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= 0.0305 USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.221 (180deg=-0.875) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.182 (180deg=-0.751) 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= -1.85 K(o=-1.8,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.156 -1.173 -6.252 1.00 0.45 N ATOM 40 CA CYS A 3 1.862 -1.237 -7.710 1.00 0.36 C ATOM 41 C CYS A 3 1.216 -2.567 -8.080 1.00 0.38 C ATOM 42 O CYS A 3 0.531 -2.667 -9.078 1.00 0.37 O ATOM 43 CB CYS A 3 3.186 -1.100 -8.477 1.00 0.32 C ATOM 44 SG CYS A 3 4.227 0.327 -8.081 1.00 0.36 S ATOM 0 HA CYS A 3 1.172 -0.433 -7.968 1.00 0.36 H new ATOM 0 HB2 CYS A 3 3.771 -2.003 -8.305 1.00 0.32 H new ATOM 0 HB3 CYS A 3 2.958 -1.066 -9.542 1.00 0.32 H new ATOM 49 N CYS A 4 1.445 -3.562 -7.260 1.00 0.42 N ATOM 50 CA CYS A 4 0.858 -4.903 -7.533 1.00 0.44 C ATOM 51 C CYS A 4 0.059 -5.402 -6.340 1.00 0.47 C ATOM 52 O CYS A 4 -0.871 -6.166 -6.495 1.00 0.82 O ATOM 53 CB CYS A 4 2.005 -5.887 -7.784 1.00 0.46 C ATOM 54 SG CYS A 4 3.314 -5.362 -8.912 1.00 0.85 S ATOM 0 H CYS A 4 2.013 -3.501 -6.415 1.00 0.42 H new ATOM 0 HA CYS A 4 0.196 -4.828 -8.396 1.00 0.44 H new ATOM 0 HB2 CYS A 4 2.462 -6.124 -6.823 1.00 0.46 H new ATOM 0 HB3 CYS A 4 1.577 -6.812 -8.171 1.00 0.46 H new ATOM 59 N THR A 5 0.430 -4.981 -5.166 1.00 0.42 N ATOM 60 CA THR A 5 -0.331 -5.453 -3.989 1.00 0.38 C ATOM 61 C THR A 5 -1.572 -4.561 -3.807 1.00 0.11 C ATOM 62 O THR A 5 -1.492 -3.362 -3.993 1.00 0.37 O ATOM 63 CB THR A 5 0.553 -5.332 -2.739 1.00 0.69 C ATOM 64 OG1 THR A 5 1.882 -5.464 -3.206 1.00 0.92 O ATOM 65 CG2 THR A 5 0.367 -6.513 -1.763 1.00 0.85 C ATOM 0 H THR A 5 1.206 -4.347 -4.976 1.00 0.42 H new ATOM 0 HA THR A 5 -0.632 -6.490 -4.134 1.00 0.38 H new ATOM 0 HB THR A 5 0.311 -4.399 -2.230 1.00 0.69 H new ATOM 0 HG1 THR A 5 2.503 -5.394 -2.451 1.00 0.92 H new ATOM 0 HG21 THR A 5 1.016 -6.376 -0.898 1.00 0.85 H new ATOM 0 HG22 THR A 5 -0.672 -6.554 -1.435 1.00 0.85 H new ATOM 0 HG23 THR A 5 0.625 -7.445 -2.266 1.00 0.85 H new ATOM 103 N LYS A 8 -3.541 -2.062 -5.953 1.00 0.69 N ATOM 104 CA LYS A 8 -2.444 -2.033 -6.966 1.00 0.54 C ATOM 105 C LYS A 8 -2.445 -0.680 -7.676 1.00 0.52 C ATOM 106 O LYS A 8 -3.441 0.016 -7.666 1.00 0.50 O ATOM 107 CB LYS A 8 -2.666 -3.130 -8.018 1.00 0.55 C ATOM 108 CG LYS A 8 -3.327 -4.352 -7.381 1.00 0.86 C ATOM 109 CD LYS A 8 -3.108 -5.564 -8.296 1.00 0.81 C ATOM 110 CE LYS A 8 -3.752 -5.297 -9.656 1.00 3.18 C ATOM 111 NZ LYS A 8 -5.122 -4.734 -9.487 1.00 4.05 N ATOM 0 HA LYS A 8 -1.494 -2.197 -6.457 1.00 0.54 H new ATOM 0 HB2 LYS A 8 -3.293 -2.748 -8.824 1.00 0.55 H new ATOM 0 HB3 LYS A 8 -1.712 -3.415 -8.463 1.00 0.55 H new ATOM 0 HG2 LYS A 8 -2.901 -4.541 -6.396 1.00 0.86 H new ATOM 0 HG3 LYS A 8 -4.393 -4.174 -7.239 1.00 0.86 H new ATOM 0 HD2 LYS A 8 -2.042 -5.754 -8.417 1.00 0.81 H new ATOM 0 HD3 LYS A 8 -3.541 -6.457 -7.845 1.00 0.81 H new ATOM 0 HE2 LYS A 8 -3.135 -4.602 -10.226 1.00 3.18 H new ATOM 0 HE3 LYS A 8 -3.802 -6.223 -10.229 1.00 3.18 H new ATOM 0 HZ1 LYS A 8 -5.681 -4.917 -10.345 1.00 4.05 H new ATOM 0 HZ2 LYS A 8 -5.584 -5.183 -8.671 1.00 4.05 H new ATOM 0 HZ3 LYS A 8 -5.059 -3.708 -9.328 1.00 4.05 H new ATOM 125 N LYS A 9 -1.338 -0.326 -8.276 1.00 0.52 N ATOM 126 CA LYS A 9 -1.288 0.986 -8.981 1.00 0.52 C ATOM 127 C LYS A 9 -0.414 0.927 -10.234 1.00 0.57 C ATOM 128 O LYS A 9 0.611 1.572 -10.302 1.00 1.50 O ATOM 129 CB LYS A 9 -0.698 2.023 -8.019 1.00 0.56 C ATOM 130 CG LYS A 9 -1.625 2.169 -6.810 1.00 1.17 C ATOM 131 CD LYS A 9 -1.192 3.384 -5.988 1.00 1.07 C ATOM 132 CE LYS A 9 -2.002 4.607 -6.432 1.00 0.86 C ATOM 133 NZ LYS A 9 -1.627 5.797 -5.623 1.00 1.47 N ATOM 0 H LYS A 9 -0.481 -0.879 -8.308 1.00 0.52 H new ATOM 0 HA LYS A 9 -2.299 1.252 -9.289 1.00 0.52 H new ATOM 0 HB2 LYS A 9 0.296 1.713 -7.696 1.00 0.56 H new ATOM 0 HB3 LYS A 9 -0.584 2.982 -8.524 1.00 0.56 H new ATOM 0 HG2 LYS A 9 -2.657 2.287 -7.140 1.00 1.17 H new ATOM 0 HG3 LYS A 9 -1.588 1.268 -6.197 1.00 1.17 H new ATOM 0 HD2 LYS A 9 -1.349 3.195 -4.926 1.00 1.07 H new ATOM 0 HD3 LYS A 9 -0.127 3.569 -6.124 1.00 1.07 H new ATOM 0 HE2 LYS A 9 -1.823 4.806 -7.489 1.00 0.86 H new ATOM 0 HE3 LYS A 9 -3.068 4.405 -6.322 1.00 0.86 H new ATOM 0 HZ1 LYS A 9 -2.184 6.618 -5.935 1.00 1.47 H new ATOM 0 HZ2 LYS A 9 -1.820 5.609 -4.619 1.00 1.47 H new ATOM 0 HZ3 LYS A 9 -0.614 5.997 -5.749 1.00 1.47 H new ATOM 147 N CYS A 10 -0.842 0.164 -11.206 1.00 0.42 N ATOM 148 CA CYS A 10 -0.041 0.058 -12.457 1.00 0.45 C ATOM 149 C CYS A 10 -0.419 1.157 -13.449 1.00 0.48 C ATOM 150 O CYS A 10 -0.382 0.956 -14.648 1.00 0.56 O ATOM 151 CB CYS A 10 -0.308 -1.314 -13.093 1.00 0.49 C ATOM 152 SG CYS A 10 0.468 -2.751 -12.313 1.00 0.47 S ATOM 0 H CYS A 10 -1.702 -0.384 -11.187 1.00 0.42 H new ATOM 0 HA CYS A 10 1.015 0.171 -12.211 1.00 0.45 H new ATOM 0 HB2 CYS A 10 -1.386 -1.477 -13.105 1.00 0.49 H new ATOM 0 HB3 CYS A 10 0.020 -1.275 -14.132 1.00 0.49 H new ATOM 157 N LYS A 11 -0.775 2.301 -12.923 1.00 0.43 N ATOM 158 CA LYS A 11 -1.160 3.439 -13.804 1.00 0.47 C ATOM 159 C LYS A 11 -0.150 4.569 -13.665 1.00 0.40 C ATOM 160 O LYS A 11 0.125 5.285 -14.606 1.00 0.35 O ATOM 161 CB LYS A 11 -2.534 3.954 -13.367 1.00 0.57 C ATOM 162 CG LYS A 11 -3.218 2.893 -12.510 1.00 1.52 C ATOM 163 CD LYS A 11 -4.680 3.290 -12.294 1.00 0.51 C ATOM 164 CE LYS A 11 -5.236 2.515 -11.101 1.00 2.43 C ATOM 165 NZ LYS A 11 -4.698 1.126 -11.090 1.00 4.77 N ATOM 0 H LYS A 11 -0.815 2.494 -11.922 1.00 0.43 H new ATOM 0 HA LYS A 11 -1.186 3.102 -14.840 1.00 0.47 H new ATOM 0 HB2 LYS A 11 -2.426 4.880 -12.803 1.00 0.57 H new ATOM 0 HB3 LYS A 11 -3.145 4.182 -14.240 1.00 0.57 H new ATOM 0 HG2 LYS A 11 -3.161 1.920 -12.999 1.00 1.52 H new ATOM 0 HG3 LYS A 11 -2.708 2.798 -11.551 1.00 1.52 H new ATOM 0 HD2 LYS A 11 -4.756 4.362 -12.114 1.00 0.51 H new ATOM 0 HD3 LYS A 11 -5.265 3.074 -13.188 1.00 0.51 H new ATOM 0 HE2 LYS A 11 -4.970 3.022 -10.174 1.00 2.43 H new ATOM 0 HE3 LYS A 11 -6.325 2.490 -11.150 1.00 2.43 H new ATOM 0 HZ1 LYS A 11 -5.273 0.536 -10.456 1.00 4.77 H new ATOM 0 HZ2 LYS A 11 -4.731 0.733 -12.053 1.00 4.77 H new ATOM 0 HZ3 LYS A 11 -3.714 1.138 -10.754 1.00 4.77 H new ATOM 179 N ASP A 12 0.385 4.705 -12.483 1.00 0.42 N ATOM 180 CA ASP A 12 1.380 5.781 -12.258 1.00 0.41 C ATOM 181 C ASP A 12 2.691 5.436 -12.959 1.00 0.39 C ATOM 182 O ASP A 12 2.855 4.343 -13.467 1.00 0.55 O ATOM 183 CB ASP A 12 1.637 5.904 -10.753 1.00 0.46 C ATOM 184 CG ASP A 12 1.794 7.383 -10.390 1.00 0.85 C ATOM 185 OD1 ASP A 12 0.765 7.999 -10.163 1.00 1.63 O ATOM 186 OD2 ASP A 12 2.936 7.815 -10.363 1.00 1.83 O ATOM 0 H ASP A 12 0.176 4.122 -11.673 1.00 0.42 H new ATOM 0 HA ASP A 12 0.997 6.720 -12.658 1.00 0.41 H new ATOM 0 HB2 ASP A 12 0.811 5.465 -10.194 1.00 0.46 H new ATOM 0 HB3 ASP A 12 2.536 5.352 -10.479 1.00 0.46 H new ATOM 191 N ALA A 13 3.601 6.368 -12.971 1.00 0.30 N ATOM 192 CA ALA A 13 4.904 6.105 -13.635 1.00 0.31 C ATOM 193 C ALA A 13 5.776 5.182 -12.803 1.00 0.36 C ATOM 194 O ALA A 13 6.216 4.151 -13.263 1.00 0.33 O ATOM 195 CB ALA A 13 5.654 7.430 -13.769 1.00 0.35 C ATOM 0 H ALA A 13 3.500 7.293 -12.553 1.00 0.30 H new ATOM 0 HA ALA A 13 4.704 5.641 -14.601 1.00 0.31 H new ATOM 0 HB1 ALA A 13 6.614 7.257 -14.255 1.00 0.35 H new ATOM 0 HB2 ALA A 13 5.064 8.123 -14.368 1.00 0.35 H new ATOM 0 HB3 ALA A 13 5.820 7.856 -12.779 1.00 0.35 H new ATOM 201 N GLN A 14 6.012 5.576 -11.587 1.00 0.51 N ATOM 202 CA GLN A 14 6.857 4.742 -10.701 1.00 0.58 C ATOM 203 C GLN A 14 6.329 3.309 -10.574 1.00 0.46 C ATOM 204 O GLN A 14 6.897 2.511 -9.854 1.00 0.56 O ATOM 205 CB GLN A 14 6.871 5.385 -9.308 1.00 0.76 C ATOM 206 CG GLN A 14 7.941 6.479 -9.272 1.00 0.84 C ATOM 207 CD GLN A 14 7.768 7.315 -8.003 1.00 1.30 C ATOM 208 OE1 GLN A 14 8.543 7.219 -7.072 1.00 1.76 O ATOM 209 NE2 GLN A 14 6.765 8.147 -7.924 1.00 1.94 N ATOM 0 H GLN A 14 5.657 6.437 -11.171 1.00 0.51 H new ATOM 0 HA GLN A 14 7.856 4.690 -11.134 1.00 0.58 H new ATOM 0 HB2 GLN A 14 5.893 5.808 -9.079 1.00 0.76 H new ATOM 0 HB3 GLN A 14 7.078 4.631 -8.548 1.00 0.76 H new ATOM 0 HG2 GLN A 14 8.935 6.032 -9.294 1.00 0.84 H new ATOM 0 HG3 GLN A 14 7.858 7.114 -10.154 1.00 0.84 H new ATOM 0 HE21 GLN A 14 6.111 8.232 -8.702 1.00 1.94 H new ATOM 0 HE22 GLN A 14 6.636 8.712 -7.084 1.00 1.94 H new ATOM 218 N CYS A 15 5.258 3.010 -11.267 1.00 0.28 N ATOM 219 CA CYS A 15 4.686 1.634 -11.194 1.00 0.21 C ATOM 220 C CYS A 15 4.553 1.009 -12.580 1.00 0.10 C ATOM 221 O CYS A 15 4.126 -0.123 -12.709 1.00 0.16 O ATOM 222 CB CYS A 15 3.291 1.734 -10.582 1.00 0.33 C ATOM 223 SG CYS A 15 3.183 1.905 -8.785 1.00 0.31 S ATOM 0 H CYS A 15 4.758 3.657 -11.877 1.00 0.28 H new ATOM 0 HA CYS A 15 5.351 1.011 -10.595 1.00 0.21 H new ATOM 0 HB2 CYS A 15 2.785 2.588 -11.033 1.00 0.33 H new ATOM 0 HB3 CYS A 15 2.732 0.844 -10.870 1.00 0.33 H new ATOM 228 N LYS A 16 4.907 1.749 -13.592 1.00 0.11 N ATOM 229 CA LYS A 16 4.796 1.186 -14.958 1.00 0.12 C ATOM 230 C LYS A 16 5.911 0.170 -15.240 1.00 0.14 C ATOM 231 O LYS A 16 5.650 -0.889 -15.774 1.00 0.17 O ATOM 232 CB LYS A 16 4.846 2.330 -15.983 1.00 0.22 C ATOM 233 CG LYS A 16 3.541 2.335 -16.787 1.00 0.24 C ATOM 234 CD LYS A 16 3.562 3.498 -17.781 1.00 0.31 C ATOM 235 CE LYS A 16 2.299 4.346 -17.589 1.00 0.19 C ATOM 236 NZ LYS A 16 2.184 5.367 -18.667 1.00 0.17 N ATOM 0 H LYS A 16 5.262 2.703 -13.532 1.00 0.11 H new ATOM 0 HA LYS A 16 3.845 0.659 -15.039 1.00 0.12 H new ATOM 0 HB2 LYS A 16 4.979 3.285 -15.475 1.00 0.22 H new ATOM 0 HB3 LYS A 16 5.699 2.202 -16.650 1.00 0.22 H new ATOM 0 HG2 LYS A 16 3.424 1.390 -17.318 1.00 0.24 H new ATOM 0 HG3 LYS A 16 2.688 2.431 -16.116 1.00 0.24 H new ATOM 0 HD2 LYS A 16 4.452 4.108 -17.627 1.00 0.31 H new ATOM 0 HD3 LYS A 16 3.609 3.119 -18.802 1.00 0.31 H new ATOM 0 HE2 LYS A 16 1.419 3.703 -17.594 1.00 0.19 H new ATOM 0 HE3 LYS A 16 2.329 4.838 -16.617 1.00 0.19 H new ATOM 0 HZ1 LYS A 16 1.323 5.931 -18.520 1.00 0.17 H new ATOM 0 HZ2 LYS A 16 3.015 5.991 -18.644 1.00 0.17 H new ATOM 0 HZ3 LYS A 16 2.133 4.892 -19.591 1.00 0.17 H new ATOM 265 N GLN A 18 7.168 -2.334 -14.174 1.00 0.16 N ATOM 266 CA GLN A 18 7.009 -3.464 -13.235 1.00 0.21 C ATOM 267 C GLN A 18 6.451 -4.682 -13.946 1.00 0.35 C ATOM 268 O GLN A 18 5.479 -4.602 -14.665 1.00 0.62 O ATOM 269 CB GLN A 18 6.002 -3.050 -12.154 1.00 0.31 C ATOM 270 CG GLN A 18 6.743 -2.789 -10.845 1.00 0.28 C ATOM 271 CD GLN A 18 7.707 -1.615 -11.037 1.00 0.40 C ATOM 272 OE1 GLN A 18 8.902 -1.743 -10.866 1.00 1.60 O ATOM 273 NE2 GLN A 18 7.223 -0.455 -11.391 1.00 2.76 N ATOM 0 HA GLN A 18 7.982 -3.710 -12.811 1.00 0.21 H new ATOM 0 HB2 GLN A 18 5.465 -2.154 -12.466 1.00 0.31 H new ATOM 0 HB3 GLN A 18 5.259 -3.835 -12.014 1.00 0.31 H new ATOM 0 HG2 GLN A 18 6.032 -2.565 -10.049 1.00 0.28 H new ATOM 0 HG3 GLN A 18 7.292 -3.680 -10.540 1.00 0.28 H new ATOM 0 HE21 GLN A 18 6.219 -0.344 -11.536 1.00 2.76 H new ATOM 0 HE22 GLN A 18 7.849 0.340 -11.523 1.00 2.76 H new ATOM 282 N ARG A 19 7.098 -5.780 -13.742 1.00 0.22 N ATOM 283 CA ARG A 19 6.639 -7.036 -14.384 1.00 0.37 C ATOM 284 C ARG A 19 5.120 -7.168 -14.283 1.00 0.49 C ATOM 285 O ARG A 19 4.480 -7.716 -15.159 1.00 0.69 O ATOM 286 CB ARG A 19 7.269 -8.203 -13.616 1.00 0.25 C ATOM 287 CG ARG A 19 7.261 -9.463 -14.489 1.00 2.70 C ATOM 288 CD ARG A 19 7.297 -10.714 -13.596 1.00 2.74 C ATOM 289 NE ARG A 19 8.305 -11.670 -14.127 1.00 2.56 N ATOM 290 CZ ARG A 19 8.956 -12.430 -13.288 1.00 1.74 C ATOM 291 NH1 ARG A 19 9.758 -11.870 -12.425 1.00 1.22 N ATOM 292 NH2 ARG A 19 8.774 -13.719 -13.335 1.00 1.88 N ATOM 0 H ARG A 19 7.929 -5.868 -13.157 1.00 0.22 H new ATOM 0 HA ARG A 19 6.927 -7.035 -15.435 1.00 0.37 H new ATOM 0 HB2 ARG A 19 8.291 -7.953 -13.331 1.00 0.25 H new ATOM 0 HB3 ARG A 19 6.716 -8.384 -12.694 1.00 0.25 H new ATOM 0 HG2 ARG A 19 6.369 -9.477 -15.115 1.00 2.70 H new ATOM 0 HG3 ARG A 19 8.121 -9.458 -15.159 1.00 2.70 H new ATOM 0 HD2 ARG A 19 7.547 -10.436 -12.572 1.00 2.74 H new ATOM 0 HD3 ARG A 19 6.314 -11.183 -13.568 1.00 2.74 H new ATOM 0 HE ARG A 19 8.485 -11.731 -15.129 1.00 2.56 H new ATOM 0 HH11 ARG A 19 9.868 -10.856 -12.414 1.00 1.22 H new ATOM 0 HH12 ARG A 19 10.276 -12.446 -11.761 1.00 1.22 H new ATOM 0 HH21 ARG A 19 8.132 -14.119 -14.019 1.00 1.88 H new ATOM 0 HH22 ARG A 19 9.274 -14.329 -12.688 1.00 1.88 H new ATOM 306 N CYS A 20 4.570 -6.654 -13.211 1.00 0.46 N ATOM 307 CA CYS A 20 3.093 -6.737 -13.023 1.00 0.64 C ATOM 308 C CYS A 20 2.364 -5.505 -13.563 1.00 0.48 C ATOM 309 O CYS A 20 1.271 -5.199 -13.128 1.00 0.57 O ATOM 310 CB CYS A 20 2.820 -6.815 -11.518 1.00 0.80 C ATOM 311 SG CYS A 20 2.381 -5.264 -10.694 1.00 1.16 S ATOM 0 H CYS A 20 5.079 -6.183 -12.463 1.00 0.46 H new ATOM 0 HA CYS A 20 2.731 -7.610 -13.566 1.00 0.64 H new ATOM 0 HB2 CYS A 20 2.012 -7.528 -11.355 1.00 0.80 H new ATOM 0 HB3 CYS A 20 3.707 -7.221 -11.031 1.00 0.80 H new ATOM 316 N CYS A 21 2.956 -4.829 -14.505 1.00 0.35 N ATOM 317 CA CYS A 21 2.281 -3.622 -15.055 1.00 0.32 C ATOM 318 C CYS A 21 2.622 -3.414 -16.523 1.00 0.57 C ATOM 319 O CYS A 21 1.754 -3.463 -17.372 1.00 0.63 O ATOM 320 CB CYS A 21 2.760 -2.401 -14.261 1.00 0.30 C ATOM 321 SG CYS A 21 2.450 -2.392 -12.477 1.00 0.38 S ATOM 0 H CYS A 21 3.863 -5.054 -14.913 1.00 0.35 H new ATOM 0 HA CYS A 21 1.202 -3.755 -14.971 1.00 0.32 H new ATOM 0 HB2 CYS A 21 3.834 -2.298 -14.417 1.00 0.30 H new ATOM 0 HB3 CYS A 21 2.290 -1.516 -14.689 1.00 0.30 H new ATOM 326 N ALA A 22 3.876 -3.179 -16.790 1.00 0.75 N ATOM 327 CA ALA A 22 4.301 -2.961 -18.197 1.00 1.05 C ATOM 328 C ALA A 22 3.591 -3.927 -19.145 1.00 1.43 C ATOM 329 O ALA A 22 4.015 -5.047 -19.355 1.00 1.77 O ATOM 330 CB ALA A 22 5.811 -3.205 -18.278 1.00 0.62 C ATOM 0 H ALA A 22 4.622 -3.129 -16.096 1.00 0.75 H new ATOM 0 HA ALA A 22 4.046 -1.944 -18.494 1.00 1.05 H new ATOM 0 HB1 ALA A 22 6.150 -3.051 -19.303 1.00 0.62 H new ATOM 0 HB2 ALA A 22 6.328 -2.510 -17.617 1.00 0.62 H new ATOM 0 HB3 ALA A 22 6.031 -4.228 -17.973 1.00 0.62 H new