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+ -155:sc= -1.81! (180deg=-2.26!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0863 USER MOD Single : A 15 GLN : amide:sc= -14.7! C(o=-15!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -4.13! C(o=-4.1!,f=-5.2!) USER MOD Single : A 18 GLN : amide:sc= -2.2! C(o=-2.2!,f=-2.5!) USER MOD Single : A 19 HIS : no HD1:sc= -3.83! C(o=-3.8!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 11.143 0.078 -5.124 1.00 0.00 N ATOM 80 CA ASP A 6 10.871 0.610 -6.448 1.00 0.00 C ATOM 81 C ASP A 6 11.585 -0.249 -7.494 1.00 0.00 C ATOM 82 O ASP A 6 12.023 0.259 -8.526 1.00 0.00 O ATOM 83 CB ASP A 6 11.387 2.044 -6.583 1.00 0.00 C ATOM 84 CG ASP A 6 10.367 3.132 -6.244 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.392 3.712 -5.148 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.507 3.381 -7.173 1.00 0.00 O ATOM 0 HA ASP A 6 9.792 0.599 -6.600 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.254 2.165 -5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.731 2.196 -7.606 1.00 0.00 H new ATOM 92 N VAL A 7 11.680 -1.536 -7.192 1.00 0.00 N ATOM 93 CA VAL A 7 12.333 -2.470 -8.094 1.00 0.00 C ATOM 94 C VAL A 7 11.271 -3.306 -8.810 1.00 0.00 C ATOM 95 O VAL A 7 11.598 -4.137 -9.658 1.00 0.00 O ATOM 96 CB VAL A 7 13.344 -3.321 -7.323 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.158 -4.808 -7.633 1.00 0.00 C ATOM 98 CG2 VAL A 7 14.776 -2.874 -7.620 1.00 0.00 C ATOM 0 H VAL A 7 11.316 -1.954 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 7 12.895 -1.934 -8.859 1.00 0.00 H new ATOM 0 HB VAL A 7 13.162 -3.175 -6.258 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.889 -5.391 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.152 -5.116 -7.348 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.300 -4.978 -8.700 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.475 -3.495 -7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.975 -2.976 -8.687 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.900 -1.832 -7.326 1.00 0.00 H new ATOM 108 N GLY A 8 10.022 -3.059 -8.445 1.00 0.00 N ATOM 109 CA GLY A 8 8.910 -3.778 -9.043 1.00 0.00 C ATOM 110 C GLY A 8 8.183 -2.908 -10.070 1.00 0.00 C ATOM 111 O GLY A 8 6.959 -2.968 -10.183 1.00 0.00 O ATOM 0 H GLY A 8 9.755 -2.370 -7.742 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.276 -4.685 -9.524 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.212 -4.088 -8.265 1.00 0.00 H new ATOM 115 N ILE A 9 8.966 -2.119 -10.792 1.00 0.00 N ATOM 116 CA ILE A 9 8.410 -1.238 -11.805 1.00 0.00 C ATOM 117 C ILE A 9 8.902 -1.682 -13.184 1.00 0.00 C ATOM 118 O ILE A 9 8.532 -1.091 -14.198 1.00 0.00 O ATOM 119 CB ILE A 9 8.731 0.222 -11.479 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.507 0.935 -10.899 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.290 0.948 -12.704 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.612 1.054 -9.377 1.00 0.00 C ATOM 0 H ILE A 9 9.980 -2.072 -10.695 1.00 0.00 H new ATOM 0 HA ILE A 9 7.322 -1.307 -11.816 1.00 0.00 H new ATOM 0 HB ILE A 9 9.507 0.239 -10.714 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.417 1.928 -11.340 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.603 0.386 -11.163 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.510 1.984 -12.444 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.205 0.455 -13.033 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.555 0.924 -13.508 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.730 1.564 -8.990 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.677 0.059 -8.938 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.504 1.624 -9.117 1.00 0.00 H new ATOM 134 N LYS A 10 9.727 -2.719 -13.179 1.00 0.00 N ATOM 135 CA LYS A 10 10.272 -3.248 -14.417 1.00 0.00 C ATOM 136 C LYS A 10 9.133 -3.485 -15.410 1.00 0.00 C ATOM 137 O LYS A 10 9.359 -3.539 -16.619 1.00 0.00 O ATOM 138 CB LYS A 10 11.116 -4.494 -14.140 1.00 0.00 C ATOM 139 CG LYS A 10 12.138 -4.230 -13.034 1.00 0.00 C ATOM 140 CD LYS A 10 12.210 -5.408 -12.060 1.00 0.00 C ATOM 141 CE LYS A 10 10.813 -5.797 -11.568 1.00 0.00 C ATOM 142 NZ LYS A 10 10.323 -6.992 -12.289 1.00 0.00 N ATOM 0 H LYS A 10 10.031 -3.207 -12.336 1.00 0.00 H new ATOM 0 HA LYS A 10 10.949 -2.527 -14.875 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.467 -5.320 -13.850 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.631 -4.798 -15.051 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.120 -4.058 -13.475 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.868 -3.323 -12.494 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.678 -6.262 -12.550 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.839 -5.144 -11.210 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.841 -5.998 -10.497 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.124 -4.966 -11.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.283 -7.001 -12.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.661 -6.967 -13.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.680 -7.850 -11.822 1.00 0.00 H new ATOM 155 N LEU A 11 7.933 -3.620 -14.865 1.00 0.00 N ATOM 156 CA LEU A 11 6.758 -3.849 -15.689 1.00 0.00 C ATOM 157 C LEU A 11 5.644 -2.893 -15.259 1.00 0.00 C ATOM 158 O LEU A 11 4.501 -3.308 -15.075 1.00 0.00 O ATOM 159 CB LEU A 11 6.353 -5.324 -15.646 1.00 0.00 C ATOM 160 CG LEU A 11 6.020 -5.888 -14.263 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.712 -6.682 -14.295 1.00 0.00 C ATOM 162 CD2 LEU A 11 7.181 -6.719 -13.714 1.00 0.00 C ATOM 0 H LEU A 11 7.749 -3.575 -13.863 1.00 0.00 H new ATOM 0 HA LEU A 11 6.978 -3.633 -16.734 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.485 -5.461 -16.291 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.163 -5.915 -16.072 1.00 0.00 H new ATOM 0 HG LEU A 11 5.873 -5.051 -13.580 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.499 -7.072 -13.300 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.898 -6.030 -14.611 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.807 -7.511 -14.997 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.917 -7.107 -12.730 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.385 -7.550 -14.389 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.069 -6.093 -13.630 1.00 0.00 H new ATOM 174 N SER A 12 6.017 -1.630 -15.110 1.00 0.00 N ATOM 175 CA SER A 12 5.064 -0.612 -14.705 1.00 0.00 C ATOM 176 C SER A 12 4.241 -0.155 -15.912 1.00 0.00 C ATOM 177 O SER A 12 3.045 -0.436 -15.994 1.00 0.00 O ATOM 178 CB SER A 12 5.773 0.583 -14.065 1.00 0.00 C ATOM 179 OG SER A 12 5.117 1.814 -14.357 1.00 0.00 O ATOM 0 H SER A 12 6.966 -1.289 -15.263 1.00 0.00 H new ATOM 0 HA SER A 12 4.397 -1.046 -13.961 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.816 0.443 -12.985 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.802 0.627 -14.422 1.00 0.00 H new ATOM 0 HG SER A 12 5.600 2.552 -13.929 1.00 0.00 H new ATOM 185 N GLY A 13 4.912 0.541 -16.817 1.00 0.00 N ATOM 186 CA GLY A 13 4.259 1.038 -18.015 1.00 0.00 C ATOM 187 C GLY A 13 3.407 -0.053 -18.668 1.00 0.00 C ATOM 188 O GLY A 13 2.465 0.246 -19.401 1.00 0.00 O ATOM 0 H GLY A 13 5.903 0.773 -16.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.631 1.893 -17.763 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.009 1.391 -18.723 1.00 0.00 H new ATOM 192 N ALA A 14 3.767 -1.294 -18.377 1.00 0.00 N ATOM 193 CA ALA A 14 3.047 -2.431 -18.926 1.00 0.00 C ATOM 194 C ALA A 14 1.727 -2.604 -18.174 1.00 0.00 C ATOM 195 O ALA A 14 0.653 -2.506 -18.766 1.00 0.00 O ATOM 196 CB ALA A 14 3.929 -3.678 -18.850 1.00 0.00 C ATOM 0 H ALA A 14 4.548 -1.538 -17.768 1.00 0.00 H new ATOM 0 HA ALA A 14 2.808 -2.264 -19.976 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.389 -4.531 -19.262 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.841 -3.514 -19.424 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.186 -3.879 -17.810 1.00 0.00 H new ATOM 202 N GLN A 15 1.848 -2.859 -16.879 1.00 0.00 N ATOM 203 CA GLN A 15 0.677 -3.047 -16.039 1.00 0.00 C ATOM 204 C GLN A 15 -0.452 -2.117 -16.487 1.00 0.00 C ATOM 205 O GLN A 15 -1.576 -2.562 -16.712 1.00 0.00 O ATOM 206 CB GLN A 15 1.019 -2.826 -14.565 1.00 0.00 C ATOM 207 CG GLN A 15 0.780 -4.098 -13.750 1.00 0.00 C ATOM 208 CD GLN A 15 2.048 -4.951 -13.680 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.053 -6.130 -13.994 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.121 -4.291 -13.254 1.00 0.00 N ATOM 0 H GLN A 15 2.740 -2.940 -16.391 1.00 0.00 H new ATOM 0 HA GLN A 15 0.337 -4.077 -16.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.061 -2.521 -14.472 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.412 -2.014 -14.165 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.459 -3.834 -12.742 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.027 -4.676 -14.200 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.048 -3.304 -13.007 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.017 -4.772 -13.174 1.00 0.00 H new ATOM 219 N TYR A 16 -0.113 -0.841 -16.604 1.00 0.00 N ATOM 220 CA TYR A 16 -1.084 0.156 -17.020 1.00 0.00 C ATOM 221 C TYR A 16 -2.348 0.084 -16.160 1.00 0.00 C ATOM 222 O TYR A 16 -2.960 -0.976 -16.039 1.00 0.00 O ATOM 223 CB TYR A 16 -1.446 -0.185 -18.467 1.00 0.00 C ATOM 224 CG TYR A 16 -2.589 -1.193 -18.602 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.877 -0.824 -18.267 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.334 -2.471 -19.056 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.953 -1.772 -18.393 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.411 -3.418 -19.183 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.667 -3.023 -18.845 1.00 0.00 C ATOM 230 OH TYR A 16 -5.685 -3.917 -18.964 1.00 0.00 O ATOM 0 H TYR A 16 0.821 -0.475 -16.418 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.671 1.159 -16.918 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.721 0.732 -18.988 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.563 -0.583 -18.967 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.077 0.176 -17.911 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.327 -2.761 -19.316 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.965 -1.496 -18.134 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.225 -4.420 -19.539 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.335 -4.769 -19.299 1.00 0.00 H new ATOM 240 N GLN A 17 -2.699 1.225 -15.586 1.00 0.00 N ATOM 241 CA GLN A 17 -3.880 1.304 -14.741 1.00 0.00 C ATOM 242 C GLN A 17 -4.092 -0.019 -14.001 1.00 0.00 C ATOM 243 O GLN A 17 -5.228 -0.427 -13.767 1.00 0.00 O ATOM 244 CB GLN A 17 -5.116 1.679 -15.560 1.00 0.00 C ATOM 245 CG GLN A 17 -5.775 0.435 -16.159 1.00 0.00 C ATOM 246 CD GLN A 17 -6.403 0.748 -17.519 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.867 1.494 -18.321 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.565 0.137 -17.732 1.00 0.00 N ATOM 0 H GLN A 17 -2.188 2.102 -15.689 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.723 2.090 -14.002 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.831 2.204 -14.926 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.833 2.365 -16.358 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.033 -0.356 -16.270 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.540 0.061 -15.479 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.958 -0.475 -17.017 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.063 0.281 -18.610 1.00 0.00 H new ATOM 257 N GLN A 18 -2.981 -0.651 -13.654 1.00 0.00 N ATOM 258 CA GLN A 18 -3.031 -1.918 -12.945 1.00 0.00 C ATOM 259 C GLN A 18 -3.175 -1.681 -11.441 1.00 0.00 C ATOM 260 O GLN A 18 -3.168 -2.628 -10.655 1.00 0.00 O ATOM 261 CB GLN A 18 -1.795 -2.767 -13.250 1.00 0.00 C ATOM 262 CG GLN A 18 -2.104 -4.258 -13.103 1.00 0.00 C ATOM 263 CD GLN A 18 -2.390 -4.896 -14.463 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.062 -4.333 -15.313 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.847 -6.099 -14.622 1.00 0.00 N ATOM 0 H GLN A 18 -2.040 -0.309 -13.851 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.905 -2.470 -13.291 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.449 -2.562 -14.263 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.985 -2.492 -12.575 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.261 -4.763 -12.631 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.964 -4.392 -12.447 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.296 -6.513 -13.870 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.982 -6.608 -15.496 1.00 0.00 H new ATOM 274 N HIS A 19 -3.302 -0.410 -11.085 1.00 0.00 N ATOM 275 CA HIS A 19 -3.447 -0.036 -9.688 1.00 0.00 C ATOM 276 C HIS A 19 -2.480 -0.857 -8.834 1.00 0.00 C ATOM 277 O HIS A 19 -2.834 -1.305 -7.744 1.00 0.00 O ATOM 278 CB HIS A 19 -4.902 -0.176 -9.237 1.00 0.00 C ATOM 279 CG HIS A 19 -5.235 -1.525 -8.646 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.457 -1.717 -7.294 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.383 -2.745 -9.238 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.724 -2.999 -7.092 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.677 -3.634 -8.298 1.00 0.00 N ATOM 0 H HIS A 19 -3.307 0.373 -11.739 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.187 1.015 -9.560 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.119 0.596 -8.499 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.555 0.007 -10.090 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.279 -2.952 -10.293 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.941 -3.460 -6.140 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.841 -4.629 -8.452 1.00 0.00 H new ATOM 291 N GLY A 20 -1.276 -1.031 -9.359 1.00 0.00 N ATOM 292 CA GLY A 20 -0.254 -1.790 -8.659 1.00 0.00 C ATOM 293 C GLY A 20 1.065 -1.018 -8.608 1.00 0.00 C ATOM 294 O GLY A 20 1.621 -0.801 -7.532 1.00 0.00 O ATOM 0 H GLY A 20 -0.985 -0.658 -10.263 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.590 -2.010 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.100 -2.746 -9.159 1.00 0.00 H new ATOM 298 N ARG A 21 1.528 -0.623 -9.785 1.00 0.00 N ATOM 299 CA ARG A 21 2.773 0.120 -9.889 1.00 0.00 C ATOM 300 C ARG A 21 2.488 1.589 -10.213 1.00 0.00 C ATOM 301 O ARG A 21 2.648 2.459 -9.358 1.00 0.00 O ATOM 302 CB ARG A 21 3.677 -0.468 -10.973 1.00 0.00 C ATOM 303 CG ARG A 21 4.627 -1.514 -10.386 1.00 0.00 C ATOM 304 CD ARG A 21 4.260 -2.920 -10.866 1.00 0.00 C ATOM 305 NE ARG A 21 2.798 -3.121 -10.768 1.00 0.00 N ATOM 306 CZ ARG A 21 2.209 -4.326 -10.610 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.956 -5.448 -10.533 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.892 -4.390 -10.534 1.00 0.00 N ATOM 0 H ARG A 21 1.063 -0.803 -10.675 1.00 0.00 H new ATOM 0 HA ARG A 21 3.284 0.048 -8.929 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.067 -0.923 -11.753 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.253 0.329 -11.443 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.652 -1.283 -10.676 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.588 -1.476 -9.297 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.586 -3.058 -11.897 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.779 -3.666 -10.264 1.00 0.00 H new ATOM 0 HE ARG A 21 2.197 -2.298 -10.823 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.972 -5.389 -10.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.504 -6.354 -10.414 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.336 -3.537 -10.595 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.431 -5.292 -10.415 1.00 0.00 H new ATOM 321 N ALA A 22 2.071 1.818 -11.449 1.00 0.00 N ATOM 322 CA ALA A 22 1.763 3.166 -11.896 1.00 0.00 C ATOM 323 C ALA A 22 0.557 3.694 -11.117 1.00 0.00 C ATOM 324 O ALA A 22 0.247 4.883 -11.176 1.00 0.00 O ATOM 325 CB ALA A 22 1.525 3.160 -13.407 1.00 0.00 C ATOM 0 H ALA A 22 1.939 1.094 -12.155 1.00 0.00 H new ATOM 0 HA ALA A 22 2.600 3.836 -11.701 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.294 4.171 -13.743 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.422 2.805 -13.915 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.690 2.500 -13.641 1.00 0.00 H new ATOM 331 N LEU A 23 -0.094 2.783 -10.407 1.00 0.00 N ATOM 332 CA LEU A 23 -1.259 3.142 -9.619 1.00 0.00 C ATOM 333 C LEU A 23 -1.149 4.606 -9.190 1.00 0.00 C ATOM 334 O LEU A 23 -2.106 5.368 -9.317 1.00 0.00 O ATOM 335 CB LEU A 23 -1.436 2.170 -8.449 1.00 0.00 C ATOM 336 CG LEU A 23 -0.585 2.452 -7.209 1.00 0.00 C ATOM 337 CD1 LEU A 23 -1.112 3.671 -6.448 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.492 1.215 -6.315 1.00 0.00 C ATOM 0 H LEU A 23 0.164 1.797 -10.362 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.165 3.052 -10.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.485 2.175 -8.154 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.208 1.164 -8.801 1.00 0.00 H new ATOM 0 HG LEU A 23 0.427 2.689 -7.536 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.490 3.850 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.083 4.546 -7.098 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.139 3.487 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.118 1.443 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.492 0.923 -5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.036 0.397 -6.872 1.00 0.00 H new