USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 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= 0.0237 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= -1.91 (180deg=-2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.289 X(o=-0.29,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 147:sc= -0.0565 (180deg=-0.747) USER MOD Single : A 18 GLN : amide:sc= -0.767 X(o=-0.77,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.890 -0.782 -5.901 1.00 0.46 N ATOM 40 CA CYS A 3 2.300 -0.858 -7.267 1.00 0.37 C ATOM 41 C CYS A 3 1.632 -2.205 -7.517 1.00 0.43 C ATOM 42 O CYS A 3 0.663 -2.276 -8.238 1.00 0.68 O ATOM 43 CB CYS A 3 3.432 -0.672 -8.281 1.00 0.23 C ATOM 44 SG CYS A 3 4.439 0.824 -8.136 1.00 0.19 S ATOM 0 HA CYS A 3 1.540 -0.083 -7.366 1.00 0.37 H new ATOM 0 HB2 CYS A 3 4.096 -1.534 -8.207 1.00 0.23 H new ATOM 0 HB3 CYS A 3 2.996 -0.690 -9.280 1.00 0.23 H new ATOM 49 N CYS A 4 2.163 -3.244 -6.927 1.00 0.44 N ATOM 50 CA CYS A 4 1.556 -4.588 -7.132 1.00 0.42 C ATOM 51 C CYS A 4 0.662 -4.972 -5.958 1.00 0.41 C ATOM 52 O CYS A 4 0.004 -5.992 -5.992 1.00 0.44 O ATOM 53 CB CYS A 4 2.682 -5.621 -7.249 1.00 0.48 C ATOM 54 SG CYS A 4 3.929 -5.343 -8.527 1.00 0.44 S ATOM 0 H CYS A 4 2.982 -3.220 -6.319 1.00 0.44 H new ATOM 0 HA CYS A 4 0.950 -4.563 -8.038 1.00 0.42 H new ATOM 0 HB2 CYS A 4 3.191 -5.676 -6.287 1.00 0.48 H new ATOM 0 HB3 CYS A 4 2.229 -6.596 -7.426 1.00 0.48 H new ATOM 59 N THR A 5 0.660 -4.168 -4.930 1.00 0.47 N ATOM 60 CA THR A 5 -0.203 -4.515 -3.772 1.00 0.60 C ATOM 61 C THR A 5 -1.653 -4.118 -4.092 1.00 0.47 C ATOM 62 O THR A 5 -1.881 -3.086 -4.689 1.00 0.61 O ATOM 63 CB THR A 5 0.254 -3.700 -2.554 1.00 0.99 C ATOM 64 OG1 THR A 5 1.635 -3.474 -2.751 1.00 1.16 O ATOM 65 CG2 THR A 5 0.176 -4.500 -1.237 1.00 1.27 C ATOM 0 H THR A 5 1.203 -3.309 -4.843 1.00 0.47 H new ATOM 0 HA THR A 5 -0.135 -5.584 -3.569 1.00 0.60 H new ATOM 0 HB THR A 5 -0.374 -2.812 -2.475 1.00 0.99 H new ATOM 0 HG1 THR A 5 1.991 -2.952 -2.002 1.00 1.16 H new ATOM 0 HG21 THR A 5 0.511 -3.874 -0.410 1.00 1.27 H new ATOM 0 HG22 THR A 5 -0.853 -4.812 -1.061 1.00 1.27 H new ATOM 0 HG23 THR A 5 0.815 -5.380 -1.308 1.00 1.27 H new ATOM 103 N LYS A 8 -3.428 -2.779 -7.125 1.00 0.99 N ATOM 104 CA LYS A 8 -2.122 -2.550 -7.804 1.00 0.86 C ATOM 105 C LYS A 8 -2.102 -1.152 -8.431 1.00 0.81 C ATOM 106 O LYS A 8 -2.955 -0.827 -9.232 1.00 1.63 O ATOM 107 CB LYS A 8 -1.947 -3.597 -8.922 1.00 1.01 C ATOM 108 CG LYS A 8 -2.217 -4.999 -8.368 1.00 1.09 C ATOM 109 CD LYS A 8 -2.201 -6.006 -9.523 1.00 1.14 C ATOM 110 CE LYS A 8 -1.595 -7.323 -9.033 1.00 1.59 C ATOM 111 NZ LYS A 8 -1.918 -8.428 -9.981 1.00 2.96 N ATOM 0 HA LYS A 8 -1.316 -2.635 -7.075 1.00 0.86 H new ATOM 0 HB2 LYS A 8 -2.631 -3.383 -9.743 1.00 1.01 H new ATOM 0 HB3 LYS A 8 -0.936 -3.545 -9.327 1.00 1.01 H new ATOM 0 HG2 LYS A 8 -1.461 -5.263 -7.628 1.00 1.09 H new ATOM 0 HG3 LYS A 8 -3.182 -5.024 -7.861 1.00 1.09 H new ATOM 0 HD2 LYS A 8 -3.214 -6.172 -9.891 1.00 1.14 H new ATOM 0 HD3 LYS A 8 -1.620 -5.612 -10.357 1.00 1.14 H new ATOM 0 HE2 LYS A 8 -0.514 -7.220 -8.939 1.00 1.59 H new ATOM 0 HE3 LYS A 8 -1.980 -7.561 -8.042 1.00 1.59 H new ATOM 0 HZ1 LYS A 8 -1.500 -9.315 -9.635 1.00 2.96 H new ATOM 0 HZ2 LYS A 8 -2.950 -8.535 -10.050 1.00 2.96 H new ATOM 0 HZ3 LYS A 8 -1.529 -8.205 -10.919 1.00 2.96 H new ATOM 125 N LYS A 9 -1.137 -0.347 -8.062 1.00 0.58 N ATOM 126 CA LYS A 9 -1.088 1.022 -8.650 1.00 0.64 C ATOM 127 C LYS A 9 -0.338 1.035 -9.981 1.00 0.69 C ATOM 128 O LYS A 9 0.651 1.722 -10.135 1.00 1.62 O ATOM 129 CB LYS A 9 -0.394 1.983 -7.667 1.00 0.63 C ATOM 130 CG LYS A 9 -0.717 1.561 -6.229 1.00 2.14 C ATOM 131 CD LYS A 9 -0.764 2.797 -5.322 1.00 2.03 C ATOM 132 CE LYS A 9 -2.195 3.338 -5.281 1.00 2.03 C ATOM 133 NZ LYS A 9 -2.761 3.436 -6.655 1.00 2.14 N ATOM 0 H LYS A 9 -0.399 -0.572 -7.395 1.00 0.58 H new ATOM 0 HA LYS A 9 -2.113 1.344 -8.832 1.00 0.64 H new ATOM 0 HB2 LYS A 9 0.684 1.970 -7.828 1.00 0.63 H new ATOM 0 HB3 LYS A 9 -0.730 3.005 -7.842 1.00 0.63 H new ATOM 0 HG2 LYS A 9 -1.674 1.041 -6.200 1.00 2.14 H new ATOM 0 HG3 LYS A 9 0.037 0.862 -5.867 1.00 2.14 H new ATOM 0 HD2 LYS A 9 -0.432 2.538 -4.317 1.00 2.03 H new ATOM 0 HD3 LYS A 9 -0.084 3.563 -5.695 1.00 2.03 H new ATOM 0 HE2 LYS A 9 -2.819 2.684 -4.671 1.00 2.03 H new ATOM 0 HE3 LYS A 9 -2.204 4.320 -4.808 1.00 2.03 H new ATOM 0 HZ1 LYS A 9 -3.668 3.944 -6.621 1.00 2.14 H new ATOM 0 HZ2 LYS A 9 -2.098 3.952 -7.268 1.00 2.14 H new ATOM 0 HZ3 LYS A 9 -2.913 2.481 -7.037 1.00 2.14 H new ATOM 147 N CYS A 10 -0.839 0.287 -10.928 1.00 0.48 N ATOM 148 CA CYS A 10 -0.167 0.245 -12.256 1.00 0.40 C ATOM 149 C CYS A 10 -0.618 1.407 -13.133 1.00 0.48 C ATOM 150 O CYS A 10 -0.676 1.294 -14.343 1.00 0.58 O ATOM 151 CB CYS A 10 -0.523 -1.082 -12.935 1.00 0.42 C ATOM 152 SG CYS A 10 0.317 -2.556 -12.319 1.00 0.27 S ATOM 0 H CYS A 10 -1.675 -0.290 -10.840 1.00 0.48 H new ATOM 0 HA CYS A 10 0.911 0.328 -12.117 1.00 0.40 H new ATOM 0 HB2 CYS A 10 -1.598 -1.237 -12.838 1.00 0.42 H new ATOM 0 HB3 CYS A 10 -0.309 -0.988 -14.000 1.00 0.42 H new ATOM 157 N LYS A 11 -0.927 2.503 -12.493 1.00 0.51 N ATOM 158 CA LYS A 11 -1.378 3.707 -13.239 1.00 0.60 C ATOM 159 C LYS A 11 -0.389 4.843 -13.009 1.00 0.78 C ATOM 160 O LYS A 11 -0.502 5.903 -13.591 1.00 1.34 O ATOM 161 CB LYS A 11 -2.751 4.129 -12.704 1.00 0.69 C ATOM 162 CG LYS A 11 -3.723 4.261 -13.879 1.00 0.60 C ATOM 163 CD LYS A 11 -5.051 4.821 -13.365 1.00 1.40 C ATOM 164 CE LYS A 11 -5.980 5.070 -14.554 1.00 2.26 C ATOM 165 NZ LYS A 11 -6.275 6.524 -14.688 1.00 2.36 N ATOM 0 H LYS A 11 -0.885 2.614 -11.480 1.00 0.51 H new ATOM 0 HA LYS A 11 -1.438 3.483 -14.304 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -3.120 3.392 -11.991 1.00 0.69 H new ATOM 0 HB3 LYS A 11 -2.673 5.077 -12.171 1.00 0.69 H new ATOM 0 HG2 LYS A 11 -3.306 4.920 -14.641 1.00 0.60 H new ATOM 0 HG3 LYS A 11 -3.880 3.290 -14.349 1.00 0.60 H new ATOM 0 HD2 LYS A 11 -5.511 4.120 -12.668 1.00 1.40 H new ATOM 0 HD3 LYS A 11 -4.882 5.749 -12.818 1.00 1.40 H new ATOM 0 HE2 LYS A 11 -5.517 4.701 -15.469 1.00 2.26 H new ATOM 0 HE3 LYS A 11 -6.909 4.515 -14.420 1.00 2.26 H new ATOM 0 HZ1 LYS A 11 -6.907 6.677 -15.500 1.00 2.36 H new ATOM 0 HZ2 LYS A 11 -6.736 6.866 -13.821 1.00 2.36 H new ATOM 0 HZ3 LYS A 11 -5.388 7.046 -14.837 1.00 2.36 H new ATOM 179 N ASP A 12 0.566 4.589 -12.155 1.00 0.67 N ATOM 180 CA ASP A 12 1.587 5.624 -11.857 1.00 0.74 C ATOM 181 C ASP A 12 2.826 5.418 -12.720 1.00 0.58 C ATOM 182 O ASP A 12 3.119 4.318 -13.139 1.00 0.90 O ATOM 183 CB ASP A 12 1.984 5.491 -10.382 1.00 0.89 C ATOM 184 CG ASP A 12 2.097 6.885 -9.762 1.00 1.23 C ATOM 185 OD1 ASP A 12 3.181 7.435 -9.860 1.00 2.26 O ATOM 186 OD2 ASP A 12 1.092 7.321 -9.224 1.00 1.22 O ATOM 0 H ASP A 12 0.680 3.708 -11.653 1.00 0.67 H new ATOM 0 HA ASP A 12 1.175 6.611 -12.066 1.00 0.74 H new ATOM 0 HB2 ASP A 12 1.241 4.901 -9.845 1.00 0.89 H new ATOM 0 HB3 ASP A 12 2.934 4.964 -10.295 1.00 0.89 H new ATOM 191 N ALA A 13 3.532 6.485 -12.965 1.00 0.33 N ATOM 192 CA ALA A 13 4.756 6.374 -13.801 1.00 0.36 C ATOM 193 C ALA A 13 5.742 5.375 -13.218 1.00 0.27 C ATOM 194 O ALA A 13 6.140 4.430 -13.870 1.00 0.41 O ATOM 195 CB ALA A 13 5.463 7.731 -13.816 1.00 0.52 C ATOM 0 H ALA A 13 3.316 7.422 -12.625 1.00 0.33 H new ATOM 0 HA ALA A 13 4.451 6.051 -14.796 1.00 0.36 H new ATOM 0 HB1 ALA A 13 6.364 7.665 -14.426 1.00 0.52 H new ATOM 0 HB2 ALA A 13 4.796 8.484 -14.234 1.00 0.52 H new ATOM 0 HB3 ALA A 13 5.734 8.011 -12.798 1.00 0.52 H new ATOM 201 N GLN A 14 6.119 5.613 -11.994 1.00 0.25 N ATOM 202 CA GLN A 14 7.081 4.701 -11.336 1.00 0.24 C ATOM 203 C GLN A 14 6.515 3.291 -11.153 1.00 0.26 C ATOM 204 O GLN A 14 7.207 2.413 -10.675 1.00 0.39 O ATOM 205 CB GLN A 14 7.408 5.271 -9.950 1.00 0.22 C ATOM 206 CG GLN A 14 8.412 6.416 -10.098 1.00 0.72 C ATOM 207 CD GLN A 14 8.651 7.056 -8.729 1.00 0.32 C ATOM 208 OE1 GLN A 14 8.663 8.263 -8.590 1.00 1.91 O ATOM 209 NE2 GLN A 14 8.848 6.284 -7.696 1.00 2.38 N ATOM 0 H GLN A 14 5.801 6.398 -11.426 1.00 0.25 H new ATOM 0 HA GLN A 14 7.965 4.628 -11.970 1.00 0.24 H new ATOM 0 HB2 GLN A 14 6.499 5.630 -9.468 1.00 0.22 H new ATOM 0 HB3 GLN A 14 7.821 4.490 -9.311 1.00 0.22 H new ATOM 0 HG2 GLN A 14 9.351 6.042 -10.507 1.00 0.72 H new ATOM 0 HG3 GLN A 14 8.033 7.160 -10.799 1.00 0.72 H new ATOM 0 HE21 GLN A 14 8.839 5.270 -7.808 1.00 2.38 H new ATOM 0 HE22 GLN A 14 9.011 6.694 -6.776 1.00 2.38 H new ATOM 218 N CYS A 15 5.277 3.099 -11.535 1.00 0.19 N ATOM 219 CA CYS A 15 4.662 1.745 -11.383 1.00 0.18 C ATOM 220 C CYS A 15 4.456 1.047 -12.723 1.00 0.20 C ATOM 221 O CYS A 15 3.991 -0.074 -12.766 1.00 0.29 O ATOM 222 CB CYS A 15 3.297 1.912 -10.713 1.00 0.17 C ATOM 223 SG CYS A 15 3.285 2.274 -8.941 1.00 0.12 S ATOM 0 H CYS A 15 4.672 3.812 -11.941 1.00 0.19 H new ATOM 0 HA CYS A 15 5.339 1.133 -10.787 1.00 0.18 H new ATOM 0 HB2 CYS A 15 2.765 2.714 -11.225 1.00 0.17 H new ATOM 0 HB3 CYS A 15 2.727 0.997 -10.875 1.00 0.17 H new ATOM 228 N LYS A 16 4.787 1.709 -13.795 1.00 0.15 N ATOM 229 CA LYS A 16 4.600 1.058 -15.112 1.00 0.16 C ATOM 230 C LYS A 16 5.685 0.003 -15.370 1.00 0.18 C ATOM 231 O LYS A 16 5.387 -1.071 -15.853 1.00 0.19 O ATOM 232 CB LYS A 16 4.619 2.124 -16.220 1.00 0.17 C ATOM 233 CG LYS A 16 3.248 2.155 -16.901 1.00 0.15 C ATOM 234 CD LYS A 16 2.181 2.567 -15.878 1.00 2.45 C ATOM 235 CE LYS A 16 1.303 3.668 -16.481 1.00 1.53 C ATOM 236 NZ LYS A 16 0.775 3.246 -17.810 1.00 2.54 N ATOM 0 H LYS A 16 5.171 2.654 -13.815 1.00 0.15 H new ATOM 0 HA LYS A 16 3.636 0.550 -15.113 1.00 0.16 H new ATOM 0 HB2 LYS A 16 4.853 3.102 -15.799 1.00 0.17 H new ATOM 0 HB3 LYS A 16 5.397 1.897 -16.949 1.00 0.17 H new ATOM 0 HG2 LYS A 16 3.259 2.857 -17.734 1.00 0.15 H new ATOM 0 HG3 LYS A 16 3.012 1.174 -17.314 1.00 0.15 H new ATOM 0 HD2 LYS A 16 1.570 1.706 -15.606 1.00 2.45 H new ATOM 0 HD3 LYS A 16 2.655 2.924 -14.964 1.00 2.45 H new ATOM 0 HE2 LYS A 16 0.475 3.890 -15.808 1.00 1.53 H new ATOM 0 HE3 LYS A 16 1.882 4.585 -16.588 1.00 1.53 H new ATOM 0 HZ1 LYS A 16 -0.171 3.654 -17.953 1.00 2.54 H new ATOM 0 HZ2 LYS A 16 1.414 3.581 -18.559 1.00 2.54 H new ATOM 0 HZ3 LYS A 16 0.713 2.208 -17.846 1.00 2.54 H new ATOM 265 N GLN A 18 6.862 -2.290 -13.998 1.00 0.21 N ATOM 266 CA GLN A 18 6.707 -3.325 -12.952 1.00 0.26 C ATOM 267 C GLN A 18 6.085 -4.583 -13.534 1.00 0.21 C ATOM 268 O GLN A 18 5.012 -4.556 -14.099 1.00 0.15 O ATOM 269 CB GLN A 18 5.773 -2.767 -11.870 1.00 0.31 C ATOM 270 CG GLN A 18 6.485 -2.784 -10.514 1.00 0.46 C ATOM 271 CD GLN A 18 7.745 -1.919 -10.580 1.00 0.54 C ATOM 272 OE1 GLN A 18 8.856 -2.417 -10.573 1.00 2.20 O ATOM 273 NE2 GLN A 18 7.621 -0.623 -10.644 1.00 2.26 N ATOM 0 HA GLN A 18 7.684 -3.577 -12.540 1.00 0.26 H new ATOM 0 HB2 GLN A 18 5.475 -1.749 -12.123 1.00 0.31 H new ATOM 0 HB3 GLN A 18 4.861 -3.363 -11.820 1.00 0.31 H new ATOM 0 HG2 GLN A 18 5.817 -2.411 -9.737 1.00 0.46 H new ATOM 0 HG3 GLN A 18 6.748 -3.807 -10.244 1.00 0.46 H new ATOM 0 HE21 GLN A 18 6.693 -0.199 -10.650 1.00 2.26 H new ATOM 0 HE22 GLN A 18 8.452 -0.033 -10.688 1.00 2.26 H new ATOM 282 N ARG A 19 6.795 -5.654 -13.384 1.00 0.31 N ATOM 283 CA ARG A 19 6.311 -6.959 -13.904 1.00 0.35 C ATOM 284 C ARG A 19 4.805 -7.125 -13.716 1.00 0.21 C ATOM 285 O ARG A 19 4.155 -7.809 -14.481 1.00 0.18 O ATOM 286 CB ARG A 19 7.019 -8.061 -13.109 1.00 0.57 C ATOM 287 CG ARG A 19 8.526 -7.988 -13.364 1.00 1.05 C ATOM 288 CD ARG A 19 9.077 -9.408 -13.460 1.00 1.78 C ATOM 289 NE ARG A 19 8.583 -10.027 -14.721 1.00 2.09 N ATOM 290 CZ ARG A 19 8.956 -11.237 -15.030 1.00 2.57 C ATOM 291 NH1 ARG A 19 8.687 -12.211 -14.205 1.00 3.29 N ATOM 292 NH2 ARG A 19 9.585 -11.433 -16.155 1.00 2.79 N ATOM 0 H ARG A 19 7.702 -5.686 -12.918 1.00 0.31 H new ATOM 0 HA ARG A 19 6.525 -7.013 -14.971 1.00 0.35 H new ATOM 0 HB2 ARG A 19 6.814 -7.945 -12.045 1.00 0.57 H new ATOM 0 HB3 ARG A 19 6.637 -9.039 -13.403 1.00 0.57 H new ATOM 0 HG2 ARG A 19 8.727 -7.442 -14.286 1.00 1.05 H new ATOM 0 HG3 ARG A 19 9.020 -7.445 -12.558 1.00 1.05 H new ATOM 0 HD2 ARG A 19 10.167 -9.392 -13.448 1.00 1.78 H new ATOM 0 HD3 ARG A 19 8.758 -9.996 -12.600 1.00 1.78 H new ATOM 0 HE ARG A 19 7.958 -9.508 -15.338 1.00 2.09 H new ATOM 0 HH11 ARG A 19 8.192 -12.020 -13.334 1.00 3.29 H new ATOM 0 HH12 ARG A 19 8.972 -13.164 -14.431 1.00 3.29 H new ATOM 0 HH21 ARG A 19 9.777 -10.647 -16.776 1.00 2.79 H new ATOM 0 HH22 ARG A 19 9.885 -12.373 -16.415 1.00 2.79 H new ATOM 306 N CYS A 20 4.276 -6.505 -12.698 1.00 0.24 N ATOM 307 CA CYS A 20 2.814 -6.624 -12.457 1.00 0.25 C ATOM 308 C CYS A 20 2.045 -5.497 -13.144 1.00 0.24 C ATOM 309 O CYS A 20 0.974 -5.130 -12.709 1.00 0.33 O ATOM 310 CB CYS A 20 2.568 -6.529 -10.947 1.00 0.43 C ATOM 311 SG CYS A 20 2.840 -4.916 -10.171 1.00 0.53 S ATOM 0 H CYS A 20 4.787 -5.928 -12.030 1.00 0.24 H new ATOM 0 HA CYS A 20 2.468 -7.576 -12.861 1.00 0.25 H new ATOM 0 HB2 CYS A 20 1.539 -6.830 -10.752 1.00 0.43 H new ATOM 0 HB3 CYS A 20 3.212 -7.256 -10.452 1.00 0.43 H new ATOM 316 N CYS A 21 2.599 -4.977 -14.209 1.00 0.16 N ATOM 317 CA CYS A 21 1.904 -3.871 -14.927 1.00 0.15 C ATOM 318 C CYS A 21 2.119 -3.970 -16.438 1.00 0.20 C ATOM 319 O CYS A 21 1.311 -4.537 -17.144 1.00 0.60 O ATOM 320 CB CYS A 21 2.472 -2.538 -14.421 1.00 0.12 C ATOM 321 SG CYS A 21 2.271 -2.182 -12.661 1.00 0.09 S ATOM 0 H CYS A 21 3.492 -5.267 -14.608 1.00 0.16 H new ATOM 0 HA CYS A 21 0.833 -3.939 -14.734 1.00 0.15 H new ATOM 0 HB2 CYS A 21 3.537 -2.512 -14.653 1.00 0.12 H new ATOM 0 HB3 CYS A 21 2.003 -1.733 -14.986 1.00 0.12 H new ATOM 326 N ALA A 22 3.209 -3.417 -16.907 1.00 0.55 N ATOM 327 CA ALA A 22 3.486 -3.471 -18.366 1.00 0.62 C ATOM 328 C ALA A 22 3.873 -4.884 -18.802 1.00 0.51 C ATOM 329 O ALA A 22 3.037 -5.698 -19.143 1.00 1.36 O ATOM 330 CB ALA A 22 4.656 -2.527 -18.668 1.00 1.34 C ATOM 0 H ALA A 22 3.911 -2.935 -16.345 1.00 0.55 H new ATOM 0 HA ALA A 22 2.587 -3.176 -18.907 1.00 0.62 H new ATOM 0 HB1 ALA A 22 4.877 -2.551 -19.735 1.00 1.34 H new ATOM 0 HB2 ALA A 22 4.389 -1.512 -18.375 1.00 1.34 H new ATOM 0 HB3 ALA A 22 5.535 -2.847 -18.108 1.00 1.34 H new