.783 -6.830 -16.600 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.457 -5.868 -15.263 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.415 -7.779 -13.022 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.232 -6.011 -12.920 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.800 -7.062 -12.808 1.00 0.00 H new ATOM 174 N SER A 12 6.024 -1.980 -14.734 1.00 0.00 N ATOM 175 CA SER A 12 5.252 -0.795 -14.398 1.00 0.00 C ATOM 176 C SER A 12 4.509 -0.287 -15.635 1.00 0.00 C ATOM 177 O SER A 12 3.279 -0.280 -15.664 1.00 0.00 O ATOM 178 CB SER A 12 6.152 0.305 -13.830 1.00 0.00 C ATOM 179 OG SER A 12 5.643 1.607 -14.107 1.00 0.00 O ATOM 0 H SER A 12 7.024 -1.818 -14.853 1.00 0.00 H new ATOM 0 HA SER A 12 4.526 -1.065 -13.631 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.247 0.175 -12.752 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.152 0.209 -14.252 1.00 0.00 H new ATOM 0 HG SER A 12 6.244 2.281 -13.727 1.00 0.00 H new ATOM 185 N GLY A 13 5.285 0.127 -16.624 1.00 0.00 N ATOM 186 CA GLY A 13 4.715 0.636 -17.860 1.00 0.00 C ATOM 187 C GLY A 13 3.740 -0.373 -18.471 1.00 0.00 C ATOM 188 O GLY A 13 2.916 -0.015 -19.310 1.00 0.00 O ATOM 0 H GLY A 13 6.305 0.121 -16.595 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.197 1.576 -17.666 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.513 0.852 -18.571 1.00 0.00 H new ATOM 192 N ALA A 14 3.867 -1.615 -18.025 1.00 0.00 N ATOM 193 CA ALA A 14 3.008 -2.678 -18.517 1.00 0.00 C ATOM 194 C ALA A 14 1.767 -2.778 -17.626 1.00 0.00 C ATOM 195 O ALA A 14 0.670 -3.052 -18.112 1.00 0.00 O ATOM 196 CB ALA A 14 3.795 -3.989 -18.569 1.00 0.00 C ATOM 0 H ALA A 14 4.552 -1.908 -17.328 1.00 0.00 H new ATOM 0 HA ALA A 14 2.671 -2.460 -19.530 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.150 -4.786 -18.938 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.649 -3.875 -19.237 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.148 -4.242 -17.569 1.00 0.00 H new ATOM 202 N GLN A 15 1.982 -2.551 -16.340 1.00 0.00 N ATOM 203 CA GLN A 15 0.895 -2.612 -15.377 1.00 0.00 C ATOM 204 C GLN A 15 0.026 -1.356 -15.477 1.00 0.00 C ATOM 205 O GLN A 15 -0.290 -0.734 -14.465 1.00 0.00 O ATOM 206 CB GLN A 15 1.431 -2.796 -13.955 1.00 0.00 C ATOM 207 CG GLN A 15 1.400 -4.270 -13.545 1.00 0.00 C ATOM 208 CD GLN A 15 2.748 -4.705 -12.965 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.539 -3.904 -12.496 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.965 -6.016 -13.025 1.00 0.00 N ATOM 0 H GLN A 15 2.893 -2.324 -15.941 1.00 0.00 H new ATOM 0 HA GLN A 15 0.276 -3.478 -15.612 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.452 -2.420 -13.896 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.834 -2.208 -13.258 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.614 -4.430 -12.807 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.156 -4.887 -14.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.260 -6.632 -13.431 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.836 -6.406 -12.665 1.00 0.00 H new ATOM 219 N TYR A 16 -0.333 -1.021 -16.707 1.00 0.00 N ATOM 220 CA TYR A 16 -1.160 0.149 -16.952 1.00 0.00 C ATOM 221 C TYR A 16 -2.464 0.077 -16.156 1.00 0.00 C ATOM 222 O TYR A 16 -3.129 -0.958 -16.139 1.00 0.00 O ATOM 223 CB TYR A 16 -1.488 0.128 -18.446 1.00 0.00 C ATOM 224 CG TYR A 16 -2.588 -0.865 -18.828 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.537 -2.164 -18.367 1.00 0.00 C ATOM 226 CD2 TYR A 16 -3.633 -0.460 -19.634 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.572 -3.097 -18.726 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.668 -1.393 -19.993 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.587 -2.666 -19.521 1.00 0.00 C ATOM 230 OH TYR A 16 -5.566 -3.548 -19.860 1.00 0.00 O ATOM 0 H TYR A 16 -0.067 -1.539 -17.545 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.638 1.057 -16.650 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.792 1.128 -18.755 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.583 -0.116 -19.003 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.720 -2.481 -17.736 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.674 0.557 -19.995 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.543 -4.117 -18.372 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.491 -1.089 -20.623 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.226 -3.101 -20.430 1.00 0.00 H new ATOM 240 N GLN A 17 -2.789 1.188 -15.512 1.00 0.00 N ATOM 241 CA GLN A 17 -4.002 1.264 -14.715 1.00 0.00 C ATOM 242 C GLN A 17 -4.182 -0.018 -13.899 1.00 0.00 C ATOM 243 O GLN A 17 -5.293 -0.340 -13.480 1.00 0.00 O ATOM 244 CB GLN A 17 -5.223 1.529 -15.598 1.00 0.00 C ATOM 245 CG GLN A 17 -5.914 0.220 -15.985 1.00 0.00 C ATOM 246 CD GLN A 17 -6.530 0.316 -17.382 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.020 0.982 -18.268 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.651 -0.383 -17.529 1.00 0.00 N ATOM 0 H GLN A 17 -2.233 2.043 -15.526 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.907 2.101 -14.023 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.926 2.173 -15.069 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.917 2.063 -16.498 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.194 -0.597 -15.957 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.690 -0.014 -15.257 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.024 -0.919 -16.746 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.138 -0.383 -18.425 1.00 0.00 H new ATOM 257 N GLN A 18 -3.073 -0.715 -13.701 1.00 0.00 N ATOM 258 CA GLN A 18 -3.094 -1.956 -12.944 1.00 0.00 C ATOM 259 C GLN A 18 -3.198 -1.660 -11.446 1.00 0.00 C ATOM 260 O GLN A 18 -3.177 -2.577 -10.626 1.00 0.00 O ATOM 261 CB GLN A 18 -1.862 -2.807 -13.251 1.00 0.00 C ATOM 262 CG GLN A 18 -2.148 -4.291 -13.010 1.00 0.00 C ATOM 263 CD GLN A 18 -3.380 -4.748 -13.794 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.351 -4.915 -15.002 1.00 0.00 O ATOM 265 NE2 GLN A 18 -4.459 -4.939 -13.042 1.00 0.00 N ATOM 0 H GLN A 18 -2.154 -0.444 -14.051 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.972 -2.528 -13.244 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.559 -2.655 -14.287 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.029 -2.487 -12.625 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.283 -4.884 -13.307 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.305 -4.466 -11.946 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.414 -4.781 -12.035 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.332 -5.244 -13.471 1.00 0.00 H new ATOM 274 N HIS A 19 -3.306 -0.377 -11.133 1.00 0.00 N ATOM 275 CA HIS A 19 -3.413 0.049 -9.749 1.00 0.00 C ATOM 276 C HIS A 19 -2.457 -0.775 -8.883 1.00 0.00 C ATOM 277 O HIS A 19 -2.799 -1.155 -7.765 1.00 0.00 O ATOM 278 CB HIS A 19 -4.863 -0.025 -9.267 1.00 0.00 C ATOM 279 CG HIS A 19 -5.227 -1.338 -8.614 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.469 -1.458 -7.257 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.387 -2.583 -9.146 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.761 -2.723 -6.994 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.709 -3.419 -8.167 1.00 0.00 N ATOM 0 H HIS A 19 -3.322 0.381 -11.815 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.117 1.094 -9.663 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.041 0.783 -8.558 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.526 0.143 -10.115 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.271 -2.845 -10.187 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.998 -3.132 -6.023 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.888 -4.417 -8.274 1.00 0.00 H new ATOM 291 N GLY A 20 -1.278 -1.025 -9.433 1.00 0.00 N ATOM 292 CA GLY A 20 -0.270 -1.797 -8.725 1.00 0.00 C ATOM 293 C GLY A 20 1.083 -1.085 -8.752 1.00 0.00 C ATOM 294 O GLY A 20 1.685 -0.847 -7.705 1.00 0.00 O ATOM 0 H GLY A 20 -0.998 -0.707 -10.361 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.583 -1.951 -7.693 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.176 -2.783 -9.180 1.00 0.00 H new ATOM 298 N ARG A 21 1.524 -0.765 -9.959 1.00 0.00 N ATOM 299 CA ARG A 21 2.796 -0.085 -10.136 1.00 0.00 C ATOM 300 C ARG A 21 2.571 1.408 -10.384 1.00 0.00 C ATOM 301 O ARG A 21 2.812 2.231 -9.502 1.00 0.00 O ATOM 302 CB ARG A 21 3.579 -0.678 -11.309 1.00 0.00 C ATOM 303 CG ARG A 21 4.518 -1.789 -10.837 1.00 0.00 C ATOM 304 CD ARG A 21 3.814 -2.718 -9.845 1.00 0.00 C ATOM 305 NE ARG A 21 2.489 -3.112 -10.375 1.00 0.00 N ATOM 306 CZ ARG A 21 1.813 -4.210 -9.979 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.331 -5.035 -9.044 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.636 -4.467 -10.520 1.00 0.00 N ATOM 0 H ARG A 21 1.023 -0.964 -10.825 1.00 0.00 H new ATOM 0 HA ARG A 21 3.374 -0.221 -9.222 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.885 -1.074 -12.050 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.156 0.106 -11.799 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.867 -2.364 -11.695 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.399 -1.351 -10.368 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.423 -3.605 -9.669 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.696 -2.216 -8.884 1.00 0.00 H new ATOM 0 HE ARG A 21 2.061 -2.516 -11.084 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.241 -4.830 -8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.812 -5.863 -8.751 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.251 -3.839 -11.226 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.112 -5.293 -10.232 1.00 0.00 H new ATOM 321 N ALA A 22 2.111 1.712 -11.589 1.00 0.00 N ATOM 322 CA ALA A 22 1.849 3.092 -11.964 1.00 0.00 C ATOM 323 C ALA A 22 0.627 3.601 -11.198 1.00 0.00 C ATOM 324 O ALA A 22 0.417 4.808 -11.089 1.00 0.00 O ATOM 325 CB ALA A 22 1.667 3.182 -13.480 1.00 0.00 C ATOM 0 H ALA A 22 1.913 1.027 -12.318 1.00 0.00 H new ATOM 0 HA ALA A 22 2.692 3.729 -11.698 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.470 4.216 -13.762 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.574 2.836 -13.976 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.827 2.557 -13.783 1.00 0.00 H new ATOM 331 N LEU A 23 -0.148 2.656 -10.686 1.00 0.00 N ATOM 332 CA LEU A 23 -1.343 2.994 -9.934 1.00 0.00 C ATOM 333 C LEU A 23 -2.537 3.071 -10.887 1.00 0.00 C ATOM 334 O LEU A 23 -2.398 2.815 -12.082 1.00 0.00 O ATOM 335 CB LEU A 23 -1.122 4.272 -9.121 1.00 0.00 C ATOM 336 CG LEU A 23 -1.587 5.573 -9.779 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.989 5.959 -9.299 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.574 6.696 -9.550 1.00 0.00 C ATOM 0 H LEU A 23 0.029 1.656 -10.778 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.566 2.215 -9.205 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.638 4.166 -8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.058 4.359 -8.900 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.648 5.409 -10.855 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.296 6.887 -9.781 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.692 5.167 -9.555 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.978 6.098 -8.218 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.929 7.609 -10.028 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.457 6.868 -8.480 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.387 6.412 -9.979 1.00 0.00 H new