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= 0.0438 USER MOD Single : A 8 LYS NZ :NH3+ 146:sc= 0.362 (180deg=-1.61!) USER MOD Single : A 9 LYS NZ :NH3+ 142:sc= -0.199 (180deg=-1.35!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.43) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0866 X(o=-0.087,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.397 -1.111 -6.049 1.00 0.20 N ATOM 40 CA CYS A 3 1.911 -1.200 -7.451 1.00 0.26 C ATOM 41 C CYS A 3 1.249 -2.547 -7.727 1.00 0.32 C ATOM 42 O CYS A 3 0.345 -2.633 -8.535 1.00 0.56 O ATOM 43 CB CYS A 3 3.123 -1.032 -8.378 1.00 0.30 C ATOM 44 SG CYS A 3 4.200 0.393 -8.072 1.00 0.30 S ATOM 0 HA CYS A 3 1.167 -0.422 -7.624 1.00 0.26 H new ATOM 0 HB2 CYS A 3 3.729 -1.936 -8.311 1.00 0.30 H new ATOM 0 HB3 CYS A 3 2.759 -0.968 -9.403 1.00 0.30 H new ATOM 49 N CYS A 4 1.704 -3.571 -7.049 1.00 0.21 N ATOM 50 CA CYS A 4 1.108 -4.920 -7.263 1.00 0.22 C ATOM 51 C CYS A 4 0.282 -5.362 -6.058 1.00 0.20 C ATOM 52 O CYS A 4 -0.581 -6.207 -6.181 1.00 0.48 O ATOM 53 CB CYS A 4 2.244 -5.929 -7.470 1.00 0.33 C ATOM 54 SG CYS A 4 3.633 -5.416 -8.511 1.00 0.53 S ATOM 0 H CYS A 4 2.457 -3.530 -6.362 1.00 0.21 H new ATOM 0 HA CYS A 4 0.454 -4.874 -8.134 1.00 0.22 H new ATOM 0 HB2 CYS A 4 2.639 -6.198 -6.490 1.00 0.33 H new ATOM 0 HB3 CYS A 4 1.816 -6.834 -7.901 1.00 0.33 H new ATOM 59 N THR A 5 0.554 -4.799 -4.911 1.00 0.25 N ATOM 60 CA THR A 5 -0.238 -5.210 -3.723 1.00 0.15 C ATOM 61 C THR A 5 -1.600 -4.501 -3.759 1.00 0.10 C ATOM 62 O THR A 5 -1.676 -3.353 -4.148 1.00 0.15 O ATOM 63 CB THR A 5 0.489 -4.755 -2.446 1.00 0.14 C ATOM 64 OG1 THR A 5 1.863 -4.707 -2.786 1.00 0.16 O ATOM 65 CG2 THR A 5 0.403 -5.794 -1.308 1.00 0.15 C ATOM 0 H THR A 5 1.271 -4.092 -4.749 1.00 0.25 H new ATOM 0 HA THR A 5 -0.363 -6.293 -3.730 1.00 0.15 H new ATOM 0 HB THR A 5 0.046 -3.817 -2.112 1.00 0.14 H new ATOM 0 HG1 THR A 5 2.383 -4.419 -2.007 1.00 0.16 H new ATOM 0 HG21 THR A 5 0.933 -5.419 -0.432 1.00 0.15 H new ATOM 0 HG22 THR A 5 -0.642 -5.968 -1.052 1.00 0.15 H new ATOM 0 HG23 THR A 5 0.857 -6.730 -1.634 1.00 0.15 H new ATOM 103 N LYS A 8 -3.729 -2.637 -6.266 1.00 0.11 N ATOM 104 CA LYS A 8 -2.572 -2.547 -7.198 1.00 0.18 C ATOM 105 C LYS A 8 -2.619 -1.215 -7.944 1.00 0.27 C ATOM 106 O LYS A 8 -3.685 -0.733 -8.277 1.00 0.65 O ATOM 107 CB LYS A 8 -2.632 -3.686 -8.236 1.00 0.16 C ATOM 108 CG LYS A 8 -3.268 -4.939 -7.630 1.00 0.54 C ATOM 109 CD LYS A 8 -3.275 -6.044 -8.694 1.00 0.77 C ATOM 110 CE LYS A 8 -2.504 -7.268 -8.186 1.00 0.51 C ATOM 111 NZ LYS A 8 -2.943 -7.637 -6.808 1.00 1.39 N ATOM 0 HA LYS A 8 -1.653 -2.626 -6.617 1.00 0.18 H new ATOM 0 HB2 LYS A 8 -3.208 -3.364 -9.104 1.00 0.16 H new ATOM 0 HB3 LYS A 8 -1.627 -3.917 -8.588 1.00 0.16 H new ATOM 0 HG2 LYS A 8 -2.708 -5.262 -6.752 1.00 0.54 H new ATOM 0 HG3 LYS A 8 -4.284 -4.726 -7.299 1.00 0.54 H new ATOM 0 HD2 LYS A 8 -4.301 -6.324 -8.932 1.00 0.77 H new ATOM 0 HD3 LYS A 8 -2.823 -5.676 -9.615 1.00 0.77 H new ATOM 0 HE2 LYS A 8 -2.663 -8.109 -8.861 1.00 0.51 H new ATOM 0 HE3 LYS A 8 -1.435 -7.056 -8.187 1.00 0.51 H new ATOM 0 HZ1 LYS A 8 -2.901 -8.670 -6.695 1.00 1.39 H new ATOM 0 HZ2 LYS A 8 -2.315 -7.187 -6.112 1.00 1.39 H new ATOM 0 HZ3 LYS A 8 -3.919 -7.311 -6.656 1.00 1.39 H new ATOM 125 N LYS A 9 -1.466 -0.639 -8.177 1.00 0.26 N ATOM 126 CA LYS A 9 -1.415 0.664 -8.901 1.00 0.27 C ATOM 127 C LYS A 9 -0.439 0.577 -10.066 1.00 0.26 C ATOM 128 O LYS A 9 0.754 0.562 -9.867 1.00 0.48 O ATOM 129 CB LYS A 9 -0.948 1.765 -7.931 1.00 0.44 C ATOM 130 CG LYS A 9 -1.887 1.810 -6.717 1.00 1.49 C ATOM 131 CD LYS A 9 -3.253 2.382 -7.124 1.00 2.40 C ATOM 132 CE LYS A 9 -3.611 3.540 -6.189 1.00 1.45 C ATOM 133 NZ LYS A 9 -2.527 4.563 -6.176 1.00 1.05 N ATOM 0 H LYS A 9 -0.560 -1.016 -7.897 1.00 0.26 H new ATOM 0 HA LYS A 9 -2.408 0.899 -9.283 1.00 0.27 H new ATOM 0 HB2 LYS A 9 0.074 1.569 -7.607 1.00 0.44 H new ATOM 0 HB3 LYS A 9 -0.943 2.731 -8.436 1.00 0.44 H new ATOM 0 HG2 LYS A 9 -2.012 0.808 -6.307 1.00 1.49 H new ATOM 0 HG3 LYS A 9 -1.447 2.423 -5.931 1.00 1.49 H new ATOM 0 HD2 LYS A 9 -3.223 2.729 -8.157 1.00 2.40 H new ATOM 0 HD3 LYS A 9 -4.016 1.606 -7.071 1.00 2.40 H new ATOM 0 HE2 LYS A 9 -4.546 3.998 -6.511 1.00 1.45 H new ATOM 0 HE3 LYS A 9 -3.773 3.162 -5.180 1.00 1.45 H new ATOM 0 HZ1 LYS A 9 -2.947 5.513 -6.130 1.00 1.05 H new ATOM 0 HZ2 LYS A 9 -1.918 4.413 -5.347 1.00 1.05 H new ATOM 0 HZ3 LYS A 9 -1.959 4.478 -7.043 1.00 1.05 H new ATOM 147 N CYS A 10 -0.978 0.511 -11.258 1.00 0.13 N ATOM 148 CA CYS A 10 -0.112 0.423 -12.472 1.00 0.12 C ATOM 149 C CYS A 10 -0.432 1.544 -13.458 1.00 0.10 C ATOM 150 O CYS A 10 -0.284 1.378 -14.653 1.00 0.14 O ATOM 151 CB CYS A 10 -0.382 -0.928 -13.147 1.00 0.13 C ATOM 152 SG CYS A 10 0.260 -2.407 -12.320 1.00 0.17 S ATOM 0 H CYS A 10 -1.981 0.514 -11.442 1.00 0.13 H new ATOM 0 HA CYS A 10 0.933 0.518 -12.176 1.00 0.12 H new ATOM 0 HB2 CYS A 10 -1.461 -1.042 -13.255 1.00 0.13 H new ATOM 0 HB3 CYS A 10 0.038 -0.894 -14.152 1.00 0.13 H new ATOM 157 N LYS A 11 -0.854 2.666 -12.933 1.00 0.06 N ATOM 158 CA LYS A 11 -1.190 3.816 -13.817 1.00 0.10 C ATOM 159 C LYS A 11 -0.140 4.912 -13.688 1.00 0.07 C ATOM 160 O LYS A 11 0.077 5.681 -14.604 1.00 0.16 O ATOM 161 CB LYS A 11 -2.551 4.372 -13.382 1.00 0.21 C ATOM 162 CG LYS A 11 -3.136 5.222 -14.512 1.00 1.82 C ATOM 163 CD LYS A 11 -3.883 4.315 -15.498 1.00 3.07 C ATOM 164 CE LYS A 11 -5.358 4.227 -15.095 1.00 2.22 C ATOM 165 NZ LYS A 11 -6.108 3.373 -16.060 1.00 2.54 N ATOM 0 H LYS A 11 -0.979 2.833 -11.935 1.00 0.06 H new ATOM 0 HA LYS A 11 -1.219 3.482 -14.854 1.00 0.10 H new ATOM 0 HB2 LYS A 11 -3.229 3.554 -13.138 1.00 0.21 H new ATOM 0 HB3 LYS A 11 -2.439 4.973 -12.480 1.00 0.21 H new ATOM 0 HG2 LYS A 11 -3.815 5.971 -14.104 1.00 1.82 H new ATOM 0 HG3 LYS A 11 -2.340 5.760 -15.027 1.00 1.82 H new ATOM 0 HD2 LYS A 11 -3.795 4.710 -16.510 1.00 3.07 H new ATOM 0 HD3 LYS A 11 -3.437 3.321 -15.504 1.00 3.07 H new ATOM 0 HE2 LYS A 11 -5.443 3.813 -14.090 1.00 2.22 H new ATOM 0 HE3 LYS A 11 -5.795 5.225 -15.067 1.00 2.22 H new ATOM 0 HZ1 LYS A 11 -7.107 3.322 -15.775 1.00 2.54 H new ATOM 0 HZ2 LYS A 11 -6.041 3.784 -17.013 1.00 2.54 H new ATOM 0 HZ3 LYS A 11 -5.700 2.416 -16.066 1.00 2.54 H new ATOM 179 N ASP A 12 0.493 4.963 -12.549 1.00 0.14 N ATOM 180 CA ASP A 12 1.532 6.002 -12.348 1.00 0.13 C ATOM 181 C ASP A 12 2.797 5.642 -13.116 1.00 0.12 C ATOM 182 O ASP A 12 2.886 4.589 -13.718 1.00 0.22 O ATOM 183 CB ASP A 12 1.871 6.077 -10.854 1.00 0.16 C ATOM 184 CG ASP A 12 0.676 6.652 -10.089 1.00 0.60 C ATOM 185 OD1 ASP A 12 -0.400 6.623 -10.664 1.00 2.35 O ATOM 186 OD2 ASP A 12 0.907 7.086 -8.972 1.00 1.06 O ATOM 0 H ASP A 12 0.336 4.337 -11.759 1.00 0.14 H new ATOM 0 HA ASP A 12 1.154 6.959 -12.708 1.00 0.13 H new ATOM 0 HB2 ASP A 12 2.116 5.085 -10.475 1.00 0.16 H new ATOM 0 HB3 ASP A 12 2.750 6.703 -10.700 1.00 0.16 H new ATOM 191 N ALA A 13 3.754 6.523 -13.083 1.00 0.08 N ATOM 192 CA ALA A 13 5.022 6.250 -13.806 1.00 0.10 C ATOM 193 C ALA A 13 5.876 5.236 -13.058 1.00 0.10 C ATOM 194 O ALA A 13 6.207 4.193 -13.573 1.00 0.06 O ATOM 195 CB ALA A 13 5.827 7.549 -13.877 1.00 0.18 C ATOM 0 H ALA A 13 3.713 7.415 -12.590 1.00 0.08 H new ATOM 0 HA ALA A 13 4.775 5.861 -14.794 1.00 0.10 H new ATOM 0 HB1 ALA A 13 6.763 7.368 -14.405 1.00 0.18 H new ATOM 0 HB2 ALA A 13 5.250 8.306 -14.409 1.00 0.18 H new ATOM 0 HB3 ALA A 13 6.042 7.900 -12.868 1.00 0.18 H new ATOM 201 N GLN A 14 6.207 5.578 -11.852 1.00 0.19 N ATOM 202 CA GLN A 14 7.043 4.674 -11.023 1.00 0.24 C ATOM 203 C GLN A 14 6.523 3.233 -10.988 1.00 0.17 C ATOM 204 O GLN A 14 7.281 2.315 -10.746 1.00 0.49 O ATOM 205 CB GLN A 14 7.032 5.214 -9.589 1.00 0.51 C ATOM 206 CG GLN A 14 7.213 6.730 -9.624 1.00 0.77 C ATOM 207 CD GLN A 14 8.064 7.157 -8.428 1.00 0.82 C ATOM 208 OE1 GLN A 14 9.112 6.599 -8.168 1.00 0.51 O ATOM 209 NE2 GLN A 14 7.650 8.136 -7.673 1.00 1.26 N ATOM 0 H GLN A 14 5.933 6.450 -11.400 1.00 0.19 H new ATOM 0 HA GLN A 14 8.041 4.651 -11.462 1.00 0.24 H new ATOM 0 HB2 GLN A 14 6.093 4.959 -9.098 1.00 0.51 H new ATOM 0 HB3 GLN A 14 7.831 4.753 -9.008 1.00 0.51 H new ATOM 0 HG2 GLN A 14 7.694 7.030 -10.555 1.00 0.77 H new ATOM 0 HG3 GLN A 14 6.243 7.226 -9.592 1.00 0.77 H new ATOM 0 HE21 GLN A 14 6.771 8.608 -7.886 1.00 1.26 H new ATOM 0 HE22 GLN A 14 8.205 8.430 -6.869 1.00 1.26 H new ATOM 218 N CYS A 15 5.255 3.056 -11.234 1.00 0.28 N ATOM 219 CA CYS A 15 4.694 1.676 -11.209 1.00 0.17 C ATOM 220 C CYS A 15 4.568 1.051 -12.600 1.00 0.05 C ATOM 221 O CYS A 15 4.147 -0.082 -12.723 1.00 0.14 O ATOM 222 CB CYS A 15 3.297 1.753 -10.604 1.00 0.31 C ATOM 223 SG CYS A 15 3.173 1.964 -8.814 1.00 0.25 S ATOM 0 H CYS A 15 4.589 3.798 -11.449 1.00 0.28 H new ATOM 0 HA CYS A 15 5.376 1.053 -10.630 1.00 0.17 H new ATOM 0 HB2 CYS A 15 2.771 2.582 -11.078 1.00 0.31 H new ATOM 0 HB3 CYS A 15 2.763 0.841 -10.873 1.00 0.31 H new ATOM 228 N LYS A 16 4.919 1.780 -13.618 1.00 0.09 N ATOM 229 CA LYS A 16 4.806 1.196 -14.979 1.00 0.13 C ATOM 230 C LYS A 16 5.917 0.169 -15.251 1.00 0.14 C ATOM 231 O LYS A 16 5.648 -0.890 -15.780 1.00 0.17 O ATOM 232 CB LYS A 16 4.851 2.322 -16.026 1.00 0.20 C ATOM 233 CG LYS A 16 3.514 2.365 -16.771 1.00 0.26 C ATOM 234 CD LYS A 16 3.542 3.489 -17.815 1.00 0.28 C ATOM 235 CE LYS A 16 2.172 4.175 -17.859 1.00 0.24 C ATOM 236 NZ LYS A 16 1.981 4.873 -19.159 1.00 0.61 N ATOM 0 H LYS A 16 5.272 2.736 -13.570 1.00 0.09 H new ATOM 0 HA LYS A 16 3.854 0.670 -15.047 1.00 0.13 H new ATOM 0 HB2 LYS A 16 5.043 3.279 -15.541 1.00 0.20 H new ATOM 0 HB3 LYS A 16 5.667 2.151 -16.728 1.00 0.20 H new ATOM 0 HG2 LYS A 16 3.326 1.408 -17.257 1.00 0.26 H new ATOM 0 HG3 LYS A 16 2.699 2.530 -16.066 1.00 0.26 H new ATOM 0 HD2 LYS A 16 4.316 4.214 -17.565 1.00 0.28 H new ATOM 0 HD3 LYS A 16 3.790 3.084 -18.796 1.00 0.28 H new ATOM 0 HE2 LYS A 16 1.384 3.436 -17.717 1.00 0.24 H new ATOM 0 HE3 LYS A 16 2.090 4.890 -17.040 1.00 0.24 H new ATOM 0 HZ1 LYS A 16 1.048 5.332 -19.173 1.00 0.61 H new ATOM 0 HZ2 LYS A 16 2.723 5.592 -19.279 1.00 0.61 H new ATOM 0 HZ3 LYS A 16 2.038 4.183 -19.935 1.00 0.61 H new ATOM 265 N GLN A 18 7.124 -2.307 -14.173 1.00 0.13 N ATOM 266 CA GLN A 18 6.935 -3.436 -13.237 1.00 0.18 C ATOM 267 C GLN A 18 6.326 -4.624 -13.965 1.00 0.30 C ATOM 268 O GLN A 18 5.308 -4.502 -14.615 1.00 0.48 O ATOM 269 CB GLN A 18 5.955 -2.989 -12.143 1.00 0.28 C ATOM 270 CG GLN A 18 6.700 -2.843 -10.817 1.00 0.31 C ATOM 271 CD GLN A 18 7.837 -1.836 -10.988 1.00 0.26 C ATOM 272 OE1 GLN A 18 7.612 -0.657 -11.174 1.00 0.41 O ATOM 273 NE2 GLN A 18 9.069 -2.256 -10.939 1.00 0.35 N ATOM 0 HA GLN A 18 7.898 -3.725 -12.815 1.00 0.18 H new ATOM 0 HB2 GLN A 18 5.494 -2.041 -12.419 1.00 0.28 H new ATOM 0 HB3 GLN A 18 5.150 -3.717 -12.042 1.00 0.28 H new ATOM 0 HG2 GLN A 18 6.016 -2.509 -10.037 1.00 0.31 H new ATOM 0 HG3 GLN A 18 7.097 -3.808 -10.501 1.00 0.31 H new ATOM 0 HE21 GLN A 18 9.265 -3.245 -10.783 1.00 0.35 H new ATOM 0 HE22 GLN A 18 9.838 -1.596 -11.056 1.00 0.35 H new ATOM 282 N ARG A 19 6.968 -5.745 -13.855 1.00 0.20 N ATOM 283 CA ARG A 19 6.442 -6.959 -14.532 1.00 0.31 C ATOM 284 C ARG A 19 4.960 -7.146 -14.205 1.00 0.34 C ATOM 285 O ARG A 19 4.234 -7.789 -14.935 1.00 0.38 O ATOM 286 CB ARG A 19 7.225 -8.172 -14.023 1.00 0.40 C ATOM 287 CG ARG A 19 8.032 -8.774 -15.179 1.00 2.85 C ATOM 288 CD ARG A 19 7.083 -9.419 -16.195 1.00 4.61 C ATOM 289 NE ARG A 19 7.514 -10.826 -16.420 1.00 4.20 N ATOM 290 CZ ARG A 19 6.974 -11.517 -17.388 1.00 5.53 C ATOM 291 NH1 ARG A 19 6.674 -10.909 -18.503 1.00 7.91 N ATOM 292 NH2 ARG A 19 6.747 -12.789 -17.207 1.00 4.62 N ATOM 0 H ARG A 19 7.832 -5.876 -13.328 1.00 0.20 H new ATOM 0 HA ARG A 19 6.554 -6.854 -15.611 1.00 0.31 H new ATOM 0 HB2 ARG A 19 7.892 -7.875 -13.214 1.00 0.40 H new ATOM 0 HB3 ARG A 19 6.541 -8.916 -13.615 1.00 0.40 H new ATOM 0 HG2 ARG A 19 8.625 -7.998 -15.663 1.00 2.85 H new ATOM 0 HG3 ARG A 19 8.731 -9.518 -14.798 1.00 2.85 H new ATOM 0 HD2 ARG A 19 6.058 -9.392 -15.826 1.00 4.61 H new ATOM 0 HD3 ARG A 19 7.099 -8.864 -17.133 1.00 4.61 H new ATOM 0 HE ARG A 19 8.226 -11.247 -15.823 1.00 4.20 H new ATOM 0 HH11 ARG A 19 6.862 -9.912 -18.607 1.00 7.91 H new ATOM 0 HH12 ARG A 19 6.252 -11.431 -19.271 1.00 7.91 H new ATOM 0 HH21 ARG A 19 6.991 -13.229 -16.320 1.00 4.62 H new ATOM 0 HH22 ARG A 19 6.326 -13.343 -17.953 1.00 4.62 H new ATOM 306 N CYS A 20 4.545 -6.581 -13.101 1.00 0.33 N ATOM 307 CA CYS A 20 3.117 -6.711 -12.704 1.00 0.38 C ATOM 308 C CYS A 20 2.306 -5.530 -13.237 1.00 0.24 C ATOM 309 O CYS A 20 1.250 -5.212 -12.726 1.00 0.34 O ATOM 310 CB CYS A 20 3.037 -6.722 -11.172 1.00 0.53 C ATOM 311 SG CYS A 20 2.811 -5.132 -10.335 1.00 0.69 S ATOM 0 H CYS A 20 5.130 -6.040 -12.464 1.00 0.33 H new ATOM 0 HA CYS A 20 2.709 -7.633 -13.118 1.00 0.38 H new ATOM 0 HB2 CYS A 20 2.213 -7.374 -10.883 1.00 0.53 H new ATOM 0 HB3 CYS A 20 3.952 -7.176 -10.791 1.00 0.53 H new ATOM 316 N CYS A 21 2.824 -4.901 -14.260 1.00 0.11 N ATOM 317 CA CYS A 21 2.111 -3.737 -14.855 1.00 0.18 C ATOM 318 C CYS A 21 2.382 -3.659 -16.352 1.00 0.28 C ATOM 319 O CYS A 21 1.470 -3.669 -17.154 1.00 0.34 O ATOM 320 CB CYS A 21 2.617 -2.442 -14.199 1.00 0.28 C ATOM 321 SG CYS A 21 2.268 -2.215 -12.442 1.00 0.29 S ATOM 0 H CYS A 21 3.708 -5.144 -14.707 1.00 0.11 H new ATOM 0 HA CYS A 21 1.041 -3.858 -14.685 1.00 0.18 H new ATOM 0 HB2 CYS A 21 3.697 -2.393 -14.338 1.00 0.28 H new ATOM 0 HB3 CYS A 21 2.187 -1.599 -14.740 1.00 0.28 H new ATOM 326 N ALA A 22 3.638 -3.585 -16.698 1.00 0.32 N ATOM 327 CA ALA A 22 3.990 -3.506 -18.137 1.00 0.46 C ATOM 328 C ALA A 22 3.477 -4.732 -18.886 1.00 0.61 C ATOM 329 O ALA A 22 3.153 -5.748 -18.303 1.00 0.83 O ATOM 330 CB ALA A 22 5.519 -3.453 -18.255 1.00 0.29 C ATOM 0 H ALA A 22 4.426 -3.576 -16.051 1.00 0.32 H new ATOM 0 HA ALA A 22 3.533 -2.617 -18.572 1.00 0.46 H new ATOM 0 HB1 ALA A 22 5.801 -3.395 -19.306 1.00 0.29 H new ATOM 0 HB2 ALA A 22 5.894 -2.575 -17.729 1.00 0.29 H new ATOM 0 HB3 ALA A 22 5.949 -4.352 -17.813 1.00 0.29 H new