USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 5 THR OG1 : rot 180:sc= 0.0408 USER MOD Single : A 8 LYS NZ :NH3+ -138:sc= -1.78! (180deg=-2.71!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.287 X(o=-0.29,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.998 X(o=-1,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.260 -0.447 -5.889 1.00 0.63 N ATOM 40 CA CYS A 3 2.209 -0.593 -7.371 1.00 0.48 C ATOM 41 C CYS A 3 1.660 -1.956 -7.791 1.00 0.47 C ATOM 42 O CYS A 3 0.814 -2.034 -8.661 1.00 0.52 O ATOM 43 CB CYS A 3 3.644 -0.473 -7.906 1.00 0.69 C ATOM 44 SG CYS A 3 4.488 1.124 -7.737 1.00 0.62 S ATOM 0 HA CYS A 3 1.552 0.179 -7.772 1.00 0.48 H new ATOM 0 HB2 CYS A 3 4.251 -1.226 -7.404 1.00 0.69 H new ATOM 0 HB3 CYS A 3 3.628 -0.731 -8.965 1.00 0.69 H new ATOM 49 N CYS A 4 2.150 -2.999 -7.170 1.00 0.55 N ATOM 50 CA CYS A 4 1.665 -4.364 -7.529 1.00 0.62 C ATOM 51 C CYS A 4 0.771 -4.974 -6.451 1.00 0.55 C ATOM 52 O CYS A 4 -0.064 -5.804 -6.750 1.00 0.77 O ATOM 53 CB CYS A 4 2.892 -5.260 -7.711 1.00 0.66 C ATOM 54 SG CYS A 4 4.031 -4.824 -9.046 1.00 0.68 S ATOM 0 H CYS A 4 2.858 -2.965 -6.437 1.00 0.55 H new ATOM 0 HA CYS A 4 1.069 -4.287 -8.439 1.00 0.62 H new ATOM 0 HB2 CYS A 4 3.451 -5.264 -6.775 1.00 0.66 H new ATOM 0 HB3 CYS A 4 2.546 -6.280 -7.880 1.00 0.66 H new ATOM 59 N THR A 5 0.944 -4.566 -5.225 1.00 0.51 N ATOM 60 CA THR A 5 0.082 -5.149 -4.166 1.00 0.47 C ATOM 61 C THR A 5 -1.328 -4.540 -4.255 1.00 0.54 C ATOM 62 O THR A 5 -1.464 -3.366 -4.529 1.00 0.53 O ATOM 63 CB THR A 5 0.667 -4.782 -2.790 1.00 0.32 C ATOM 64 OG1 THR A 5 2.058 -4.627 -2.999 1.00 0.24 O ATOM 65 CG2 THR A 5 0.557 -5.929 -1.767 1.00 0.41 C ATOM 0 H THR A 5 1.626 -3.873 -4.918 1.00 0.51 H new ATOM 0 HA THR A 5 0.036 -6.230 -4.295 1.00 0.47 H new ATOM 0 HB THR A 5 0.135 -3.909 -2.412 1.00 0.32 H new ATOM 0 HG1 THR A 5 2.491 -4.389 -2.153 1.00 0.24 H new ATOM 0 HG21 THR A 5 0.986 -5.611 -0.817 1.00 0.41 H new ATOM 0 HG22 THR A 5 -0.492 -6.189 -1.623 1.00 0.41 H new ATOM 0 HG23 THR A 5 1.099 -6.799 -2.137 1.00 0.41 H new ATOM 103 N LYS A 8 -3.349 -2.570 -6.769 1.00 0.71 N ATOM 104 CA LYS A 8 -2.132 -2.290 -7.586 1.00 0.72 C ATOM 105 C LYS A 8 -2.219 -0.898 -8.212 1.00 0.63 C ATOM 106 O LYS A 8 -3.190 -0.579 -8.871 1.00 1.18 O ATOM 107 CB LYS A 8 -2.036 -3.322 -8.724 1.00 0.87 C ATOM 108 CG LYS A 8 -2.666 -4.640 -8.275 1.00 0.93 C ATOM 109 CD LYS A 8 -2.206 -5.771 -9.204 1.00 0.91 C ATOM 110 CE LYS A 8 -2.325 -5.331 -10.670 1.00 3.65 C ATOM 111 NZ LYS A 8 -3.622 -4.639 -10.915 1.00 4.74 N ATOM 0 HA LYS A 8 -1.258 -2.347 -6.937 1.00 0.72 H new ATOM 0 HB2 LYS A 8 -2.545 -2.948 -9.612 1.00 0.87 H new ATOM 0 HB3 LYS A 8 -0.993 -3.480 -8.998 1.00 0.87 H new ATOM 0 HG2 LYS A 8 -2.379 -4.861 -7.247 1.00 0.93 H new ATOM 0 HG3 LYS A 8 -3.753 -4.560 -8.293 1.00 0.93 H new ATOM 0 HD2 LYS A 8 -1.174 -6.039 -8.979 1.00 0.91 H new ATOM 0 HD3 LYS A 8 -2.811 -6.661 -9.033 1.00 0.91 H new ATOM 0 HE2 LYS A 8 -1.500 -4.665 -10.922 1.00 3.65 H new ATOM 0 HE3 LYS A 8 -2.243 -6.200 -11.322 1.00 3.65 H new ATOM 0 HZ1 LYS A 8 -4.020 -4.959 -11.821 1.00 4.74 H new ATOM 0 HZ2 LYS A 8 -4.286 -4.864 -10.147 1.00 4.74 H new ATOM 0 HZ3 LYS A 8 -3.466 -3.611 -10.949 1.00 4.74 H new ATOM 125 N LYS A 9 -1.204 -0.097 -7.998 1.00 0.81 N ATOM 126 CA LYS A 9 -1.223 1.277 -8.579 1.00 0.89 C ATOM 127 C LYS A 9 -0.380 1.352 -9.850 1.00 1.03 C ATOM 128 O LYS A 9 0.537 2.144 -9.941 1.00 2.05 O ATOM 129 CB LYS A 9 -0.661 2.269 -7.547 1.00 0.90 C ATOM 130 CG LYS A 9 -1.486 2.186 -6.260 1.00 1.67 C ATOM 131 CD LYS A 9 -2.354 3.441 -6.141 1.00 1.30 C ATOM 132 CE LYS A 9 -3.396 3.235 -5.042 1.00 2.28 C ATOM 133 NZ LYS A 9 -4.755 3.087 -5.637 1.00 2.77 N ATOM 0 H LYS A 9 -0.374 -0.333 -7.453 1.00 0.81 H new ATOM 0 HA LYS A 9 -2.253 1.528 -8.832 1.00 0.89 H new ATOM 0 HB2 LYS A 9 0.384 2.040 -7.338 1.00 0.90 H new ATOM 0 HB3 LYS A 9 -0.691 3.283 -7.947 1.00 0.90 H new ATOM 0 HG2 LYS A 9 -2.113 1.295 -6.272 1.00 1.67 H new ATOM 0 HG3 LYS A 9 -0.827 2.101 -5.396 1.00 1.67 H new ATOM 0 HD2 LYS A 9 -1.732 4.306 -5.910 1.00 1.30 H new ATOM 0 HD3 LYS A 9 -2.847 3.647 -7.091 1.00 1.30 H new ATOM 0 HE2 LYS A 9 -3.149 2.348 -4.459 1.00 2.28 H new ATOM 0 HE3 LYS A 9 -3.383 4.082 -4.356 1.00 2.28 H new ATOM 0 HZ1 LYS A 9 -5.453 2.948 -4.879 1.00 2.77 H new ATOM 0 HZ2 LYS A 9 -4.994 3.945 -6.174 1.00 2.77 H new ATOM 0 HZ3 LYS A 9 -4.767 2.265 -6.274 1.00 2.77 H new ATOM 147 N CYS A 10 -0.708 0.525 -10.811 1.00 0.54 N ATOM 148 CA CYS A 10 0.069 0.542 -12.081 1.00 0.50 C ATOM 149 C CYS A 10 -0.277 1.780 -12.901 1.00 0.64 C ATOM 150 O CYS A 10 0.277 2.003 -13.960 1.00 1.06 O ATOM 151 CB CYS A 10 -0.268 -0.717 -12.891 1.00 0.39 C ATOM 152 SG CYS A 10 0.181 -2.313 -12.163 1.00 0.33 S ATOM 0 H CYS A 10 -1.470 -0.152 -10.770 1.00 0.54 H new ATOM 0 HA CYS A 10 1.133 0.564 -11.847 1.00 0.50 H new ATOM 0 HB2 CYS A 10 -1.342 -0.721 -13.078 1.00 0.39 H new ATOM 0 HB3 CYS A 10 0.224 -0.637 -13.860 1.00 0.39 H new ATOM 157 N LYS A 11 -1.193 2.561 -12.397 1.00 0.67 N ATOM 158 CA LYS A 11 -1.589 3.789 -13.132 1.00 0.76 C ATOM 159 C LYS A 11 -0.493 4.843 -13.016 1.00 0.81 C ATOM 160 O LYS A 11 -0.403 5.747 -13.822 1.00 1.07 O ATOM 161 CB LYS A 11 -2.873 4.334 -12.498 1.00 0.83 C ATOM 162 CG LYS A 11 -4.016 3.358 -12.787 1.00 1.04 C ATOM 163 CD LYS A 11 -4.743 3.025 -11.484 1.00 1.31 C ATOM 164 CE LYS A 11 -5.844 2.002 -11.776 1.00 1.94 C ATOM 165 NZ LYS A 11 -7.184 2.577 -11.469 1.00 3.01 N ATOM 0 H LYS A 11 -1.679 2.401 -11.515 1.00 0.67 H new ATOM 0 HA LYS A 11 -1.747 3.554 -14.185 1.00 0.76 H new ATOM 0 HB2 LYS A 11 -2.742 4.454 -11.423 1.00 0.83 H new ATOM 0 HB3 LYS A 11 -3.106 5.319 -12.903 1.00 0.83 H new ATOM 0 HG2 LYS A 11 -4.712 3.797 -13.502 1.00 1.04 H new ATOM 0 HG3 LYS A 11 -3.625 2.447 -13.241 1.00 1.04 H new ATOM 0 HD2 LYS A 11 -4.041 2.624 -10.753 1.00 1.31 H new ATOM 0 HD3 LYS A 11 -5.173 3.928 -11.051 1.00 1.31 H new ATOM 0 HE2 LYS A 11 -5.802 1.702 -12.823 1.00 1.94 H new ATOM 0 HE3 LYS A 11 -5.682 1.104 -11.180 1.00 1.94 H new ATOM 0 HZ1 LYS A 11 -7.920 1.871 -11.672 1.00 3.01 H new ATOM 0 HZ2 LYS A 11 -7.226 2.841 -10.464 1.00 3.01 H new ATOM 0 HZ3 LYS A 11 -7.342 3.421 -12.056 1.00 3.01 H new ATOM 179 N ASP A 12 0.321 4.698 -12.008 1.00 0.71 N ATOM 180 CA ASP A 12 1.425 5.671 -11.807 1.00 0.76 C ATOM 181 C ASP A 12 2.542 5.429 -12.816 1.00 0.55 C ATOM 182 O ASP A 12 2.468 4.529 -13.627 1.00 0.46 O ATOM 183 CB ASP A 12 1.985 5.479 -10.393 1.00 0.89 C ATOM 184 CG ASP A 12 1.377 6.531 -9.463 1.00 1.05 C ATOM 185 OD1 ASP A 12 0.238 6.886 -9.719 1.00 1.86 O ATOM 186 OD2 ASP A 12 2.086 6.922 -8.550 1.00 2.21 O ATOM 0 H ASP A 12 0.268 3.949 -11.317 1.00 0.71 H new ATOM 0 HA ASP A 12 1.043 6.683 -11.942 1.00 0.76 H new ATOM 0 HB2 ASP A 12 1.753 4.478 -10.030 1.00 0.89 H new ATOM 0 HB3 ASP A 12 3.071 5.570 -10.404 1.00 0.89 H new ATOM 191 N ALA A 13 3.557 6.240 -12.746 1.00 0.54 N ATOM 192 CA ALA A 13 4.688 6.071 -13.695 1.00 0.44 C ATOM 193 C ALA A 13 5.696 5.055 -13.185 1.00 0.31 C ATOM 194 O ALA A 13 5.927 4.035 -13.803 1.00 0.39 O ATOM 195 CB ALA A 13 5.422 7.407 -13.823 1.00 0.50 C ATOM 0 H ALA A 13 3.653 7.006 -12.079 1.00 0.54 H new ATOM 0 HA ALA A 13 4.280 5.731 -14.647 1.00 0.44 H new ATOM 0 HB1 ALA A 13 6.256 7.299 -14.517 1.00 0.50 H new ATOM 0 HB2 ALA A 13 4.734 8.166 -14.197 1.00 0.50 H new ATOM 0 HB3 ALA A 13 5.800 7.710 -12.846 1.00 0.50 H new ATOM 201 N GLN A 14 6.278 5.360 -12.064 1.00 0.30 N ATOM 202 CA GLN A 14 7.279 4.435 -11.485 1.00 0.46 C ATOM 203 C GLN A 14 6.705 3.032 -11.250 1.00 0.47 C ATOM 204 O GLN A 14 7.433 2.116 -10.923 1.00 0.77 O ATOM 205 CB GLN A 14 7.743 5.013 -10.143 1.00 0.60 C ATOM 206 CG GLN A 14 8.477 6.333 -10.391 1.00 0.90 C ATOM 207 CD GLN A 14 9.140 6.793 -9.091 1.00 0.71 C ATOM 208 OE1 GLN A 14 10.262 7.259 -9.084 1.00 1.19 O ATOM 209 NE2 GLN A 14 8.480 6.681 -7.971 1.00 1.92 N ATOM 0 H GLN A 14 6.103 6.209 -11.526 1.00 0.30 H new ATOM 0 HA GLN A 14 8.105 4.339 -12.190 1.00 0.46 H new ATOM 0 HB2 GLN A 14 6.887 5.176 -9.488 1.00 0.60 H new ATOM 0 HB3 GLN A 14 8.401 4.307 -9.637 1.00 0.60 H new ATOM 0 HG2 GLN A 14 9.228 6.204 -11.170 1.00 0.90 H new ATOM 0 HG3 GLN A 14 7.778 7.091 -10.744 1.00 0.90 H new ATOM 0 HE21 GLN A 14 7.538 6.290 -7.971 1.00 1.92 H new ATOM 0 HE22 GLN A 14 8.906 6.984 -7.095 1.00 1.92 H new ATOM 218 N CYS A 15 5.416 2.888 -11.418 1.00 0.26 N ATOM 219 CA CYS A 15 4.790 1.548 -11.204 1.00 0.28 C ATOM 220 C CYS A 15 4.531 0.834 -12.528 1.00 0.28 C ATOM 221 O CYS A 15 4.035 -0.274 -12.545 1.00 0.30 O ATOM 222 CB CYS A 15 3.432 1.747 -10.522 1.00 0.33 C ATOM 223 SG CYS A 15 3.404 2.422 -8.842 1.00 0.28 S ATOM 0 H CYS A 15 4.774 3.632 -11.692 1.00 0.26 H new ATOM 0 HA CYS A 15 5.471 0.950 -10.599 1.00 0.28 H new ATOM 0 HB2 CYS A 15 2.836 2.405 -11.154 1.00 0.33 H new ATOM 0 HB3 CYS A 15 2.926 0.782 -10.501 1.00 0.33 H new ATOM 228 N LYS A 16 4.864 1.471 -13.614 1.00 0.32 N ATOM 229 CA LYS A 16 4.630 0.820 -14.926 1.00 0.32 C ATOM 230 C LYS A 16 5.734 -0.182 -15.316 1.00 0.28 C ATOM 231 O LYS A 16 5.438 -1.221 -15.874 1.00 0.28 O ATOM 232 CB LYS A 16 4.495 1.908 -16.005 1.00 0.38 C ATOM 233 CG LYS A 16 3.008 2.090 -16.341 1.00 0.65 C ATOM 234 CD LYS A 16 2.861 3.130 -17.456 1.00 0.69 C ATOM 235 CE LYS A 16 1.482 3.796 -17.361 1.00 0.85 C ATOM 236 NZ LYS A 16 0.937 4.061 -18.722 1.00 1.64 N ATOM 0 H LYS A 16 5.282 2.401 -13.649 1.00 0.32 H new ATOM 0 HA LYS A 16 3.711 0.240 -14.844 1.00 0.32 H new ATOM 0 HB2 LYS A 16 4.919 2.847 -15.649 1.00 0.38 H new ATOM 0 HB3 LYS A 16 5.052 1.625 -16.898 1.00 0.38 H new ATOM 0 HG2 LYS A 16 2.576 1.140 -16.656 1.00 0.65 H new ATOM 0 HG3 LYS A 16 2.460 2.411 -15.455 1.00 0.65 H new ATOM 0 HD2 LYS A 16 3.646 3.882 -17.371 1.00 0.69 H new ATOM 0 HD3 LYS A 16 2.980 2.654 -18.429 1.00 0.69 H new ATOM 0 HE2 LYS A 16 0.798 3.153 -16.808 1.00 0.85 H new ATOM 0 HE3 LYS A 16 1.560 4.731 -16.806 1.00 0.85 H new ATOM 0 HZ1 LYS A 16 0.003 4.512 -18.640 1.00 1.64 H new ATOM 0 HZ2 LYS A 16 1.583 4.693 -19.238 1.00 1.64 H new ATOM 0 HZ3 LYS A 16 0.844 3.164 -19.239 1.00 1.64 H new ATOM 265 N GLN A 18 6.973 -2.437 -14.058 1.00 0.15 N ATOM 266 CA GLN A 18 6.874 -3.554 -13.094 1.00 0.17 C ATOM 267 C GLN A 18 6.185 -4.754 -13.725 1.00 0.17 C ATOM 268 O GLN A 18 5.093 -4.651 -14.244 1.00 0.18 O ATOM 269 CB GLN A 18 6.029 -3.075 -11.909 1.00 0.20 C ATOM 270 CG GLN A 18 6.927 -2.901 -10.685 1.00 0.22 C ATOM 271 CD GLN A 18 8.018 -1.872 -10.995 1.00 0.14 C ATOM 272 OE1 GLN A 18 7.846 -0.689 -10.787 1.00 0.68 O ATOM 273 NE2 GLN A 18 9.156 -2.281 -11.485 1.00 0.80 N ATOM 0 HA GLN A 18 7.875 -3.852 -12.781 1.00 0.17 H new ATOM 0 HB2 GLN A 18 5.541 -2.131 -12.153 1.00 0.20 H new ATOM 0 HB3 GLN A 18 5.240 -3.796 -11.696 1.00 0.20 H new ATOM 0 HG2 GLN A 18 6.335 -2.573 -9.830 1.00 0.22 H new ATOM 0 HG3 GLN A 18 7.379 -3.855 -10.413 1.00 0.22 H new ATOM 0 HE21 GLN A 18 9.307 -3.274 -11.662 1.00 0.80 H new ATOM 0 HE22 GLN A 18 9.894 -1.608 -11.691 1.00 0.80 H new ATOM 282 N ARG A 19 6.859 -5.859 -13.671 1.00 0.15 N ATOM 283 CA ARG A 19 6.298 -7.109 -14.249 1.00 0.16 C ATOM 284 C ARG A 19 4.803 -7.200 -13.969 1.00 0.16 C ATOM 285 O ARG A 19 4.045 -7.701 -14.774 1.00 0.17 O ATOM 286 CB ARG A 19 6.988 -8.315 -13.590 1.00 0.17 C ATOM 287 CG ARG A 19 7.992 -7.834 -12.534 1.00 0.10 C ATOM 288 CD ARG A 19 8.574 -9.043 -11.790 1.00 0.10 C ATOM 289 NE ARG A 19 8.120 -10.302 -12.450 1.00 1.38 N ATOM 290 CZ ARG A 19 8.473 -11.454 -11.946 1.00 1.37 C ATOM 291 NH1 ARG A 19 8.905 -11.497 -10.715 1.00 1.55 N ATOM 292 NH2 ARG A 19 8.377 -12.523 -12.687 1.00 1.30 N ATOM 0 H ARG A 19 7.782 -5.955 -13.249 1.00 0.15 H new ATOM 0 HA ARG A 19 6.465 -7.105 -15.326 1.00 0.16 H new ATOM 0 HB2 ARG A 19 6.243 -8.962 -13.127 1.00 0.17 H new ATOM 0 HB3 ARG A 19 7.500 -8.909 -14.347 1.00 0.17 H new ATOM 0 HG2 ARG A 19 8.792 -7.267 -13.010 1.00 0.10 H new ATOM 0 HG3 ARG A 19 7.501 -7.163 -11.830 1.00 0.10 H new ATOM 0 HD2 ARG A 19 9.663 -8.993 -11.789 1.00 0.10 H new ATOM 0 HD3 ARG A 19 8.254 -9.031 -10.748 1.00 0.10 H new ATOM 0 HE ARG A 19 7.539 -10.263 -13.287 1.00 1.38 H new ATOM 0 HH11 ARG A 19 8.962 -10.640 -10.164 1.00 1.55 H new ATOM 0 HH12 ARG A 19 9.185 -12.387 -10.304 1.00 1.55 H new ATOM 0 HH21 ARG A 19 8.031 -12.451 -13.644 1.00 1.30 H new ATOM 0 HH22 ARG A 19 8.648 -13.431 -12.310 1.00 1.30 H new ATOM 306 N CYS A 20 4.411 -6.705 -12.828 1.00 0.31 N ATOM 307 CA CYS A 20 2.972 -6.748 -12.467 1.00 0.30 C ATOM 308 C CYS A 20 2.265 -5.467 -12.928 1.00 0.26 C ATOM 309 O CYS A 20 1.342 -4.987 -12.300 1.00 0.40 O ATOM 310 CB CYS A 20 2.882 -6.897 -10.938 1.00 0.64 C ATOM 311 SG CYS A 20 4.391 -6.571 -9.991 1.00 2.30 S ATOM 0 H CYS A 20 5.024 -6.275 -12.135 1.00 0.31 H new ATOM 0 HA CYS A 20 2.480 -7.587 -12.959 1.00 0.30 H new ATOM 0 HB2 CYS A 20 2.104 -6.225 -10.577 1.00 0.64 H new ATOM 0 HB3 CYS A 20 2.555 -7.913 -10.715 1.00 0.64 H new ATOM 316 N CYS A 21 2.711 -4.948 -14.042 1.00 0.23 N ATOM 317 CA CYS A 21 2.094 -3.706 -14.575 1.00 0.44 C ATOM 318 C CYS A 21 2.379 -3.547 -16.070 1.00 0.55 C ATOM 319 O CYS A 21 1.556 -3.046 -16.810 1.00 1.05 O ATOM 320 CB CYS A 21 2.696 -2.511 -13.831 1.00 0.66 C ATOM 321 SG CYS A 21 2.202 -2.278 -12.105 1.00 0.63 S ATOM 0 H CYS A 21 3.473 -5.331 -14.601 1.00 0.23 H new ATOM 0 HA CYS A 21 1.015 -3.759 -14.431 1.00 0.44 H new ATOM 0 HB2 CYS A 21 3.781 -2.605 -13.862 1.00 0.66 H new ATOM 0 HB3 CYS A 21 2.439 -1.606 -14.381 1.00 0.66 H new ATOM 326 N ALA A 22 3.543 -3.970 -16.488 1.00 0.38 N ATOM 327 CA ALA A 22 3.889 -3.845 -17.932 1.00 0.37 C ATOM 328 C ALA A 22 3.286 -4.993 -18.741 1.00 0.48 C ATOM 329 O ALA A 22 3.325 -6.142 -18.347 1.00 0.49 O ATOM 330 CB ALA A 22 5.414 -3.899 -18.071 1.00 0.46 C ATOM 0 H ALA A 22 4.261 -4.392 -15.899 1.00 0.38 H new ATOM 0 HA ALA A 22 3.490 -2.903 -18.310 1.00 0.37 H new ATOM 0 HB1 ALA A 22 5.687 -3.809 -19.122 1.00 0.46 H new ATOM 0 HB2 ALA A 22 5.860 -3.079 -17.509 1.00 0.46 H new ATOM 0 HB3 ALA A 22 5.782 -4.848 -17.681 1.00 0.46 H new