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= 0.0274 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.147 (180deg=-1.21!) USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= -0.678 (180deg=-0.851) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.69 K(o=-1.7,f=-6.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.314 -0.927 -6.272 1.00 0.28 N ATOM 40 CA CYS A 3 1.998 -1.056 -7.718 1.00 0.22 C ATOM 41 C CYS A 3 1.493 -2.451 -8.065 1.00 0.20 C ATOM 42 O CYS A 3 0.922 -2.653 -9.118 1.00 0.32 O ATOM 43 CB CYS A 3 3.297 -0.821 -8.492 1.00 0.08 C ATOM 44 SG CYS A 3 4.235 0.678 -8.108 1.00 0.09 S ATOM 0 HA CYS A 3 1.220 -0.337 -7.973 1.00 0.22 H new ATOM 0 HB2 CYS A 3 3.949 -1.678 -8.325 1.00 0.08 H new ATOM 0 HB3 CYS A 3 3.058 -0.805 -9.555 1.00 0.08 H new ATOM 49 N CYS A 4 1.713 -3.381 -7.176 1.00 0.13 N ATOM 50 CA CYS A 4 1.253 -4.772 -7.440 1.00 0.13 C ATOM 51 C CYS A 4 0.463 -5.350 -6.267 1.00 0.16 C ATOM 52 O CYS A 4 -0.338 -6.245 -6.451 1.00 0.33 O ATOM 53 CB CYS A 4 2.498 -5.629 -7.680 1.00 0.13 C ATOM 54 SG CYS A 4 3.852 -4.858 -8.600 1.00 0.21 S ATOM 0 H CYS A 4 2.188 -3.239 -6.285 1.00 0.13 H new ATOM 0 HA CYS A 4 0.589 -4.768 -8.304 1.00 0.13 H new ATOM 0 HB2 CYS A 4 2.883 -5.948 -6.711 1.00 0.13 H new ATOM 0 HB3 CYS A 4 2.193 -6.529 -8.214 1.00 0.13 H new ATOM 59 N THR A 5 0.693 -4.849 -5.083 1.00 0.34 N ATOM 60 CA THR A 5 -0.067 -5.394 -3.926 1.00 0.35 C ATOM 61 C THR A 5 -1.446 -4.722 -3.866 1.00 0.31 C ATOM 62 O THR A 5 -1.563 -3.550 -4.160 1.00 0.33 O ATOM 63 CB THR A 5 0.683 -5.042 -2.628 1.00 0.44 C ATOM 64 OG1 THR A 5 2.040 -4.904 -3.004 1.00 0.38 O ATOM 65 CG2 THR A 5 0.678 -6.189 -1.596 1.00 0.55 C ATOM 0 H THR A 5 1.357 -4.105 -4.871 1.00 0.34 H new ATOM 0 HA THR A 5 -0.171 -6.474 -4.035 1.00 0.35 H new ATOM 0 HB THR A 5 0.212 -4.164 -2.186 1.00 0.44 H new ATOM 0 HG1 THR A 5 2.576 -4.676 -2.216 1.00 0.38 H new ATOM 0 HG21 THR A 5 1.222 -5.878 -0.704 1.00 0.55 H new ATOM 0 HG22 THR A 5 -0.350 -6.432 -1.327 1.00 0.55 H new ATOM 0 HG23 THR A 5 1.158 -7.068 -2.026 1.00 0.55 H new ATOM 103 N LYS A 8 -3.543 -2.836 -6.017 1.00 0.27 N ATOM 104 CA LYS A 8 -2.434 -2.627 -6.992 1.00 0.10 C ATOM 105 C LYS A 8 -2.563 -1.244 -7.627 1.00 0.13 C ATOM 106 O LYS A 8 -3.629 -0.661 -7.627 1.00 0.26 O ATOM 107 CB LYS A 8 -2.508 -3.679 -8.117 1.00 0.04 C ATOM 108 CG LYS A 8 -3.079 -4.998 -7.585 1.00 0.35 C ATOM 109 CD LYS A 8 -3.068 -6.044 -8.708 1.00 0.58 C ATOM 110 CE LYS A 8 -2.719 -7.415 -8.125 1.00 0.46 C ATOM 111 NZ LYS A 8 -3.397 -7.616 -6.815 1.00 1.16 N ATOM 0 HA LYS A 8 -1.487 -2.717 -6.460 1.00 0.10 H new ATOM 0 HB2 LYS A 8 -3.133 -3.307 -8.929 1.00 0.04 H new ATOM 0 HB3 LYS A 8 -1.514 -3.847 -8.531 1.00 0.04 H new ATOM 0 HG2 LYS A 8 -2.488 -5.349 -6.739 1.00 0.35 H new ATOM 0 HG3 LYS A 8 -4.096 -4.848 -7.222 1.00 0.35 H new ATOM 0 HD2 LYS A 8 -4.043 -6.081 -9.194 1.00 0.58 H new ATOM 0 HD3 LYS A 8 -2.341 -5.766 -9.471 1.00 0.58 H new ATOM 0 HE2 LYS A 8 -3.020 -8.199 -8.820 1.00 0.46 H new ATOM 0 HE3 LYS A 8 -1.640 -7.498 -7.998 1.00 0.46 H new ATOM 0 HZ1 LYS A 8 -3.573 -8.630 -6.667 1.00 1.16 H new ATOM 0 HZ2 LYS A 8 -2.790 -7.255 -6.051 1.00 1.16 H new ATOM 0 HZ3 LYS A 8 -4.302 -7.103 -6.810 1.00 1.16 H new ATOM 125 N LYS A 9 -1.478 -0.739 -8.151 1.00 0.21 N ATOM 126 CA LYS A 9 -1.536 0.605 -8.787 1.00 0.37 C ATOM 127 C LYS A 9 -0.608 0.676 -9.993 1.00 0.46 C ATOM 128 O LYS A 9 0.560 0.959 -9.855 1.00 0.91 O ATOM 129 CB LYS A 9 -1.107 1.660 -7.759 1.00 0.56 C ATOM 130 CG LYS A 9 -0.980 3.016 -8.458 1.00 0.87 C ATOM 131 CD LYS A 9 -1.140 4.140 -7.429 1.00 0.64 C ATOM 132 CE LYS A 9 -2.594 4.627 -7.424 1.00 0.67 C ATOM 133 NZ LYS A 9 -3.525 3.519 -7.066 1.00 2.40 N ATOM 0 H LYS A 9 -0.565 -1.194 -8.166 1.00 0.21 H new ATOM 0 HA LYS A 9 -2.556 0.791 -9.123 1.00 0.37 H new ATOM 0 HB2 LYS A 9 -1.838 1.719 -6.953 1.00 0.56 H new ATOM 0 HB3 LYS A 9 -0.156 1.379 -7.306 1.00 0.56 H new ATOM 0 HG2 LYS A 9 -0.010 3.094 -8.949 1.00 0.87 H new ATOM 0 HG3 LYS A 9 -1.739 3.109 -9.235 1.00 0.87 H new ATOM 0 HD2 LYS A 9 -0.862 3.782 -6.438 1.00 0.64 H new ATOM 0 HD3 LYS A 9 -0.470 4.965 -7.669 1.00 0.64 H new ATOM 0 HE2 LYS A 9 -2.705 5.445 -6.712 1.00 0.67 H new ATOM 0 HE3 LYS A 9 -2.853 5.022 -8.406 1.00 0.67 H new ATOM 0 HZ1 LYS A 9 -4.487 3.897 -6.953 1.00 2.40 H new ATOM 0 HZ2 LYS A 9 -3.520 2.804 -7.821 1.00 2.40 H new ATOM 0 HZ3 LYS A 9 -3.218 3.082 -6.174 1.00 2.40 H new ATOM 147 N CYS A 10 -1.160 0.418 -11.151 1.00 0.36 N ATOM 148 CA CYS A 10 -0.347 0.458 -12.399 1.00 0.33 C ATOM 149 C CYS A 10 -0.836 1.567 -13.325 1.00 0.47 C ATOM 150 O CYS A 10 -1.581 1.323 -14.254 1.00 1.39 O ATOM 151 CB CYS A 10 -0.515 -0.889 -13.106 1.00 0.21 C ATOM 152 SG CYS A 10 0.080 -2.360 -12.232 1.00 0.33 S ATOM 0 H CYS A 10 -2.143 0.181 -11.284 1.00 0.36 H new ATOM 0 HA CYS A 10 0.697 0.650 -12.151 1.00 0.33 H new ATOM 0 HB2 CYS A 10 -1.575 -1.029 -13.321 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -0.000 -0.834 -14.065 1.00 0.21 H new ATOM 157 N LYS A 11 -0.404 2.768 -13.053 1.00 0.46 N ATOM 158 CA LYS A 11 -0.831 3.910 -13.904 1.00 0.40 C ATOM 159 C LYS A 11 0.262 4.977 -13.963 1.00 0.44 C ATOM 160 O LYS A 11 0.464 5.606 -14.983 1.00 0.40 O ATOM 161 CB LYS A 11 -2.097 4.515 -13.272 1.00 0.41 C ATOM 162 CG LYS A 11 -3.088 4.948 -14.365 1.00 1.55 C ATOM 163 CD LYS A 11 -2.547 6.184 -15.093 1.00 4.17 C ATOM 164 CE LYS A 11 -3.673 6.818 -15.915 1.00 5.09 C ATOM 165 NZ LYS A 11 -4.194 8.036 -15.234 1.00 4.70 N ATOM 0 H LYS A 11 0.222 3.005 -12.283 1.00 0.46 H new ATOM 0 HA LYS A 11 -1.024 3.563 -14.919 1.00 0.40 H new ATOM 0 HB2 LYS A 11 -2.568 3.784 -12.614 1.00 0.41 H new ATOM 0 HB3 LYS A 11 -1.829 5.373 -12.655 1.00 0.41 H new ATOM 0 HG2 LYS A 11 -3.241 4.134 -15.074 1.00 1.55 H new ATOM 0 HG3 LYS A 11 -4.059 5.171 -13.922 1.00 1.55 H new ATOM 0 HD2 LYS A 11 -2.157 6.903 -14.373 1.00 4.17 H new ATOM 0 HD3 LYS A 11 -1.719 5.904 -15.744 1.00 4.17 H new ATOM 0 HE2 LYS A 11 -3.305 7.078 -16.907 1.00 5.09 H new ATOM 0 HE3 LYS A 11 -4.480 6.098 -16.053 1.00 5.09 H new ATOM 0 HZ1 LYS A 11 -4.957 8.453 -15.805 1.00 4.70 H new ATOM 0 HZ2 LYS A 11 -4.564 7.778 -14.297 1.00 4.70 H new ATOM 0 HZ3 LYS A 11 -3.425 8.728 -15.124 1.00 4.70 H new ATOM 179 N ASP A 12 0.952 5.159 -12.867 1.00 0.56 N ATOM 180 CA ASP A 12 2.035 6.181 -12.844 1.00 0.64 C ATOM 181 C ASP A 12 3.363 5.570 -13.283 1.00 0.59 C ATOM 182 O ASP A 12 3.526 4.366 -13.276 1.00 1.01 O ATOM 183 CB ASP A 12 2.193 6.696 -11.408 1.00 0.74 C ATOM 184 CG ASP A 12 1.082 7.702 -11.096 1.00 1.04 C ATOM 185 OD1 ASP A 12 1.010 8.674 -11.829 1.00 1.47 O ATOM 186 OD2 ASP A 12 0.371 7.441 -10.141 1.00 1.04 O ATOM 0 H ASP A 12 0.813 4.648 -11.995 1.00 0.56 H new ATOM 0 HA ASP A 12 1.770 6.989 -13.526 1.00 0.64 H new ATOM 0 HB2 ASP A 12 2.151 5.863 -10.706 1.00 0.74 H new ATOM 0 HB3 ASP A 12 3.168 7.167 -11.285 1.00 0.74 H new ATOM 191 N ALA A 13 4.289 6.411 -13.659 1.00 0.72 N ATOM 192 CA ALA A 13 5.610 5.890 -14.099 1.00 0.67 C ATOM 193 C ALA A 13 6.264 5.087 -12.995 1.00 0.37 C ATOM 194 O ALA A 13 6.939 4.111 -13.241 1.00 0.79 O ATOM 195 CB ALA A 13 6.540 7.067 -14.375 1.00 0.87 C ATOM 0 H ALA A 13 4.188 7.426 -13.680 1.00 0.72 H new ATOM 0 HA ALA A 13 5.450 5.271 -14.982 1.00 0.67 H new ATOM 0 HB1 ALA A 13 7.512 6.695 -14.698 1.00 0.87 H new ATOM 0 HB2 ALA A 13 6.112 7.693 -15.158 1.00 0.87 H new ATOM 0 HB3 ALA A 13 6.661 7.656 -13.466 1.00 0.87 H new ATOM 201 N GLN A 14 6.067 5.527 -11.790 1.00 0.35 N ATOM 202 CA GLN A 14 6.675 4.803 -10.662 1.00 0.74 C ATOM 203 C GLN A 14 6.030 3.435 -10.454 1.00 0.76 C ATOM 204 O GLN A 14 6.252 2.793 -9.448 1.00 1.32 O ATOM 205 CB GLN A 14 6.480 5.637 -9.394 1.00 1.08 C ATOM 206 CG GLN A 14 7.788 6.354 -9.069 1.00 1.07 C ATOM 207 CD GLN A 14 8.218 7.189 -10.277 1.00 1.53 C ATOM 208 OE1 GLN A 14 7.408 7.588 -11.092 1.00 3.63 O ATOM 209 NE2 GLN A 14 9.481 7.477 -10.428 1.00 2.46 N ATOM 0 H GLN A 14 5.516 6.349 -11.544 1.00 0.35 H new ATOM 0 HA GLN A 14 7.732 4.648 -10.880 1.00 0.74 H new ATOM 0 HB2 GLN A 14 5.679 6.362 -9.539 1.00 1.08 H new ATOM 0 HB3 GLN A 14 6.184 4.996 -8.563 1.00 1.08 H new ATOM 0 HG2 GLN A 14 7.658 6.995 -8.197 1.00 1.07 H new ATOM 0 HG3 GLN A 14 8.562 5.628 -8.819 1.00 1.07 H new ATOM 0 HE21 GLN A 14 10.165 7.145 -9.748 1.00 2.46 H new ATOM 0 HE22 GLN A 14 9.785 8.034 -11.226 1.00 2.46 H new ATOM 218 N CYS A 15 5.243 3.014 -11.406 1.00 0.23 N ATOM 219 CA CYS A 15 4.584 1.691 -11.261 1.00 0.22 C ATOM 220 C CYS A 15 4.410 1.005 -12.609 1.00 0.21 C ATOM 221 O CYS A 15 4.005 -0.138 -12.675 1.00 0.25 O ATOM 222 CB CYS A 15 3.199 1.907 -10.657 1.00 0.22 C ATOM 223 SG CYS A 15 3.106 2.167 -8.870 1.00 0.14 S ATOM 0 H CYS A 15 5.031 3.522 -12.265 1.00 0.23 H new ATOM 0 HA CYS A 15 5.209 1.062 -10.626 1.00 0.22 H new ATOM 0 HB2 CYS A 15 2.748 2.770 -11.147 1.00 0.22 H new ATOM 0 HB3 CYS A 15 2.584 1.042 -10.905 1.00 0.22 H new ATOM 228 N LYS A 16 4.707 1.709 -13.661 1.00 0.16 N ATOM 229 CA LYS A 16 4.554 1.091 -14.997 1.00 0.15 C ATOM 230 C LYS A 16 5.685 0.089 -15.308 1.00 0.13 C ATOM 231 O LYS A 16 5.426 -0.975 -15.833 1.00 0.14 O ATOM 232 CB LYS A 16 4.522 2.202 -16.056 1.00 0.21 C ATOM 233 CG LYS A 16 3.124 2.249 -16.679 1.00 0.34 C ATOM 234 CD LYS A 16 3.090 3.323 -17.771 1.00 0.31 C ATOM 235 CE LYS A 16 2.258 4.515 -17.290 1.00 0.46 C ATOM 236 NZ LYS A 16 2.174 5.551 -18.359 1.00 0.45 N ATOM 0 H LYS A 16 5.044 2.672 -13.653 1.00 0.16 H new ATOM 0 HA LYS A 16 3.621 0.528 -15.010 1.00 0.15 H new ATOM 0 HB2 LYS A 16 4.766 3.163 -15.603 1.00 0.21 H new ATOM 0 HB3 LYS A 16 5.272 2.013 -16.824 1.00 0.21 H new ATOM 0 HG2 LYS A 16 2.869 1.277 -17.101 1.00 0.34 H new ATOM 0 HG3 LYS A 16 2.380 2.469 -15.914 1.00 0.34 H new ATOM 0 HD2 LYS A 16 4.103 3.646 -18.010 1.00 0.31 H new ATOM 0 HD3 LYS A 16 2.662 2.913 -18.686 1.00 0.31 H new ATOM 0 HE2 LYS A 16 1.257 4.182 -17.017 1.00 0.46 H new ATOM 0 HE3 LYS A 16 2.707 4.943 -16.394 1.00 0.46 H new ATOM 0 HZ1 LYS A 16 1.607 6.354 -18.020 1.00 0.45 H new ATOM 0 HZ2 LYS A 16 3.131 5.880 -18.600 1.00 0.45 H new ATOM 0 HZ3 LYS A 16 1.725 5.143 -19.204 1.00 0.45 H new ATOM 265 N GLN A 18 6.942 -2.142 -13.963 1.00 0.23 N ATOM 266 CA GLN A 18 6.829 -3.247 -12.983 1.00 0.19 C ATOM 267 C GLN A 18 6.158 -4.450 -13.630 1.00 0.18 C ATOM 268 O GLN A 18 5.056 -4.353 -14.129 1.00 0.16 O ATOM 269 CB GLN A 18 5.948 -2.757 -11.828 1.00 0.18 C ATOM 270 CG GLN A 18 6.776 -2.683 -10.543 1.00 0.18 C ATOM 271 CD GLN A 18 7.948 -1.719 -10.742 1.00 0.27 C ATOM 272 OE1 GLN A 18 9.086 -2.044 -10.469 1.00 2.08 O ATOM 273 NE2 GLN A 18 7.712 -0.521 -11.206 1.00 2.32 N ATOM 0 HA GLN A 18 7.819 -3.537 -12.632 1.00 0.19 H new ATOM 0 HB2 GLN A 18 5.536 -1.776 -12.063 1.00 0.18 H new ATOM 0 HB3 GLN A 18 5.104 -3.433 -11.690 1.00 0.18 H new ATOM 0 HG2 GLN A 18 6.152 -2.347 -9.715 1.00 0.18 H new ATOM 0 HG3 GLN A 18 7.147 -3.674 -10.280 1.00 0.18 H new ATOM 0 HE21 GLN A 18 6.758 -0.242 -11.437 1.00 2.32 H new ATOM 0 HE22 GLN A 18 8.481 0.136 -11.337 1.00 2.32 H new ATOM 282 N ARG A 19 6.850 -5.551 -13.625 1.00 0.18 N ATOM 283 CA ARG A 19 6.284 -6.791 -14.234 1.00 0.16 C ATOM 284 C ARG A 19 4.789 -6.913 -13.946 1.00 0.15 C ATOM 285 O ARG A 19 4.035 -7.419 -14.754 1.00 0.33 O ATOM 286 CB ARG A 19 7.000 -8.005 -13.626 1.00 0.18 C ATOM 287 CG ARG A 19 6.701 -8.075 -12.126 1.00 1.35 C ATOM 288 CD ARG A 19 7.861 -8.775 -11.417 1.00 0.79 C ATOM 289 NE ARG A 19 7.567 -8.852 -9.961 1.00 3.46 N ATOM 290 CZ ARG A 19 6.488 -9.462 -9.556 1.00 4.60 C ATOM 291 NH1 ARG A 19 6.372 -10.745 -9.765 1.00 4.80 N ATOM 292 NH2 ARG A 19 5.561 -8.769 -8.957 1.00 5.89 N ATOM 0 H ARG A 19 7.784 -5.650 -13.226 1.00 0.18 H new ATOM 0 HA ARG A 19 6.429 -6.747 -15.313 1.00 0.16 H new ATOM 0 HB2 ARG A 19 6.668 -8.920 -14.117 1.00 0.18 H new ATOM 0 HB3 ARG A 19 8.075 -7.927 -13.790 1.00 0.18 H new ATOM 0 HG2 ARG A 19 6.564 -7.072 -11.723 1.00 1.35 H new ATOM 0 HG3 ARG A 19 5.772 -8.618 -11.953 1.00 1.35 H new ATOM 0 HD2 ARG A 19 8.002 -9.776 -11.825 1.00 0.79 H new ATOM 0 HD3 ARG A 19 8.789 -8.228 -11.585 1.00 0.79 H new ATOM 0 HE ARG A 19 8.204 -8.431 -9.285 1.00 3.46 H new ATOM 0 HH11 ARG A 19 7.118 -11.254 -10.238 1.00 4.80 H new ATOM 0 HH12 ARG A 19 5.535 -11.239 -9.455 1.00 4.80 H new ATOM 0 HH21 ARG A 19 5.687 -7.767 -8.812 1.00 5.89 H new ATOM 0 HH22 ARG A 19 4.710 -9.228 -8.633 1.00 5.89 H new ATOM 306 N CYS A 20 4.391 -6.446 -12.797 1.00 0.09 N ATOM 307 CA CYS A 20 2.953 -6.520 -12.434 1.00 0.09 C ATOM 308 C CYS A 20 2.204 -5.296 -12.970 1.00 0.18 C ATOM 309 O CYS A 20 1.217 -4.856 -12.411 1.00 0.24 O ATOM 310 CB CYS A 20 2.864 -6.582 -10.898 1.00 0.33 C ATOM 311 SG CYS A 20 4.383 -6.239 -9.974 1.00 2.02 S ATOM 0 H CYS A 20 4.997 -6.018 -12.097 1.00 0.09 H new ATOM 0 HA CYS A 20 2.492 -7.404 -12.875 1.00 0.09 H new ATOM 0 HB2 CYS A 20 2.102 -5.873 -10.574 1.00 0.33 H new ATOM 0 HB3 CYS A 20 2.514 -7.576 -10.618 1.00 0.33 H new ATOM 316 N CYS A 21 2.690 -4.780 -14.068 1.00 0.23 N ATOM 317 CA CYS A 21 2.041 -3.591 -14.678 1.00 0.38 C ATOM 318 C CYS A 21 2.394 -3.484 -16.161 1.00 0.53 C ATOM 319 O CYS A 21 1.524 -3.439 -17.007 1.00 0.61 O ATOM 320 CB CYS A 21 2.551 -2.337 -13.956 1.00 0.53 C ATOM 321 SG CYS A 21 2.086 -2.141 -12.218 1.00 0.54 S ATOM 0 H CYS A 21 3.508 -5.133 -14.566 1.00 0.23 H new ATOM 0 HA CYS A 21 0.959 -3.685 -14.582 1.00 0.38 H new ATOM 0 HB2 CYS A 21 3.639 -2.330 -14.018 1.00 0.53 H new ATOM 0 HB3 CYS A 21 2.195 -1.464 -14.502 1.00 0.53 H new ATOM 326 N ALA A 22 3.668 -3.447 -16.450 1.00 0.58 N ATOM 327 CA ALA A 22 4.089 -3.345 -17.872 1.00 0.75 C ATOM 328 C ALA A 22 3.362 -4.377 -18.730 1.00 0.99 C ATOM 329 O ALA A 22 2.813 -5.343 -18.238 1.00 1.35 O ATOM 330 CB ALA A 22 5.597 -3.611 -17.952 1.00 0.54 C ATOM 0 H ALA A 22 4.426 -3.483 -15.769 1.00 0.58 H new ATOM 0 HA ALA A 22 3.846 -2.349 -18.243 1.00 0.75 H new ATOM 0 HB1 ALA A 22 5.924 -3.540 -18.989 1.00 0.54 H new ATOM 0 HB2 ALA A 22 6.129 -2.872 -17.352 1.00 0.54 H new ATOM 0 HB3 ALA A 22 5.811 -4.610 -17.571 1.00 0.54 H new