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= 0.0259 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= -0.723 (180deg=-1.3) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0642 K(o=-0.064,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.834 -1.219 -6.012 1.00 0.40 N ATOM 40 CA CYS A 3 2.035 -1.101 -7.263 1.00 0.27 C ATOM 41 C CYS A 3 1.353 -2.420 -7.611 1.00 0.29 C ATOM 42 O CYS A 3 0.430 -2.453 -8.400 1.00 0.59 O ATOM 43 CB CYS A 3 3.003 -0.743 -8.392 1.00 0.32 C ATOM 44 SG CYS A 3 4.133 0.642 -8.102 1.00 0.20 S ATOM 0 HA CYS A 3 1.264 -0.343 -7.128 1.00 0.27 H new ATOM 0 HB2 CYS A 3 3.601 -1.626 -8.617 1.00 0.32 H new ATOM 0 HB3 CYS A 3 2.416 -0.520 -9.283 1.00 0.32 H new ATOM 49 N CYS A 4 1.832 -3.478 -7.025 1.00 0.13 N ATOM 50 CA CYS A 4 1.233 -4.810 -7.301 1.00 0.08 C ATOM 51 C CYS A 4 0.250 -5.202 -6.205 1.00 0.24 C ATOM 52 O CYS A 4 -0.659 -5.972 -6.437 1.00 0.69 O ATOM 53 CB CYS A 4 2.365 -5.839 -7.346 1.00 0.33 C ATOM 54 SG CYS A 4 3.716 -5.518 -8.505 1.00 0.60 S ATOM 0 H CYS A 4 2.612 -3.478 -6.367 1.00 0.13 H new ATOM 0 HA CYS A 4 0.695 -4.774 -8.248 1.00 0.08 H new ATOM 0 HB2 CYS A 4 2.789 -5.921 -6.345 1.00 0.33 H new ATOM 0 HB3 CYS A 4 1.932 -6.809 -7.590 1.00 0.33 H new ATOM 59 N THR A 5 0.450 -4.676 -5.028 1.00 0.09 N ATOM 60 CA THR A 5 -0.478 -5.021 -3.923 1.00 0.26 C ATOM 61 C THR A 5 -1.771 -4.205 -4.093 1.00 0.41 C ATOM 62 O THR A 5 -1.716 -3.058 -4.491 1.00 0.46 O ATOM 63 CB THR A 5 0.181 -4.614 -2.594 1.00 0.30 C ATOM 64 OG1 THR A 5 1.572 -4.774 -2.802 1.00 0.34 O ATOM 65 CG2 THR A 5 -0.143 -5.582 -1.442 1.00 0.57 C ATOM 0 H THR A 5 1.204 -4.033 -4.789 1.00 0.09 H new ATOM 0 HA THR A 5 -0.700 -6.088 -3.932 1.00 0.26 H new ATOM 0 HB THR A 5 -0.161 -3.613 -2.333 1.00 0.30 H new ATOM 0 HG1 THR A 5 2.055 -4.527 -1.986 1.00 0.34 H new ATOM 0 HG21 THR A 5 0.350 -5.242 -0.531 1.00 0.57 H new ATOM 0 HG22 THR A 5 -1.221 -5.610 -1.282 1.00 0.57 H new ATOM 0 HG23 THR A 5 0.212 -6.581 -1.695 1.00 0.57 H new ATOM 103 N LYS A 8 -3.519 -2.413 -6.796 1.00 0.71 N ATOM 104 CA LYS A 8 -2.293 -2.429 -7.637 1.00 0.65 C ATOM 105 C LYS A 8 -2.175 -1.090 -8.364 1.00 0.72 C ATOM 106 O LYS A 8 -2.878 -0.839 -9.325 1.00 1.74 O ATOM 107 CB LYS A 8 -2.380 -3.570 -8.666 1.00 0.59 C ATOM 108 CG LYS A 8 -3.143 -4.752 -8.052 1.00 0.77 C ATOM 109 CD LYS A 8 -3.074 -5.969 -8.988 1.00 0.77 C ATOM 110 CE LYS A 8 -2.921 -7.242 -8.151 1.00 0.65 C ATOM 111 NZ LYS A 8 -3.360 -8.435 -8.925 1.00 1.31 N ATOM 0 HA LYS A 8 -1.418 -2.587 -7.007 1.00 0.65 H new ATOM 0 HB2 LYS A 8 -2.887 -3.224 -9.567 1.00 0.59 H new ATOM 0 HB3 LYS A 8 -1.379 -3.884 -8.963 1.00 0.59 H new ATOM 0 HG2 LYS A 8 -2.717 -5.005 -7.081 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -4.183 -4.474 -7.880 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -3.977 -6.026 -9.596 1.00 0.77 H new ATOM 0 HD3 LYS A 8 -2.233 -5.868 -9.674 1.00 0.77 H new ATOM 0 HE2 LYS A 8 -1.881 -7.361 -7.848 1.00 0.65 H new ATOM 0 HE3 LYS A 8 -3.511 -7.157 -7.239 1.00 0.65 H new ATOM 0 HZ1 LYS A 8 -3.249 -9.288 -8.341 1.00 1.31 H new ATOM 0 HZ2 LYS A 8 -4.359 -8.327 -9.193 1.00 1.31 H new ATOM 0 HZ3 LYS A 8 -2.779 -8.525 -9.783 1.00 1.31 H new ATOM 125 N LYS A 9 -1.285 -0.252 -7.897 1.00 0.70 N ATOM 126 CA LYS A 9 -1.120 1.073 -8.552 1.00 0.73 C ATOM 127 C LYS A 9 -0.339 0.976 -9.858 1.00 0.68 C ATOM 128 O LYS A 9 0.688 1.600 -10.009 1.00 1.49 O ATOM 129 CB LYS A 9 -0.367 2.005 -7.591 1.00 0.69 C ATOM 130 CG LYS A 9 -0.838 1.737 -6.158 1.00 2.06 C ATOM 131 CD LYS A 9 -0.542 2.963 -5.292 1.00 2.06 C ATOM 132 CE LYS A 9 -0.930 2.658 -3.844 1.00 3.97 C ATOM 133 NZ LYS A 9 -0.365 3.686 -2.924 1.00 3.89 N ATOM 0 H LYS A 9 -0.674 -0.428 -7.100 1.00 0.70 H new ATOM 0 HA LYS A 9 -2.112 1.460 -8.785 1.00 0.73 H new ATOM 0 HB2 LYS A 9 0.707 1.838 -7.671 1.00 0.69 H new ATOM 0 HB3 LYS A 9 -0.549 3.046 -7.858 1.00 0.69 H new ATOM 0 HG2 LYS A 9 -1.906 1.520 -6.148 1.00 2.06 H new ATOM 0 HG3 LYS A 9 -0.331 0.861 -5.754 1.00 2.06 H new ATOM 0 HD2 LYS A 9 0.516 3.219 -5.352 1.00 2.06 H new ATOM 0 HD3 LYS A 9 -1.100 3.825 -5.657 1.00 2.06 H new ATOM 0 HE2 LYS A 9 -2.016 2.634 -3.750 1.00 3.97 H new ATOM 0 HE3 LYS A 9 -0.564 1.670 -3.564 1.00 3.97 H new ATOM 0 HZ1 LYS A 9 -0.638 3.464 -1.945 1.00 3.89 H new ATOM 0 HZ2 LYS A 9 0.672 3.689 -3.002 1.00 3.89 H new ATOM 0 HZ3 LYS A 9 -0.734 4.623 -3.182 1.00 3.89 H new ATOM 147 N CYS A 10 -0.852 0.213 -10.784 1.00 0.64 N ATOM 148 CA CYS A 10 -0.147 0.069 -12.087 1.00 0.64 C ATOM 149 C CYS A 10 -0.648 1.096 -13.102 1.00 0.71 C ATOM 150 O CYS A 10 -1.043 0.753 -14.201 1.00 1.18 O ATOM 151 CB CYS A 10 -0.409 -1.345 -12.616 1.00 0.80 C ATOM 152 SG CYS A 10 0.536 -2.686 -11.853 1.00 0.74 S ATOM 0 H CYS A 10 -1.722 -0.313 -10.695 1.00 0.64 H new ATOM 0 HA CYS A 10 0.920 0.238 -11.940 1.00 0.64 H new ATOM 0 HB2 CYS A 10 -1.470 -1.563 -12.493 1.00 0.80 H new ATOM 0 HB3 CYS A 10 -0.205 -1.351 -13.687 1.00 0.80 H new ATOM 157 N LYS A 11 -0.620 2.341 -12.706 1.00 0.51 N ATOM 158 CA LYS A 11 -1.083 3.424 -13.616 1.00 0.52 C ATOM 159 C LYS A 11 -0.108 4.596 -13.565 1.00 0.40 C ATOM 160 O LYS A 11 0.141 5.245 -14.561 1.00 0.40 O ATOM 161 CB LYS A 11 -2.462 3.915 -13.156 1.00 0.60 C ATOM 162 CG LYS A 11 -3.541 3.004 -13.751 1.00 0.69 C ATOM 163 CD LYS A 11 -4.883 3.279 -13.061 1.00 0.58 C ATOM 164 CE LYS A 11 -5.256 4.756 -13.226 1.00 1.75 C ATOM 165 NZ LYS A 11 -4.976 5.217 -14.615 1.00 2.16 N ATOM 0 H LYS A 11 -0.296 2.653 -11.791 1.00 0.51 H new ATOM 0 HA LYS A 11 -1.138 3.036 -14.633 1.00 0.52 H new ATOM 0 HB2 LYS A 11 -2.521 3.907 -12.068 1.00 0.60 H new ATOM 0 HB3 LYS A 11 -2.621 4.945 -13.476 1.00 0.60 H new ATOM 0 HG2 LYS A 11 -3.629 3.180 -14.823 1.00 0.69 H new ATOM 0 HG3 LYS A 11 -3.261 1.959 -13.621 1.00 0.69 H new ATOM 0 HD2 LYS A 11 -5.660 2.648 -13.491 1.00 0.58 H new ATOM 0 HD3 LYS A 11 -4.817 3.027 -12.003 1.00 0.58 H new ATOM 0 HE2 LYS A 11 -6.312 4.898 -12.996 1.00 1.75 H new ATOM 0 HE3 LYS A 11 -4.692 5.360 -12.516 1.00 1.75 H new ATOM 0 HZ1 LYS A 11 -5.576 6.037 -14.836 1.00 2.16 H new ATOM 0 HZ2 LYS A 11 -3.975 5.488 -14.696 1.00 2.16 H new ATOM 0 HZ3 LYS A 11 -5.181 4.448 -15.284 1.00 2.16 H new ATOM 179 N ASP A 12 0.425 4.840 -12.400 1.00 0.32 N ATOM 180 CA ASP A 12 1.386 5.962 -12.262 1.00 0.28 C ATOM 181 C ASP A 12 2.714 5.602 -12.922 1.00 0.33 C ATOM 182 O ASP A 12 3.085 4.445 -12.982 1.00 0.99 O ATOM 183 CB ASP A 12 1.624 6.213 -10.766 1.00 0.36 C ATOM 184 CG ASP A 12 0.547 5.491 -9.952 1.00 1.74 C ATOM 185 OD1 ASP A 12 -0.610 5.737 -10.247 1.00 3.16 O ATOM 186 OD2 ASP A 12 0.945 4.736 -9.079 1.00 2.12 O ATOM 0 H ASP A 12 0.237 4.314 -11.546 1.00 0.32 H new ATOM 0 HA ASP A 12 0.981 6.852 -12.744 1.00 0.28 H new ATOM 0 HB2 ASP A 12 2.613 5.856 -10.479 1.00 0.36 H new ATOM 0 HB3 ASP A 12 1.598 7.282 -10.557 1.00 0.36 H new ATOM 191 N ALA A 13 3.403 6.596 -13.408 1.00 0.50 N ATOM 192 CA ALA A 13 4.710 6.328 -14.070 1.00 0.42 C ATOM 193 C ALA A 13 5.579 5.412 -13.231 1.00 0.43 C ATOM 194 O ALA A 13 5.879 4.300 -13.608 1.00 0.38 O ATOM 195 CB ALA A 13 5.470 7.648 -14.198 1.00 0.45 C ATOM 0 H ALA A 13 3.121 7.576 -13.376 1.00 0.50 H new ATOM 0 HA ALA A 13 4.506 5.864 -15.035 1.00 0.42 H new ATOM 0 HB1 ALA A 13 6.431 7.469 -14.681 1.00 0.45 H new ATOM 0 HB2 ALA A 13 4.887 8.347 -14.797 1.00 0.45 H new ATOM 0 HB3 ALA A 13 5.636 8.070 -13.207 1.00 0.45 H new ATOM 201 N GLN A 14 5.973 5.920 -12.106 1.00 0.51 N ATOM 202 CA GLN A 14 6.833 5.135 -11.193 1.00 0.56 C ATOM 203 C GLN A 14 6.378 3.681 -11.035 1.00 0.42 C ATOM 204 O GLN A 14 7.151 2.844 -10.612 1.00 0.46 O ATOM 205 CB GLN A 14 6.784 5.803 -9.816 1.00 0.78 C ATOM 206 CG GLN A 14 8.151 6.406 -9.496 1.00 0.75 C ATOM 207 CD GLN A 14 8.070 7.154 -8.165 1.00 0.98 C ATOM 208 OE1 GLN A 14 8.614 6.727 -7.164 1.00 1.54 O ATOM 209 NE2 GLN A 14 7.398 8.270 -8.109 1.00 1.27 N ATOM 0 H GLN A 14 5.734 6.855 -11.777 1.00 0.51 H new ATOM 0 HA GLN A 14 7.837 5.116 -11.618 1.00 0.56 H new ATOM 0 HB2 GLN A 14 6.020 6.580 -9.803 1.00 0.78 H new ATOM 0 HB3 GLN A 14 6.509 5.073 -9.055 1.00 0.78 H new ATOM 0 HG2 GLN A 14 8.905 5.620 -9.440 1.00 0.75 H new ATOM 0 HG3 GLN A 14 8.457 7.086 -10.291 1.00 0.75 H new ATOM 0 HE21 GLN A 14 6.940 8.632 -8.945 1.00 1.27 H new ATOM 0 HE22 GLN A 14 7.330 8.781 -7.229 1.00 1.27 H new ATOM 218 N CYS A 15 5.145 3.398 -11.378 1.00 0.38 N ATOM 219 CA CYS A 15 4.651 1.994 -11.238 1.00 0.21 C ATOM 220 C CYS A 15 4.538 1.255 -12.569 1.00 0.17 C ATOM 221 O CYS A 15 4.340 0.061 -12.586 1.00 0.17 O ATOM 222 CB CYS A 15 3.256 2.048 -10.622 1.00 0.12 C ATOM 223 SG CYS A 15 3.145 2.245 -8.828 1.00 0.11 S ATOM 0 H CYS A 15 4.468 4.068 -11.744 1.00 0.38 H new ATOM 0 HA CYS A 15 5.372 1.456 -10.622 1.00 0.21 H new ATOM 0 HB2 CYS A 15 2.715 2.873 -11.085 1.00 0.12 H new ATOM 0 HB3 CYS A 15 2.732 1.131 -10.893 1.00 0.12 H new ATOM 228 N LYS A 16 4.646 1.955 -13.656 1.00 0.27 N ATOM 229 CA LYS A 16 4.538 1.253 -14.960 1.00 0.21 C ATOM 230 C LYS A 16 5.662 0.224 -15.170 1.00 0.22 C ATOM 231 O LYS A 16 5.401 -0.875 -15.618 1.00 0.21 O ATOM 232 CB LYS A 16 4.548 2.295 -16.092 1.00 0.20 C ATOM 233 CG LYS A 16 3.182 2.302 -16.787 1.00 0.26 C ATOM 234 CD LYS A 16 3.081 3.531 -17.691 1.00 0.43 C ATOM 235 CE LYS A 16 2.282 4.614 -16.964 1.00 0.78 C ATOM 236 NZ LYS A 16 2.310 5.889 -17.734 1.00 1.17 N ATOM 0 H LYS A 16 4.801 2.962 -13.702 1.00 0.27 H new ATOM 0 HA LYS A 16 3.601 0.696 -14.967 1.00 0.21 H new ATOM 0 HB2 LYS A 16 4.769 3.284 -15.690 1.00 0.20 H new ATOM 0 HB3 LYS A 16 5.333 2.060 -16.811 1.00 0.20 H new ATOM 0 HG2 LYS A 16 3.056 1.393 -17.375 1.00 0.26 H new ATOM 0 HG3 LYS A 16 2.384 2.316 -16.045 1.00 0.26 H new ATOM 0 HD2 LYS A 16 4.076 3.899 -17.940 1.00 0.43 H new ATOM 0 HD3 LYS A 16 2.594 3.269 -18.630 1.00 0.43 H new ATOM 0 HE2 LYS A 16 1.251 4.286 -16.830 1.00 0.78 H new ATOM 0 HE3 LYS A 16 2.697 4.774 -15.969 1.00 0.78 H new ATOM 0 HZ1 LYS A 16 1.763 6.613 -17.226 1.00 1.17 H new ATOM 0 HZ2 LYS A 16 3.294 6.209 -17.840 1.00 1.17 H new ATOM 0 HZ3 LYS A 16 1.893 5.736 -18.674 1.00 1.17 H new ATOM 265 N GLN A 18 6.951 -2.277 -14.056 1.00 0.12 N ATOM 266 CA GLN A 18 6.781 -3.370 -13.074 1.00 0.15 C ATOM 267 C GLN A 18 6.309 -4.642 -13.768 1.00 0.12 C ATOM 268 O GLN A 18 5.441 -4.611 -14.615 1.00 0.56 O ATOM 269 CB GLN A 18 5.690 -2.949 -12.084 1.00 0.41 C ATOM 270 CG GLN A 18 6.306 -2.603 -10.726 1.00 0.62 C ATOM 271 CD GLN A 18 7.403 -1.555 -10.905 1.00 0.71 C ATOM 272 OE1 GLN A 18 7.149 -0.435 -11.306 1.00 0.80 O ATOM 273 NE2 GLN A 18 8.637 -1.873 -10.621 1.00 0.72 N ATOM 0 HA GLN A 18 7.733 -3.558 -12.577 1.00 0.15 H new ATOM 0 HB2 GLN A 18 5.148 -2.088 -12.475 1.00 0.41 H new ATOM 0 HB3 GLN A 18 4.966 -3.755 -11.967 1.00 0.41 H new ATOM 0 HG2 GLN A 18 5.536 -2.225 -10.053 1.00 0.62 H new ATOM 0 HG3 GLN A 18 6.720 -3.500 -10.265 1.00 0.62 H new ATOM 0 HE21 GLN A 18 8.858 -2.810 -10.284 1.00 0.72 H new ATOM 0 HE22 GLN A 18 9.381 -1.184 -10.736 1.00 0.72 H new ATOM 282 N ARG A 19 6.899 -5.729 -13.395 1.00 0.27 N ATOM 283 CA ARG A 19 6.511 -7.030 -14.006 1.00 0.33 C ATOM 284 C ARG A 19 5.009 -7.269 -13.844 1.00 0.30 C ATOM 285 O ARG A 19 4.386 -7.905 -14.672 1.00 0.38 O ATOM 286 CB ARG A 19 7.269 -8.144 -13.271 1.00 0.47 C ATOM 287 CG ARG A 19 6.969 -9.494 -13.932 1.00 2.45 C ATOM 288 CD ARG A 19 7.749 -10.595 -13.210 1.00 2.24 C ATOM 289 NE ARG A 19 7.111 -10.858 -11.887 1.00 2.65 N ATOM 290 CZ ARG A 19 7.267 -12.024 -11.317 1.00 2.85 C ATOM 291 NH1 ARG A 19 6.707 -13.071 -11.860 1.00 3.21 N ATOM 292 NH2 ARG A 19 7.979 -12.103 -10.225 1.00 2.70 N ATOM 0 H ARG A 19 7.636 -5.781 -12.692 1.00 0.27 H new ATOM 0 HA ARG A 19 6.754 -7.021 -15.069 1.00 0.33 H new ATOM 0 HB2 ARG A 19 8.341 -7.946 -13.296 1.00 0.47 H new ATOM 0 HB3 ARG A 19 6.973 -8.168 -12.222 1.00 0.47 H new ATOM 0 HG2 ARG A 19 5.900 -9.703 -13.890 1.00 2.45 H new ATOM 0 HG3 ARG A 19 7.248 -9.466 -14.985 1.00 2.45 H new ATOM 0 HD2 ARG A 19 7.758 -11.505 -13.810 1.00 2.24 H new ATOM 0 HD3 ARG A 19 8.787 -10.293 -13.073 1.00 2.24 H new ATOM 0 HE ARG A 19 6.557 -10.133 -11.431 1.00 2.65 H new ATOM 0 HH11 ARG A 19 6.159 -12.971 -12.714 1.00 3.21 H new ATOM 0 HH12 ARG A 19 6.818 -13.989 -11.430 1.00 3.21 H new ATOM 0 HH21 ARG A 19 8.403 -11.263 -9.831 1.00 2.70 H new ATOM 0 HH22 ARG A 19 8.111 -13.005 -9.767 1.00 2.70 H new ATOM 306 N CYS A 20 4.456 -6.747 -12.781 1.00 0.36 N ATOM 307 CA CYS A 20 2.999 -6.935 -12.543 1.00 0.49 C ATOM 308 C CYS A 20 2.162 -5.848 -13.223 1.00 0.53 C ATOM 309 O CYS A 20 0.951 -5.857 -13.116 1.00 1.10 O ATOM 310 CB CYS A 20 2.755 -6.861 -11.032 1.00 0.63 C ATOM 311 SG CYS A 20 2.777 -5.222 -10.269 1.00 0.78 S ATOM 0 H CYS A 20 4.948 -6.202 -12.073 1.00 0.36 H new ATOM 0 HA CYS A 20 2.702 -7.898 -12.959 1.00 0.49 H new ATOM 0 HB2 CYS A 20 1.787 -7.317 -10.824 1.00 0.63 H new ATOM 0 HB3 CYS A 20 3.509 -7.473 -10.538 1.00 0.63 H new ATOM 316 N CYS A 21 2.815 -4.937 -13.905 1.00 0.38 N ATOM 317 CA CYS A 21 2.062 -3.846 -14.594 1.00 0.41 C ATOM 318 C CYS A 21 2.272 -3.901 -16.102 1.00 0.39 C ATOM 319 O CYS A 21 1.331 -4.061 -16.855 1.00 0.45 O ATOM 320 CB CYS A 21 2.560 -2.492 -14.070 1.00 0.40 C ATOM 321 SG CYS A 21 2.455 -2.225 -12.286 1.00 0.46 S ATOM 0 H CYS A 21 3.829 -4.903 -14.013 1.00 0.38 H new ATOM 0 HA CYS A 21 0.999 -3.973 -14.388 1.00 0.41 H new ATOM 0 HB2 CYS A 21 3.601 -2.372 -14.371 1.00 0.40 H new ATOM 0 HB3 CYS A 21 1.992 -1.705 -14.566 1.00 0.40 H new ATOM 326 N ALA A 22 3.500 -3.769 -16.519 1.00 0.34 N ATOM 327 CA ALA A 22 3.776 -3.812 -17.978 1.00 0.36 C ATOM 328 C ALA A 22 3.684 -5.240 -18.510 1.00 0.35 C ATOM 329 O ALA A 22 4.276 -5.588 -19.514 1.00 1.63 O ATOM 330 CB ALA A 22 5.195 -3.285 -18.217 1.00 0.45 C ATOM 0 H ALA A 22 4.314 -3.635 -15.920 1.00 0.34 H new ATOM 0 HA ALA A 22 3.037 -3.201 -18.497 1.00 0.36 H new ATOM 0 HB1 ALA A 22 5.417 -3.309 -19.284 1.00 0.45 H new ATOM 0 HB2 ALA A 22 5.268 -2.260 -17.854 1.00 0.45 H new ATOM 0 HB3 ALA A 22 5.910 -3.911 -17.684 1.00 0.45 H new