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 (180deg=-0.294) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0778 USER MOD Single : A 15 GLN : amide:sc= -5.23! C(o=-5.2!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.226 K(o=-0.23,f=-2.1!) USER MOD Single : A 18 GLN : amide:sc= -1.51! C(o=-1.5!,f=-2.4!) USER MOD Single : A 19 HIS : no HD1:sc= -3.33! C(o=-3.3!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 11.021 1.435 -5.669 1.00 0.00 N ATOM 80 CA ASP A 6 11.235 1.854 -7.044 1.00 0.00 C ATOM 81 C ASP A 6 11.598 0.634 -7.892 1.00 0.00 C ATOM 82 O ASP A 6 11.503 0.676 -9.118 1.00 0.00 O ATOM 83 CB ASP A 6 12.386 2.857 -7.140 1.00 0.00 C ATOM 84 CG ASP A 6 13.781 2.261 -6.946 1.00 0.00 C ATOM 85 OD1 ASP A 6 14.169 1.894 -5.828 1.00 0.00 O ATOM 86 OD2 ASP A 6 14.494 2.181 -8.020 1.00 0.00 O ATOM 0 HA ASP A 6 10.318 2.322 -7.402 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.346 3.340 -8.116 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.233 3.635 -6.393 1.00 0.00 H new ATOM 92 N VAL A 7 12.008 -0.424 -7.207 1.00 0.00 N ATOM 93 CA VAL A 7 12.386 -1.653 -7.883 1.00 0.00 C ATOM 94 C VAL A 7 11.123 -2.414 -8.294 1.00 0.00 C ATOM 95 O VAL A 7 11.207 -3.485 -8.890 1.00 0.00 O ATOM 96 CB VAL A 7 13.316 -2.477 -6.989 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.244 -3.963 -7.347 1.00 0.00 C ATOM 98 CG2 VAL A 7 14.753 -1.961 -7.071 1.00 0.00 C ATOM 0 H VAL A 7 12.087 -0.455 -6.191 1.00 0.00 H new ATOM 0 HA VAL A 7 12.943 -1.432 -8.794 1.00 0.00 H new ATOM 0 HB VAL A 7 12.979 -2.364 -5.959 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.914 -4.527 -6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.223 -4.320 -7.213 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.544 -4.102 -8.386 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.393 -2.564 -6.427 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.106 -2.030 -8.100 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.785 -0.921 -6.745 1.00 0.00 H new ATOM 108 N GLY A 8 9.983 -1.828 -7.958 1.00 0.00 N ATOM 109 CA GLY A 8 8.704 -2.437 -8.285 1.00 0.00 C ATOM 110 C GLY A 8 8.090 -1.788 -9.526 1.00 0.00 C ATOM 111 O GLY A 8 6.914 -1.426 -9.524 1.00 0.00 O ATOM 0 H GLY A 8 9.918 -0.939 -7.463 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.839 -3.505 -8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.022 -2.334 -7.441 1.00 0.00 H new ATOM 115 N ILE A 9 8.912 -1.659 -10.557 1.00 0.00 N ATOM 116 CA ILE A 9 8.464 -1.060 -11.803 1.00 0.00 C ATOM 117 C ILE A 9 8.955 -1.908 -12.977 1.00 0.00 C ATOM 118 O ILE A 9 8.844 -1.499 -14.132 1.00 0.00 O ATOM 119 CB ILE A 9 8.898 0.405 -11.878 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.727 1.339 -11.560 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.530 0.721 -13.234 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.046 2.227 -10.355 1.00 0.00 C ATOM 0 H ILE A 9 9.887 -1.959 -10.555 1.00 0.00 H new ATOM 0 HA ILE A 9 7.375 -1.049 -11.851 1.00 0.00 H new ATOM 0 HB ILE A 9 9.662 0.575 -11.120 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.508 1.962 -12.427 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.833 0.750 -11.356 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.829 1.769 -13.261 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.406 0.089 -13.383 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.806 0.530 -14.026 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.198 2.881 -10.150 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.241 1.602 -9.484 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.926 2.832 -10.572 1.00 0.00 H new ATOM 134 N LYS A 10 9.489 -3.073 -12.643 1.00 0.00 N ATOM 135 CA LYS A 10 9.999 -3.982 -13.656 1.00 0.00 C ATOM 136 C LYS A 10 8.968 -4.115 -14.779 1.00 0.00 C ATOM 137 O LYS A 10 9.320 -4.444 -15.911 1.00 0.00 O ATOM 138 CB LYS A 10 10.396 -5.319 -13.025 1.00 0.00 C ATOM 139 CG LYS A 10 9.332 -5.796 -12.034 1.00 0.00 C ATOM 140 CD LYS A 10 9.827 -5.662 -10.593 1.00 0.00 C ATOM 141 CE LYS A 10 8.652 -5.557 -9.618 1.00 0.00 C ATOM 142 NZ LYS A 10 7.795 -6.760 -9.707 1.00 0.00 N ATOM 0 H LYS A 10 9.580 -3.409 -11.684 1.00 0.00 H new ATOM 0 HA LYS A 10 10.910 -3.583 -14.103 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.532 -6.067 -13.806 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.353 -5.214 -12.514 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.420 -5.213 -12.165 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.078 -6.836 -12.240 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.443 -6.523 -10.335 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.460 -4.779 -10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.025 -5.444 -8.600 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.064 -4.667 -9.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.311 -6.910 -8.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.088 -6.628 -10.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.383 -7.589 -9.927 1.00 0.00 H new ATOM 155 N LEU A 11 7.719 -3.852 -14.427 1.00 0.00 N ATOM 156 CA LEU A 11 6.636 -3.938 -15.392 1.00 0.00 C ATOM 157 C LEU A 11 5.586 -2.873 -15.071 1.00 0.00 C ATOM 158 O LEU A 11 4.407 -3.186 -14.912 1.00 0.00 O ATOM 159 CB LEU A 11 6.074 -5.360 -15.441 1.00 0.00 C ATOM 160 CG LEU A 11 5.803 -6.022 -14.089 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.077 -6.654 -13.524 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.173 -5.030 -13.109 1.00 0.00 C ATOM 0 H LEU A 11 7.432 -3.579 -13.487 1.00 0.00 H new ATOM 0 HA LEU A 11 7.004 -3.730 -16.397 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.143 -5.342 -16.007 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.772 -5.986 -15.996 1.00 0.00 H new ATOM 0 HG LEU A 11 5.083 -6.826 -14.240 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.857 -7.118 -12.562 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.446 -7.411 -14.216 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.837 -5.884 -13.390 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.991 -5.526 -12.156 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.850 -4.189 -12.957 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.229 -4.667 -13.515 1.00 0.00 H new ATOM 174 N SER A 12 6.052 -1.636 -14.982 1.00 0.00 N ATOM 175 CA SER A 12 5.168 -0.522 -14.681 1.00 0.00 C ATOM 176 C SER A 12 4.302 -0.198 -15.901 1.00 0.00 C ATOM 177 O SER A 12 3.094 -0.424 -15.886 1.00 0.00 O ATOM 178 CB SER A 12 5.964 0.712 -14.252 1.00 0.00 C ATOM 179 OG SER A 12 5.339 1.923 -14.672 1.00 0.00 O ATOM 0 H SER A 12 7.031 -1.380 -15.113 1.00 0.00 H new ATOM 0 HA SER A 12 4.523 -0.811 -13.851 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.070 0.716 -13.167 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.969 0.659 -14.670 1.00 0.00 H new ATOM 0 HG SER A 12 5.877 2.688 -14.378 1.00 0.00 H new ATOM 185 N GLY A 13 4.955 0.328 -16.927 1.00 0.00 N ATOM 186 CA GLY A 13 4.260 0.685 -18.152 1.00 0.00 C ATOM 187 C GLY A 13 3.367 -0.462 -18.630 1.00 0.00 C ATOM 188 O GLY A 13 2.413 -0.241 -19.375 1.00 0.00 O ATOM 0 H GLY A 13 5.958 0.515 -16.935 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.655 1.576 -17.985 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.985 0.933 -18.927 1.00 0.00 H new ATOM 192 N ALA A 14 3.708 -1.661 -18.184 1.00 0.00 N ATOM 193 CA ALA A 14 2.949 -2.843 -18.557 1.00 0.00 C ATOM 194 C ALA A 14 1.703 -2.944 -17.673 1.00 0.00 C ATOM 195 O ALA A 14 0.618 -3.259 -18.158 1.00 0.00 O ATOM 196 CB ALA A 14 3.843 -4.079 -18.448 1.00 0.00 C ATOM 0 H ALA A 14 4.500 -1.840 -17.567 1.00 0.00 H new ATOM 0 HA ALA A 14 2.614 -2.773 -19.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.274 -4.966 -18.728 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.697 -3.970 -19.116 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.196 -4.183 -17.422 1.00 0.00 H new ATOM 202 N GLN A 15 1.903 -2.670 -16.392 1.00 0.00 N ATOM 203 CA GLN A 15 0.810 -2.726 -15.436 1.00 0.00 C ATOM 204 C GLN A 15 -0.074 -1.484 -15.567 1.00 0.00 C ATOM 205 O GLN A 15 -0.447 -0.875 -14.566 1.00 0.00 O ATOM 206 CB GLN A 15 1.338 -2.875 -14.008 1.00 0.00 C ATOM 207 CG GLN A 15 1.221 -4.324 -13.529 1.00 0.00 C ATOM 208 CD GLN A 15 1.886 -5.283 -14.518 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.809 -5.122 -15.725 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.540 -6.287 -13.941 1.00 0.00 N ATOM 0 H GLN A 15 2.805 -2.409 -15.994 1.00 0.00 H new ATOM 0 HA GLN A 15 0.204 -3.604 -15.658 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.380 -2.557 -13.967 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.779 -2.221 -13.339 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.687 -4.426 -12.549 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.170 -4.588 -13.411 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.565 -6.362 -12.924 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.017 -6.982 -14.515 1.00 0.00 H new ATOM 219 N TYR A 16 -0.383 -1.146 -16.810 1.00 0.00 N ATOM 220 CA TYR A 16 -1.217 0.013 -17.085 1.00 0.00 C ATOM 221 C TYR A 16 -2.508 -0.034 -16.265 1.00 0.00 C ATOM 222 O TYR A 16 -3.172 -1.066 -16.205 1.00 0.00 O ATOM 223 CB TYR A 16 -1.568 -0.064 -18.572 1.00 0.00 C ATOM 224 CG TYR A 16 -2.628 -1.115 -18.907 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.444 -2.427 -18.523 1.00 0.00 C ATOM 226 CD2 TYR A 16 -3.767 -0.750 -19.596 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.442 -3.416 -18.839 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.765 -1.739 -19.912 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.553 -3.023 -19.518 1.00 0.00 C ATOM 230 OH TYR A 16 -5.495 -3.957 -19.816 1.00 0.00 O ATOM 0 H TYR A 16 -0.071 -1.654 -17.638 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.693 0.933 -16.826 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.922 0.913 -18.902 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.662 -0.283 -19.138 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.552 -2.712 -17.986 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.910 0.277 -19.898 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.311 -4.447 -18.543 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.661 -1.467 -20.450 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.233 -3.533 -20.302 1.00 0.00 H new ATOM 240 N GLN A 17 -2.824 1.099 -15.654 1.00 0.00 N ATOM 241 CA GLN A 17 -4.023 1.200 -14.840 1.00 0.00 C ATOM 242 C GLN A 17 -4.201 -0.064 -13.997 1.00 0.00 C ATOM 243 O GLN A 17 -5.312 -0.383 -13.577 1.00 0.00 O ATOM 244 CB GLN A 17 -5.256 1.457 -15.711 1.00 0.00 C ATOM 245 CG GLN A 17 -5.949 0.144 -16.078 1.00 0.00 C ATOM 246 CD GLN A 17 -6.553 0.218 -17.483 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.083 0.935 -18.351 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.617 -0.561 -17.657 1.00 0.00 N ATOM 0 H GLN A 17 -2.271 1.954 -15.707 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.911 2.049 -14.166 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.953 2.104 -15.179 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.961 1.983 -16.619 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.232 -0.676 -16.029 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.733 -0.073 -15.352 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.959 -1.137 -16.888 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.091 -0.582 -18.560 1.00 0.00 H new ATOM 257 N GLN A 18 -3.089 -0.748 -13.774 1.00 0.00 N ATOM 258 CA GLN A 18 -3.108 -1.971 -12.987 1.00 0.00 C ATOM 259 C GLN A 18 -3.202 -1.641 -11.497 1.00 0.00 C ATOM 260 O GLN A 18 -3.165 -2.537 -10.655 1.00 0.00 O ATOM 261 CB GLN A 18 -1.878 -2.831 -13.283 1.00 0.00 C ATOM 262 CG GLN A 18 -2.154 -4.305 -12.977 1.00 0.00 C ATOM 263 CD GLN A 18 -2.047 -5.157 -14.244 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.262 -4.696 -15.353 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.704 -6.422 -14.017 1.00 0.00 N ATOM 0 H GLN A 18 -2.169 -0.480 -14.124 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.989 -2.548 -13.267 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.595 -2.720 -14.330 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.035 -2.484 -12.686 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.445 -4.664 -12.232 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.150 -4.411 -12.546 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.539 -6.742 -13.063 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.606 -7.072 -14.797 1.00 0.00 H new ATOM 274 N HIS A 19 -3.322 -0.352 -11.214 1.00 0.00 N ATOM 275 CA HIS A 19 -3.421 0.107 -9.839 1.00 0.00 C ATOM 276 C HIS A 19 -2.466 -0.700 -8.958 1.00 0.00 C ATOM 277 O HIS A 19 -2.815 -1.079 -7.841 1.00 0.00 O ATOM 278 CB HIS A 19 -4.869 0.050 -9.351 1.00 0.00 C ATOM 279 CG HIS A 19 -5.238 -1.247 -8.671 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.493 -1.336 -7.313 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.392 -2.505 -9.175 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.785 -2.596 -7.025 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.722 -3.319 -8.180 1.00 0.00 N ATOM 0 H HIS A 19 -3.353 0.389 -11.914 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.119 1.153 -9.778 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.040 0.873 -8.658 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.534 0.205 -10.201 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.267 -2.791 -10.209 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.030 -2.983 -6.047 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.899 -4.320 -8.265 1.00 0.00 H new ATOM 291 N GLY A 20 -1.278 -0.940 -9.493 1.00 0.00 N ATOM 292 CA GLY A 20 -0.270 -1.696 -8.771 1.00 0.00 C ATOM 293 C GLY A 20 1.087 -0.991 -8.823 1.00 0.00 C ATOM 294 O GLY A 20 1.672 -0.685 -7.786 1.00 0.00 O ATOM 0 H GLY A 20 -0.991 -0.624 -10.419 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.579 -1.822 -7.733 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.182 -2.694 -9.201 1.00 0.00 H new ATOM 298 N ARG A 21 1.548 -0.753 -10.043 1.00 0.00 N ATOM 299 CA ARG A 21 2.824 -0.089 -10.244 1.00 0.00 C ATOM 300 C ARG A 21 2.627 1.425 -10.333 1.00 0.00 C ATOM 301 O ARG A 21 2.919 2.150 -9.383 1.00 0.00 O ATOM 302 CB ARG A 21 3.506 -0.583 -11.521 1.00 0.00 C ATOM 303 CG ARG A 21 4.427 -1.770 -11.227 1.00 0.00 C ATOM 304 CD ARG A 21 3.666 -3.093 -11.328 1.00 0.00 C ATOM 305 NE ARG A 21 2.571 -3.125 -10.334 1.00 0.00 N ATOM 306 CZ ARG A 21 2.709 -3.581 -9.070 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.899 -4.048 -8.637 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.663 -3.562 -8.265 1.00 0.00 N ATOM 0 H ARG A 21 1.060 -1.008 -10.902 1.00 0.00 H new ATOM 0 HA ARG A 21 3.459 -0.326 -9.391 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.751 -0.876 -12.251 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.083 0.228 -11.967 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.260 -1.771 -11.930 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.852 -1.666 -10.229 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.260 -3.212 -12.332 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.347 -3.927 -11.158 1.00 0.00 H new ATOM 0 HE ARG A 21 1.655 -2.781 -10.621 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.702 -4.058 -9.266 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.995 -4.391 -7.681 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.768 -3.207 -8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.750 -3.903 -7.308 1.00 0.00 H new ATOM 321 N ALA A 22 2.132 1.859 -11.483 1.00 0.00 N ATOM 322 CA ALA A 22 1.891 3.274 -11.708 1.00 0.00 C ATOM 323 C ALA A 22 0.652 3.709 -10.923 1.00 0.00 C ATOM 324 O ALA A 22 0.349 4.898 -10.844 1.00 0.00 O ATOM 325 CB ALA A 22 1.751 3.536 -13.210 1.00 0.00 C ATOM 0 H ALA A 22 1.891 1.255 -12.269 1.00 0.00 H new ATOM 0 HA ALA A 22 2.732 3.867 -11.350 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.570 4.598 -13.379 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.668 3.239 -13.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.915 2.958 -13.604 1.00 0.00 H new ATOM 331 N LEU A 23 -0.030 2.721 -10.362 1.00 0.00 N ATOM 332 CA LEU A 23 -1.229 2.986 -9.585 1.00 0.00 C ATOM 333 C LEU A 23 -2.356 3.416 -10.526 1.00 0.00 C ATOM 334 O LEU A 23 -3.112 4.335 -10.215 1.00 0.00 O ATOM 335 CB LEU A 23 -0.935 3.996 -8.475 1.00 0.00 C ATOM 336 CG LEU A 23 -0.800 3.423 -7.063 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.670 3.272 -6.670 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.581 4.264 -6.052 1.00 0.00 C ATOM 0 H LEU A 23 0.225 1.736 -10.430 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.564 2.080 -9.079 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.011 4.519 -8.723 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.731 4.740 -8.469 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.238 2.425 -7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.737 2.863 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.166 2.598 -7.369 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.156 4.247 -6.699 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.468 3.834 -5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.196 5.284 -6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.636 4.274 -6.325 1.00 0.00 H new