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+ -153:sc= -0.101 (180deg=-0.297) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 15 GLN : amide:sc= -8.53! C(o=-8.5!,f=-10!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.215 X(o=-0.22,f=0) USER MOD Single : A 18 GLN : amide:sc= -3.12! C(o=-3.1!,f=-8.9!) USER MOD Single : A 19 HIS : no HD1:sc= -3.19! C(o=-3.2!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 10.160 -0.094 -4.900 1.00 0.00 N ATOM 80 CA ASP A 6 10.503 0.654 -6.096 1.00 0.00 C ATOM 81 C ASP A 6 11.068 -0.304 -7.147 1.00 0.00 C ATOM 82 O ASP A 6 11.093 0.015 -8.335 1.00 0.00 O ATOM 83 CB ASP A 6 11.568 1.712 -5.800 1.00 0.00 C ATOM 84 CG ASP A 6 11.040 3.141 -5.665 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.424 3.501 -4.650 1.00 0.00 O ATOM 86 OD2 ASP A 6 11.286 3.911 -6.670 1.00 0.00 O ATOM 0 HA ASP A 6 9.599 1.145 -6.456 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.081 1.441 -4.877 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.312 1.689 -6.596 1.00 0.00 H new ATOM 92 N VAL A 7 11.508 -1.460 -6.672 1.00 0.00 N ATOM 93 CA VAL A 7 12.072 -2.467 -7.554 1.00 0.00 C ATOM 94 C VAL A 7 10.938 -3.267 -8.199 1.00 0.00 C ATOM 95 O VAL A 7 11.186 -4.218 -8.937 1.00 0.00 O ATOM 96 CB VAL A 7 13.060 -3.346 -6.784 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.270 -4.685 -7.492 1.00 0.00 C ATOM 98 CG2 VAL A 7 14.391 -2.620 -6.575 1.00 0.00 C ATOM 0 H VAL A 7 11.485 -1.722 -5.686 1.00 0.00 H new ATOM 0 HA VAL A 7 12.637 -1.995 -8.358 1.00 0.00 H new ATOM 0 HB VAL A 7 12.632 -3.551 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.976 -5.290 -6.924 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.318 -5.211 -7.565 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.665 -4.509 -8.493 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.076 -3.266 -6.025 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.826 -2.371 -7.543 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.221 -1.705 -6.007 1.00 0.00 H new ATOM 108 N GLY A 8 9.717 -2.850 -7.896 1.00 0.00 N ATOM 109 CA GLY A 8 8.544 -3.516 -8.436 1.00 0.00 C ATOM 110 C GLY A 8 7.918 -2.693 -9.564 1.00 0.00 C ATOM 111 O GLY A 8 6.695 -2.627 -9.685 1.00 0.00 O ATOM 0 H GLY A 8 9.515 -2.060 -7.284 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.821 -4.502 -8.810 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.812 -3.670 -7.644 1.00 0.00 H new ATOM 115 N ILE A 9 8.784 -2.087 -10.362 1.00 0.00 N ATOM 116 CA ILE A 9 8.332 -1.271 -11.477 1.00 0.00 C ATOM 117 C ILE A 9 8.831 -1.884 -12.787 1.00 0.00 C ATOM 118 O ILE A 9 8.571 -1.350 -13.864 1.00 0.00 O ATOM 119 CB ILE A 9 8.752 0.186 -11.280 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.563 1.046 -10.844 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.428 0.737 -12.536 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.711 1.487 -9.386 1.00 0.00 C ATOM 0 H ILE A 9 9.797 -2.144 -10.259 1.00 0.00 H new ATOM 0 HA ILE A 9 7.243 -1.260 -11.524 1.00 0.00 H new ATOM 0 HB ILE A 9 9.488 0.223 -10.477 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.489 1.923 -11.487 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.638 0.482 -10.965 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.717 1.775 -12.368 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.315 0.145 -12.761 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.735 0.684 -13.375 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.853 2.097 -9.101 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.761 0.608 -8.743 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.624 2.071 -9.273 1.00 0.00 H new ATOM 134 N LYS A 10 9.540 -2.994 -12.652 1.00 0.00 N ATOM 135 CA LYS A 10 10.079 -3.685 -13.811 1.00 0.00 C ATOM 136 C LYS A 10 8.988 -3.811 -14.875 1.00 0.00 C ATOM 137 O LYS A 10 9.281 -3.854 -16.070 1.00 0.00 O ATOM 138 CB LYS A 10 10.695 -5.023 -13.400 1.00 0.00 C ATOM 139 CG LYS A 10 11.704 -4.836 -12.264 1.00 0.00 C ATOM 140 CD LYS A 10 11.512 -5.899 -11.180 1.00 0.00 C ATOM 141 CE LYS A 10 10.044 -5.995 -10.760 1.00 0.00 C ATOM 142 NZ LYS A 10 9.476 -7.303 -11.157 1.00 0.00 N ATOM 0 H LYS A 10 9.754 -3.433 -11.757 1.00 0.00 H new ATOM 0 HA LYS A 10 10.893 -3.110 -14.253 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.908 -5.708 -13.083 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.188 -5.479 -14.258 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.718 -4.894 -12.660 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.588 -3.843 -11.829 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.852 -6.866 -11.550 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.127 -5.655 -10.314 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.959 -5.868 -9.681 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.474 -5.189 -11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.450 -7.208 -11.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.919 -7.619 -12.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.659 -8.002 -10.409 1.00 0.00 H new ATOM 155 N LEU A 11 7.750 -3.869 -14.405 1.00 0.00 N ATOM 156 CA LEU A 11 6.613 -3.990 -15.302 1.00 0.00 C ATOM 157 C LEU A 11 5.582 -2.912 -14.960 1.00 0.00 C ATOM 158 O LEU A 11 4.397 -3.207 -14.815 1.00 0.00 O ATOM 159 CB LEU A 11 6.051 -5.412 -15.265 1.00 0.00 C ATOM 160 CG LEU A 11 7.060 -6.538 -15.502 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.723 -6.401 -16.875 1.00 0.00 C ATOM 162 CD2 LEU A 11 8.089 -6.600 -14.373 1.00 0.00 C ATOM 0 H LEU A 11 7.510 -3.834 -13.414 1.00 0.00 H new ATOM 0 HA LEU A 11 6.922 -3.821 -16.334 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.581 -5.571 -14.294 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.265 -5.491 -16.016 1.00 0.00 H new ATOM 0 HG LEU A 11 6.521 -7.485 -15.498 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.435 -7.214 -17.018 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.961 -6.446 -17.653 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.245 -5.446 -16.933 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.794 -7.409 -14.567 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.628 -5.654 -14.320 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.580 -6.781 -13.426 1.00 0.00 H new ATOM 174 N SER A 12 6.072 -1.687 -14.840 1.00 0.00 N ATOM 175 CA SER A 12 5.207 -0.565 -14.519 1.00 0.00 C ATOM 176 C SER A 12 4.437 -0.122 -15.764 1.00 0.00 C ATOM 177 O SER A 12 3.215 -0.249 -15.821 1.00 0.00 O ATOM 178 CB SER A 12 6.013 0.605 -13.950 1.00 0.00 C ATOM 179 OG SER A 12 5.446 1.864 -14.300 1.00 0.00 O ATOM 0 H SER A 12 7.056 -1.447 -14.959 1.00 0.00 H new ATOM 0 HA SER A 12 4.497 -0.888 -13.758 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.061 0.518 -12.865 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.037 0.553 -14.319 1.00 0.00 H new ATOM 0 HG SER A 12 5.988 2.585 -13.917 1.00 0.00 H new ATOM 185 N GLY A 13 5.183 0.387 -16.732 1.00 0.00 N ATOM 186 CA GLY A 13 4.587 0.849 -17.974 1.00 0.00 C ATOM 187 C GLY A 13 3.664 -0.218 -18.569 1.00 0.00 C ATOM 188 O GLY A 13 2.792 0.093 -19.377 1.00 0.00 O ATOM 0 H GLY A 13 6.197 0.490 -16.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.022 1.763 -17.793 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.372 1.096 -18.689 1.00 0.00 H new ATOM 192 N ALA A 14 3.889 -1.452 -18.144 1.00 0.00 N ATOM 193 CA ALA A 14 3.089 -2.566 -18.624 1.00 0.00 C ATOM 194 C ALA A 14 1.821 -2.680 -17.776 1.00 0.00 C ATOM 195 O ALA A 14 0.737 -2.920 -18.305 1.00 0.00 O ATOM 196 CB ALA A 14 3.927 -3.846 -18.596 1.00 0.00 C ATOM 0 H ALA A 14 4.614 -1.705 -17.472 1.00 0.00 H new ATOM 0 HA ALA A 14 2.781 -2.401 -19.656 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.327 -4.682 -18.956 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.800 -3.723 -19.237 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.252 -4.046 -17.575 1.00 0.00 H new ATOM 202 N GLN A 15 1.999 -2.502 -16.476 1.00 0.00 N ATOM 203 CA GLN A 15 0.882 -2.583 -15.550 1.00 0.00 C ATOM 204 C GLN A 15 -0.067 -1.401 -15.759 1.00 0.00 C ATOM 205 O GLN A 15 -0.339 -0.646 -14.827 1.00 0.00 O ATOM 206 CB GLN A 15 1.373 -2.642 -14.102 1.00 0.00 C ATOM 207 CG GLN A 15 0.968 -3.960 -13.440 1.00 0.00 C ATOM 208 CD GLN A 15 2.173 -4.890 -13.287 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.481 -5.379 -12.213 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.835 -5.108 -14.420 1.00 0.00 N ATOM 0 H GLN A 15 2.900 -2.302 -16.041 1.00 0.00 H new ATOM 0 HA GLN A 15 0.335 -3.504 -15.751 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.458 -2.537 -14.077 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.959 -1.806 -13.539 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.532 -3.760 -12.461 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.199 -4.450 -14.038 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.524 -4.667 -15.285 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.654 -5.716 -14.423 1.00 0.00 H new ATOM 219 N TYR A 16 -0.543 -1.276 -16.989 1.00 0.00 N ATOM 220 CA TYR A 16 -1.455 -0.198 -17.333 1.00 0.00 C ATOM 221 C TYR A 16 -2.707 -0.238 -16.453 1.00 0.00 C ATOM 222 O TYR A 16 -3.355 -1.277 -16.338 1.00 0.00 O ATOM 223 CB TYR A 16 -1.860 -0.436 -18.788 1.00 0.00 C ATOM 224 CG TYR A 16 -2.843 -1.593 -18.979 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.382 -2.894 -19.002 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.191 -1.337 -19.128 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.307 -3.983 -19.181 1.00 0.00 C ATOM 228 CE2 TYR A 16 -5.116 -2.425 -19.306 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.629 -3.694 -19.325 1.00 0.00 C ATOM 230 OH TYR A 16 -5.503 -4.723 -19.495 1.00 0.00 O ATOM 0 H TYR A 16 -0.314 -1.903 -17.760 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.978 0.771 -17.186 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.307 0.476 -19.184 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.964 -0.633 -19.376 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.327 -3.095 -18.886 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.552 -0.319 -19.111 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.960 -5.005 -19.201 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.173 -2.238 -19.422 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.412 -4.369 -19.583 1.00 0.00 H new ATOM 240 N GLN A 17 -3.009 0.906 -15.857 1.00 0.00 N ATOM 241 CA GLN A 17 -4.172 1.014 -14.993 1.00 0.00 C ATOM 242 C GLN A 17 -4.266 -0.205 -14.073 1.00 0.00 C ATOM 243 O GLN A 17 -5.339 -0.524 -13.565 1.00 0.00 O ATOM 244 CB GLN A 17 -5.453 1.180 -15.814 1.00 0.00 C ATOM 245 CG GLN A 17 -5.879 -0.148 -16.440 1.00 0.00 C ATOM 246 CD GLN A 17 -7.279 -0.044 -17.048 1.00 0.00 C ATOM 247 OE1 GLN A 17 -8.161 -0.844 -16.782 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.434 0.985 -17.876 1.00 0.00 N ATOM 0 H GLN A 17 -2.469 1.766 -15.955 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.058 1.904 -14.374 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.252 1.558 -15.176 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.294 1.921 -16.598 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.164 -0.436 -17.211 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.865 -0.932 -15.683 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.654 1.617 -18.055 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.333 1.142 -18.332 1.00 0.00 H new ATOM 257 N GLN A 18 -3.125 -0.854 -13.887 1.00 0.00 N ATOM 258 CA GLN A 18 -3.065 -2.032 -13.038 1.00 0.00 C ATOM 259 C GLN A 18 -3.191 -1.631 -11.566 1.00 0.00 C ATOM 260 O GLN A 18 -3.168 -2.486 -10.682 1.00 0.00 O ATOM 261 CB GLN A 18 -1.777 -2.820 -13.283 1.00 0.00 C ATOM 262 CG GLN A 18 -2.004 -4.319 -13.081 1.00 0.00 C ATOM 263 CD GLN A 18 -2.087 -5.047 -14.425 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.577 -4.596 -15.437 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.757 -6.195 -14.377 1.00 0.00 N ATOM 0 H GLN A 18 -2.236 -0.586 -14.309 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.903 -2.682 -13.291 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.421 -2.636 -14.297 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.999 -2.472 -12.604 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.191 -4.737 -12.487 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.924 -4.479 -12.519 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.159 -6.514 -13.496 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.869 -6.756 -15.222 1.00 0.00 H new ATOM 274 N HIS A 19 -3.321 -0.331 -11.349 1.00 0.00 N ATOM 275 CA HIS A 19 -3.451 0.193 -9.999 1.00 0.00 C ATOM 276 C HIS A 19 -2.538 -0.592 -9.054 1.00 0.00 C ATOM 277 O HIS A 19 -2.948 -0.960 -7.954 1.00 0.00 O ATOM 278 CB HIS A 19 -4.914 0.187 -9.552 1.00 0.00 C ATOM 279 CG HIS A 19 -5.339 -1.086 -8.859 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.666 -1.134 -7.515 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.487 -2.354 -9.337 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.994 -2.381 -7.209 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.883 -3.135 -8.340 1.00 0.00 N ATOM 0 H HIS A 19 -3.339 0.375 -12.085 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.130 1.234 -9.977 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.081 1.028 -8.879 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.550 0.344 -10.423 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.312 -2.670 -10.355 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.296 -2.737 -6.235 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.073 -4.135 -8.408 1.00 0.00 H new ATOM 291 N GLY A 20 -1.319 -0.825 -9.518 1.00 0.00 N ATOM 292 CA GLY A 20 -0.346 -1.560 -8.728 1.00 0.00 C ATOM 293 C GLY A 20 1.031 -0.898 -8.800 1.00 0.00 C ATOM 294 O GLY A 20 1.601 -0.528 -7.774 1.00 0.00 O ATOM 0 H GLY A 20 -0.983 -0.518 -10.431 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.676 -1.608 -7.690 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.279 -2.586 -9.089 1.00 0.00 H new ATOM 298 N ARG A 21 1.527 -0.769 -10.023 1.00 0.00 N ATOM 299 CA ARG A 21 2.826 -0.157 -10.242 1.00 0.00 C ATOM 300 C ARG A 21 2.705 1.368 -10.225 1.00 0.00 C ATOM 301 O ARG A 21 3.067 2.012 -9.241 1.00 0.00 O ATOM 302 CB ARG A 21 3.425 -0.600 -11.579 1.00 0.00 C ATOM 303 CG ARG A 21 4.499 -1.669 -11.372 1.00 0.00 C ATOM 304 CD ARG A 21 3.942 -3.066 -11.655 1.00 0.00 C ATOM 305 NE ARG A 21 2.698 -3.282 -10.882 1.00 0.00 N ATOM 306 CZ ARG A 21 2.651 -3.881 -9.673 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.782 -4.331 -9.088 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.484 -4.021 -9.073 1.00 0.00 N ATOM 0 H ARG A 21 1.052 -1.078 -10.871 1.00 0.00 H new ATOM 0 HA ARG A 21 3.485 -0.481 -9.436 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.637 -0.991 -12.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.857 0.260 -12.091 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.346 -1.471 -12.029 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.872 -1.622 -10.349 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.742 -3.177 -12.721 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.681 -3.822 -11.389 1.00 0.00 H new ATOM 0 HE ARG A 21 1.821 -2.958 -11.289 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.679 -4.219 -9.560 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.739 -4.783 -8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.635 -3.679 -9.523 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.431 -4.471 -8.159 1.00 0.00 H new ATOM 321 N ALA A 22 2.195 1.901 -11.326 1.00 0.00 N ATOM 322 CA ALA A 22 2.022 3.338 -11.450 1.00 0.00 C ATOM 323 C ALA A 22 0.865 3.788 -10.556 1.00 0.00 C ATOM 324 O ALA A 22 0.652 4.984 -10.364 1.00 0.00 O ATOM 325 CB ALA A 22 1.798 3.701 -12.919 1.00 0.00 C ATOM 0 H ALA A 22 1.896 1.363 -12.140 1.00 0.00 H new ATOM 0 HA ALA A 22 2.918 3.862 -11.118 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.668 4.779 -13.012 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.661 3.388 -13.507 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.905 3.195 -13.287 1.00 0.00 H new ATOM 331 N LEU A 23 0.148 2.804 -10.033 1.00 0.00 N ATOM 332 CA LEU A 23 -0.983 3.083 -9.163 1.00 0.00 C ATOM 333 C LEU A 23 -1.720 4.323 -9.674 1.00 0.00 C ATOM 334 O LEU A 23 -1.534 5.420 -9.149 1.00 0.00 O ATOM 335 CB LEU A 23 -0.524 3.196 -7.708 1.00 0.00 C ATOM 336 CG LEU A 23 0.104 4.531 -7.304 1.00 0.00 C ATOM 337 CD1 LEU A 23 -0.924 5.439 -6.626 1.00 0.00 C ATOM 338 CD2 LEU A 23 1.340 4.314 -6.431 1.00 0.00 C ATOM 0 H LEU A 23 0.328 1.813 -10.195 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.694 2.257 -9.185 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.382 3.011 -7.062 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.199 2.404 -7.513 1.00 0.00 H new ATOM 0 HG LEU A 23 0.435 5.040 -8.210 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.451 6.381 -6.349 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.747 5.634 -7.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.308 4.949 -5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.767 5.279 -6.158 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.057 3.774 -5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.079 3.734 -6.984 1.00 0.00 H new