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= -0.936 (180deg=-2.27!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0352 USER MOD Single : A 15 GLN : amide:sc= -2.22 K(o=-2.2,f=-0.42) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.45! C(o=-5.5!,f=-6.8!) USER MOD Single : A 18 GLN : amide:sc= -2.31! C(o=-2.3!,f=-20!) USER MOD Single : A 19 HIS : no HD1:sc= -4! K(o=-4!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 9.500 0.210 -4.935 1.00 0.00 N ATOM 80 CA ASP A 6 9.505 0.847 -6.242 1.00 0.00 C ATOM 81 C ASP A 6 10.318 -0.008 -7.217 1.00 0.00 C ATOM 82 O ASP A 6 10.446 0.335 -8.391 1.00 0.00 O ATOM 83 CB ASP A 6 10.151 2.232 -6.177 1.00 0.00 C ATOM 84 CG ASP A 6 9.846 3.144 -7.366 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.572 3.150 -8.370 1.00 0.00 O ATOM 86 OD2 ASP A 6 8.796 3.883 -7.231 1.00 0.00 O ATOM 0 HA ASP A 6 8.471 0.946 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.821 2.728 -5.264 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.231 2.109 -6.100 1.00 0.00 H new ATOM 92 N VAL A 7 10.845 -1.106 -6.694 1.00 0.00 N ATOM 93 CA VAL A 7 11.641 -2.012 -7.504 1.00 0.00 C ATOM 94 C VAL A 7 10.713 -2.979 -8.242 1.00 0.00 C ATOM 95 O VAL A 7 11.175 -3.922 -8.882 1.00 0.00 O ATOM 96 CB VAL A 7 12.674 -2.726 -6.629 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.275 -3.927 -7.360 1.00 0.00 C ATOM 98 CG2 VAL A 7 13.766 -1.759 -6.171 1.00 0.00 C ATOM 0 H VAL A 7 10.736 -1.388 -5.720 1.00 0.00 H new ATOM 0 HA VAL A 7 12.200 -1.458 -8.258 1.00 0.00 H new ATOM 0 HB VAL A 7 12.162 -3.097 -5.741 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.006 -4.416 -6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.484 -4.633 -7.612 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.765 -3.589 -8.273 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.487 -2.292 -5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.273 -1.344 -7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 7 13.317 -0.951 -5.593 1.00 0.00 H new ATOM 108 N GLY A 8 9.421 -2.710 -8.129 1.00 0.00 N ATOM 109 CA GLY A 8 8.423 -3.544 -8.778 1.00 0.00 C ATOM 110 C GLY A 8 7.774 -2.809 -9.953 1.00 0.00 C ATOM 111 O GLY A 8 6.669 -3.151 -10.368 1.00 0.00 O ATOM 0 H GLY A 8 9.042 -1.926 -7.598 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.888 -4.464 -9.132 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.658 -3.830 -8.056 1.00 0.00 H new ATOM 115 N ILE A 9 8.490 -1.814 -10.454 1.00 0.00 N ATOM 116 CA ILE A 9 7.998 -1.028 -11.573 1.00 0.00 C ATOM 117 C ILE A 9 8.532 -1.619 -12.880 1.00 0.00 C ATOM 118 O ILE A 9 8.278 -1.083 -13.957 1.00 0.00 O ATOM 119 CB ILE A 9 8.341 0.451 -11.381 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.124 1.236 -10.892 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.932 1.047 -12.661 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.211 1.501 -9.387 1.00 0.00 C ATOM 0 H ILE A 9 9.407 -1.534 -10.106 1.00 0.00 H new ATOM 0 HA ILE A 9 6.910 -1.075 -11.623 1.00 0.00 H new ATOM 0 HB ILE A 9 9.105 0.528 -10.608 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.058 2.183 -11.428 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.214 0.679 -11.115 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.167 2.099 -12.498 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.842 0.509 -12.927 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.208 0.958 -13.471 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.333 2.061 -9.065 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.253 0.552 -8.852 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.109 2.079 -9.171 1.00 0.00 H new ATOM 134 N LYS A 10 9.262 -2.716 -12.741 1.00 0.00 N ATOM 135 CA LYS A 10 9.834 -3.385 -13.897 1.00 0.00 C ATOM 136 C LYS A 10 8.749 -3.580 -14.957 1.00 0.00 C ATOM 137 O LYS A 10 9.049 -3.707 -16.143 1.00 0.00 O ATOM 138 CB LYS A 10 10.524 -4.684 -13.477 1.00 0.00 C ATOM 139 CG LYS A 10 11.578 -4.423 -12.399 1.00 0.00 C ATOM 140 CD LYS A 10 11.584 -5.540 -11.354 1.00 0.00 C ATOM 141 CE LYS A 10 10.198 -5.714 -10.730 1.00 0.00 C ATOM 142 NZ LYS A 10 9.548 -6.940 -11.245 1.00 0.00 N ATOM 0 H LYS A 10 9.470 -3.158 -11.846 1.00 0.00 H new ATOM 0 HA LYS A 10 10.612 -2.769 -14.347 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.782 -5.389 -13.102 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.994 -5.147 -14.345 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.563 -4.346 -12.860 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.378 -3.468 -11.914 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.898 -6.475 -11.818 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.311 -5.310 -10.575 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.286 -5.770 -9.645 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.580 -4.845 -10.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.515 -6.842 -11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.814 -7.082 -12.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.858 -7.759 -10.684 1.00 0.00 H new ATOM 155 N LEU A 11 7.508 -3.598 -14.491 1.00 0.00 N ATOM 156 CA LEU A 11 6.377 -3.776 -15.385 1.00 0.00 C ATOM 157 C LEU A 11 5.271 -2.790 -15.003 1.00 0.00 C ATOM 158 O LEU A 11 4.146 -3.195 -14.713 1.00 0.00 O ATOM 159 CB LEU A 11 5.922 -5.237 -15.391 1.00 0.00 C ATOM 160 CG LEU A 11 6.197 -6.030 -14.112 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.652 -6.505 -14.065 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.819 -5.219 -12.872 1.00 0.00 C ATOM 0 H LEU A 11 7.262 -3.492 -13.507 1.00 0.00 H new ATOM 0 HA LEU A 11 6.665 -3.552 -16.412 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.850 -5.262 -15.587 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.410 -5.746 -16.222 1.00 0.00 H new ATOM 0 HG LEU A 11 5.567 -6.919 -14.119 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.822 -7.066 -13.146 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.854 -7.145 -14.924 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.317 -5.642 -14.092 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.024 -5.806 -11.977 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.405 -4.300 -12.846 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.758 -4.972 -12.908 1.00 0.00 H new ATOM 174 N SER A 12 5.629 -1.514 -15.012 1.00 0.00 N ATOM 175 CA SER A 12 4.682 -0.467 -14.670 1.00 0.00 C ATOM 176 C SER A 12 3.959 0.017 -15.928 1.00 0.00 C ATOM 177 O SER A 12 2.758 -0.204 -16.084 1.00 0.00 O ATOM 178 CB SER A 12 5.381 0.703 -13.976 1.00 0.00 C ATOM 179 OG SER A 12 4.758 1.950 -14.274 1.00 0.00 O ATOM 0 H SER A 12 6.563 -1.182 -15.251 1.00 0.00 H new ATOM 0 HA SER A 12 3.951 -0.881 -13.976 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.373 0.542 -12.898 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.426 0.736 -14.286 1.00 0.00 H new ATOM 0 HG SER A 12 5.232 2.672 -13.811 1.00 0.00 H new ATOM 185 N GLY A 13 4.720 0.668 -16.797 1.00 0.00 N ATOM 186 CA GLY A 13 4.167 1.185 -18.036 1.00 0.00 C ATOM 187 C GLY A 13 3.409 0.094 -18.795 1.00 0.00 C ATOM 188 O GLY A 13 2.552 0.392 -19.626 1.00 0.00 O ATOM 0 H GLY A 13 5.715 0.849 -16.666 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.496 2.016 -17.820 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.969 1.577 -18.661 1.00 0.00 H new ATOM 192 N ALA A 14 3.753 -1.147 -18.484 1.00 0.00 N ATOM 193 CA ALA A 14 3.116 -2.283 -19.127 1.00 0.00 C ATOM 194 C ALA A 14 1.767 -2.552 -18.457 1.00 0.00 C ATOM 195 O ALA A 14 0.718 -2.383 -19.076 1.00 0.00 O ATOM 196 CB ALA A 14 4.049 -3.494 -19.065 1.00 0.00 C ATOM 0 H ALA A 14 4.465 -1.391 -17.795 1.00 0.00 H new ATOM 0 HA ALA A 14 2.926 -2.071 -20.179 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.571 -4.347 -19.547 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.981 -3.262 -19.579 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.260 -3.738 -18.024 1.00 0.00 H new ATOM 202 N GLN A 15 1.838 -2.966 -17.200 1.00 0.00 N ATOM 203 CA GLN A 15 0.635 -3.260 -16.440 1.00 0.00 C ATOM 204 C GLN A 15 -0.473 -2.266 -16.794 1.00 0.00 C ATOM 205 O GLN A 15 -1.605 -2.664 -17.064 1.00 0.00 O ATOM 206 CB GLN A 15 0.920 -3.250 -14.936 1.00 0.00 C ATOM 207 CG GLN A 15 0.611 -4.611 -14.311 1.00 0.00 C ATOM 208 CD GLN A 15 1.646 -5.656 -14.730 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.418 -6.478 -15.604 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.793 -5.581 -14.062 1.00 0.00 N ATOM 0 H GLN A 15 2.710 -3.105 -16.689 1.00 0.00 H new ATOM 0 HA GLN A 15 0.297 -4.261 -16.706 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.965 -2.995 -14.762 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.319 -2.479 -14.453 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.599 -4.522 -13.225 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.384 -4.937 -14.615 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.919 -4.869 -13.343 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.547 -6.235 -14.269 1.00 0.00 H new ATOM 219 N TYR A 16 -0.107 -0.992 -16.781 1.00 0.00 N ATOM 220 CA TYR A 16 -1.057 0.061 -17.098 1.00 0.00 C ATOM 221 C TYR A 16 -2.307 -0.046 -16.222 1.00 0.00 C ATOM 222 O TYR A 16 -2.841 -1.138 -16.027 1.00 0.00 O ATOM 223 CB TYR A 16 -1.452 -0.152 -18.560 1.00 0.00 C ATOM 224 CG TYR A 16 -2.522 -1.226 -18.765 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.804 -1.021 -18.295 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.206 -2.399 -19.419 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.812 -2.031 -18.488 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.214 -3.410 -19.613 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.467 -3.177 -19.137 1.00 0.00 C ATOM 230 OH TYR A 16 -5.418 -4.130 -19.319 1.00 0.00 O ATOM 0 H TYR A 16 0.833 -0.666 -16.556 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.614 1.042 -16.924 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.815 0.791 -18.969 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.564 -0.425 -19.130 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.051 -0.103 -17.783 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.203 -2.559 -19.786 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.819 -1.883 -18.126 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.980 -4.332 -20.125 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.030 -4.892 -19.798 1.00 0.00 H new ATOM 240 N GLN A 17 -2.740 1.101 -15.720 1.00 0.00 N ATOM 241 CA GLN A 17 -3.918 1.149 -14.871 1.00 0.00 C ATOM 242 C GLN A 17 -4.043 -0.143 -14.063 1.00 0.00 C ATOM 243 O GLN A 17 -5.148 -0.637 -13.841 1.00 0.00 O ATOM 244 CB GLN A 17 -5.180 1.402 -15.699 1.00 0.00 C ATOM 245 CG GLN A 17 -5.797 0.087 -16.175 1.00 0.00 C ATOM 246 CD GLN A 17 -6.439 0.250 -17.555 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.937 0.944 -18.423 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.573 -0.428 -17.707 1.00 0.00 N ATOM 0 H GLN A 17 -2.296 2.004 -15.885 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.807 1.980 -14.175 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.906 1.953 -15.102 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.936 2.025 -16.559 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.029 -0.685 -16.216 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.547 -0.247 -15.458 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.938 -0.990 -16.938 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.078 -0.386 -18.592 1.00 0.00 H new ATOM 257 N GLN A 18 -2.896 -0.655 -13.644 1.00 0.00 N ATOM 258 CA GLN A 18 -2.863 -1.881 -12.864 1.00 0.00 C ATOM 259 C GLN A 18 -3.055 -1.571 -11.379 1.00 0.00 C ATOM 260 O GLN A 18 -3.002 -2.470 -10.541 1.00 0.00 O ATOM 261 CB GLN A 18 -1.559 -2.645 -13.100 1.00 0.00 C ATOM 262 CG GLN A 18 -1.536 -3.950 -12.302 1.00 0.00 C ATOM 263 CD GLN A 18 -0.469 -3.904 -11.207 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.317 -2.976 -11.108 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.485 -4.956 -10.391 1.00 0.00 N ATOM 0 H GLN A 18 -1.981 -0.243 -13.830 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.684 -2.519 -13.191 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.448 -2.862 -14.162 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.712 -2.023 -12.811 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.514 -4.124 -11.854 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.339 -4.787 -12.972 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.170 -5.699 -10.530 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.188 -5.019 -9.627 1.00 0.00 H new ATOM 274 N HIS A 19 -3.274 -0.295 -11.097 1.00 0.00 N ATOM 275 CA HIS A 19 -3.476 0.145 -9.727 1.00 0.00 C ATOM 276 C HIS A 19 -2.521 -0.610 -8.800 1.00 0.00 C ATOM 277 O HIS A 19 -2.898 -0.994 -7.694 1.00 0.00 O ATOM 278 CB HIS A 19 -4.943 -0.005 -9.318 1.00 0.00 C ATOM 279 CG HIS A 19 -5.303 -1.385 -8.821 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.679 -1.636 -7.513 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.343 -2.584 -9.470 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.930 -2.931 -7.391 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.720 -3.517 -8.605 1.00 0.00 N ATOM 0 H HIS A 19 -3.316 0.448 -11.794 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.244 1.207 -9.644 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.168 0.722 -8.537 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.575 0.239 -10.172 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.108 -2.746 -10.511 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.245 -3.434 -6.489 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.834 -4.509 -8.813 1.00 0.00 H new ATOM 291 N GLY A 20 -1.304 -0.800 -9.285 1.00 0.00 N ATOM 292 CA GLY A 20 -0.291 -1.503 -8.514 1.00 0.00 C ATOM 293 C GLY A 20 1.086 -0.865 -8.707 1.00 0.00 C ATOM 294 O GLY A 20 1.772 -0.554 -7.735 1.00 0.00 O ATOM 0 H GLY A 20 -0.995 -0.480 -10.203 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.558 -1.488 -7.457 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.257 -2.549 -8.819 1.00 0.00 H new ATOM 298 N ARG A 21 1.450 -0.690 -9.970 1.00 0.00 N ATOM 299 CA ARG A 21 2.733 -0.096 -10.303 1.00 0.00 C ATOM 300 C ARG A 21 2.629 1.430 -10.292 1.00 0.00 C ATOM 301 O ARG A 21 3.141 2.085 -9.384 1.00 0.00 O ATOM 302 CB ARG A 21 3.213 -0.557 -11.680 1.00 0.00 C ATOM 303 CG ARG A 21 4.394 -1.523 -11.554 1.00 0.00 C ATOM 304 CD ARG A 21 3.917 -2.977 -11.572 1.00 0.00 C ATOM 305 NE ARG A 21 2.769 -3.146 -10.653 1.00 0.00 N ATOM 306 CZ ARG A 21 2.887 -3.449 -9.343 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.106 -3.620 -8.786 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.794 -3.576 -8.614 1.00 0.00 N ATOM 0 H ARG A 21 0.878 -0.949 -10.774 1.00 0.00 H new ATOM 0 HA ARG A 21 3.454 -0.421 -9.552 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.395 -1.045 -12.210 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.508 0.308 -12.275 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.094 -1.356 -12.373 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.933 -1.325 -10.628 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.628 -3.261 -12.584 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.731 -3.639 -11.276 1.00 0.00 H new ATOM 0 HE ARG A 21 1.830 -3.026 -11.033 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.946 -3.520 -9.356 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.186 -3.849 -7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.877 -3.445 -9.042 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.866 -3.805 -7.623 1.00 0.00 H new ATOM 321 N ALA A 22 1.964 1.954 -11.312 1.00 0.00 N ATOM 322 CA ALA A 22 1.787 3.391 -11.431 1.00 0.00 C ATOM 323 C ALA A 22 0.576 3.822 -10.600 1.00 0.00 C ATOM 324 O ALA A 22 0.303 5.014 -10.467 1.00 0.00 O ATOM 325 CB ALA A 22 1.644 3.767 -12.908 1.00 0.00 C ATOM 0 H ALA A 22 1.541 1.409 -12.063 1.00 0.00 H new ATOM 0 HA ALA A 22 2.658 3.919 -11.043 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.511 4.845 -12.998 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.541 3.466 -13.449 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.778 3.258 -13.331 1.00 0.00 H new ATOM 331 N LEU A 23 -0.118 2.829 -10.063 1.00 0.00 N ATOM 332 CA LEU A 23 -1.292 3.090 -9.250 1.00 0.00 C ATOM 333 C LEU A 23 -2.369 3.751 -10.113 1.00 0.00 C ATOM 334 O LEU A 23 -3.095 3.070 -10.835 1.00 0.00 O ATOM 335 CB LEU A 23 -0.914 3.902 -8.009 1.00 0.00 C ATOM 336 CG LEU A 23 -0.255 3.121 -6.871 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.267 3.099 -7.031 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.680 3.673 -5.509 1.00 0.00 C ATOM 0 H LEU A 23 0.111 1.842 -10.176 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.712 2.156 -8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.238 4.701 -8.314 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.815 4.378 -7.622 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.599 2.088 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.711 2.538 -6.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.527 2.624 -7.977 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.649 4.120 -7.021 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.197 3.100 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.384 4.719 -5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.762 3.594 -5.406 1.00 0.00 H new