USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=4 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= 0.0441 USER MOD Single : A 8 LYS NZ :NH3+ 146:sc= -0.148 (180deg=-1.31!) USER MOD Single : A 9 LYS NZ :NH3+ -118:sc= 0.236 (180deg=-0.247) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.756 K(o=-0.76,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -146:sc= -0.0848 (180deg=-0.615) USER MOD Single : A 18 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 2.219 -0.506 -6.360 1.00 0.62 N ATOM 40 CA CYS A 3 2.057 -0.817 -7.807 1.00 0.35 C ATOM 41 C CYS A 3 1.557 -2.237 -8.065 1.00 0.26 C ATOM 42 O CYS A 3 0.920 -2.481 -9.070 1.00 0.25 O ATOM 43 CB CYS A 3 3.431 -0.677 -8.475 1.00 0.19 C ATOM 44 SG CYS A 3 4.447 0.752 -8.022 1.00 0.18 S ATOM 0 HA CYS A 3 1.315 -0.127 -8.210 1.00 0.35 H new ATOM 0 HB2 CYS A 3 4.004 -1.578 -8.256 1.00 0.19 H new ATOM 0 HB3 CYS A 3 3.278 -0.651 -9.554 1.00 0.19 H new ATOM 49 N CYS A 4 1.846 -3.144 -7.164 1.00 0.27 N ATOM 50 CA CYS A 4 1.383 -4.549 -7.374 1.00 0.26 C ATOM 51 C CYS A 4 0.629 -5.118 -6.171 1.00 0.25 C ATOM 52 O CYS A 4 -0.085 -6.090 -6.313 1.00 0.28 O ATOM 53 CB CYS A 4 2.623 -5.409 -7.643 1.00 0.35 C ATOM 54 SG CYS A 4 3.914 -4.681 -8.683 1.00 0.39 S ATOM 0 H CYS A 4 2.373 -2.976 -6.307 1.00 0.27 H new ATOM 0 HA CYS A 4 0.686 -4.557 -8.212 1.00 0.26 H new ATOM 0 HB2 CYS A 4 3.068 -5.672 -6.683 1.00 0.35 H new ATOM 0 HB3 CYS A 4 2.297 -6.339 -8.108 1.00 0.35 H new ATOM 59 N THR A 5 0.784 -4.535 -5.010 1.00 0.31 N ATOM 60 CA THR A 5 0.042 -5.100 -3.850 1.00 0.29 C ATOM 61 C THR A 5 -1.418 -4.628 -3.897 1.00 0.28 C ATOM 62 O THR A 5 -1.683 -3.509 -4.289 1.00 0.26 O ATOM 63 CB THR A 5 0.664 -4.582 -2.535 1.00 0.21 C ATOM 64 OG1 THR A 5 1.976 -4.169 -2.873 1.00 0.45 O ATOM 65 CG2 THR A 5 0.861 -5.702 -1.485 1.00 0.45 C ATOM 0 H THR A 5 1.370 -3.722 -4.820 1.00 0.31 H new ATOM 0 HA THR A 5 0.095 -6.188 -3.894 1.00 0.29 H new ATOM 0 HB THR A 5 0.012 -3.813 -2.122 1.00 0.21 H new ATOM 0 HG1 THR A 5 2.427 -3.825 -2.074 1.00 0.45 H new ATOM 0 HG21 THR A 5 1.301 -5.280 -0.581 1.00 0.45 H new ATOM 0 HG22 THR A 5 -0.104 -6.149 -1.244 1.00 0.45 H new ATOM 0 HG23 THR A 5 1.524 -6.467 -1.889 1.00 0.45 H new ATOM 103 N LYS A 8 -3.592 -3.093 -6.390 1.00 0.47 N ATOM 104 CA LYS A 8 -2.448 -2.728 -7.277 1.00 0.30 C ATOM 105 C LYS A 8 -2.581 -1.287 -7.760 1.00 0.15 C ATOM 106 O LYS A 8 -3.669 -0.749 -7.814 1.00 0.35 O ATOM 107 CB LYS A 8 -2.434 -3.633 -8.519 1.00 0.43 C ATOM 108 CG LYS A 8 -3.166 -4.946 -8.232 1.00 0.90 C ATOM 109 CD LYS A 8 -2.991 -5.896 -9.426 1.00 1.10 C ATOM 110 CE LYS A 8 -2.465 -7.242 -8.925 1.00 1.22 C ATOM 111 NZ LYS A 8 -3.289 -7.730 -7.786 1.00 0.69 N ATOM 0 HA LYS A 8 -1.531 -2.849 -6.701 1.00 0.30 H new ATOM 0 HB2 LYS A 8 -2.909 -3.120 -9.356 1.00 0.43 H new ATOM 0 HB3 LYS A 8 -1.405 -3.840 -8.814 1.00 0.43 H new ATOM 0 HG2 LYS A 8 -2.771 -5.405 -7.326 1.00 0.90 H new ATOM 0 HG3 LYS A 8 -4.225 -4.755 -8.057 1.00 0.90 H new ATOM 0 HD2 LYS A 8 -3.942 -6.032 -9.940 1.00 1.10 H new ATOM 0 HD3 LYS A 8 -2.297 -5.467 -10.149 1.00 1.10 H new ATOM 0 HE2 LYS A 8 -2.484 -7.971 -9.735 1.00 1.22 H new ATOM 0 HE3 LYS A 8 -1.426 -7.140 -8.613 1.00 1.22 H new ATOM 0 HZ1 LYS A 8 -3.347 -8.768 -7.819 1.00 0.69 H new ATOM 0 HZ2 LYS A 8 -2.851 -7.436 -6.890 1.00 0.69 H new ATOM 0 HZ3 LYS A 8 -4.246 -7.328 -7.852 1.00 0.69 H new ATOM 125 N LYS A 9 -1.466 -0.691 -8.097 1.00 0.26 N ATOM 126 CA LYS A 9 -1.497 0.717 -8.584 1.00 0.51 C ATOM 127 C LYS A 9 -0.575 0.867 -9.788 1.00 0.67 C ATOM 128 O LYS A 9 0.475 1.477 -9.709 1.00 1.45 O ATOM 129 CB LYS A 9 -1.023 1.653 -7.463 1.00 0.66 C ATOM 130 CG LYS A 9 -1.013 3.091 -7.982 1.00 0.65 C ATOM 131 CD LYS A 9 -1.628 4.011 -6.926 1.00 0.24 C ATOM 132 CE LYS A 9 -1.535 5.461 -7.410 1.00 1.66 C ATOM 133 NZ LYS A 9 -0.115 5.914 -7.432 1.00 3.55 N ATOM 0 H LYS A 9 -0.540 -1.118 -8.056 1.00 0.26 H new ATOM 0 HA LYS A 9 -2.515 0.975 -8.875 1.00 0.51 H new ATOM 0 HB2 LYS A 9 -1.683 1.570 -6.599 1.00 0.66 H new ATOM 0 HB3 LYS A 9 -0.025 1.366 -7.131 1.00 0.66 H new ATOM 0 HG2 LYS A 9 0.008 3.403 -8.204 1.00 0.65 H new ATOM 0 HG3 LYS A 9 -1.576 3.158 -8.913 1.00 0.65 H new ATOM 0 HD2 LYS A 9 -2.669 3.739 -6.750 1.00 0.24 H new ATOM 0 HD3 LYS A 9 -1.104 3.897 -5.977 1.00 0.24 H new ATOM 0 HE2 LYS A 9 -1.965 5.546 -8.408 1.00 1.66 H new ATOM 0 HE3 LYS A 9 -2.119 6.107 -6.755 1.00 1.66 H new ATOM 0 HZ1 LYS A 9 0.006 6.710 -6.773 1.00 3.55 H new ATOM 0 HZ2 LYS A 9 0.504 5.129 -7.144 1.00 3.55 H new ATOM 0 HZ3 LYS A 9 0.137 6.219 -8.394 1.00 3.55 H new ATOM 147 N CYS A 10 -1.000 0.310 -10.887 1.00 0.51 N ATOM 148 CA CYS A 10 -0.180 0.394 -12.121 1.00 0.46 C ATOM 149 C CYS A 10 -0.595 1.575 -12.993 1.00 0.55 C ATOM 150 O CYS A 10 -1.083 1.395 -14.092 1.00 1.02 O ATOM 151 CB CYS A 10 -0.394 -0.906 -12.901 1.00 0.35 C ATOM 152 SG CYS A 10 0.220 -2.427 -12.140 1.00 0.35 S ATOM 0 H CYS A 10 -1.879 -0.199 -10.982 1.00 0.51 H new ATOM 0 HA CYS A 10 0.866 0.537 -11.850 1.00 0.46 H new ATOM 0 HB2 CYS A 10 -1.463 -1.023 -13.078 1.00 0.35 H new ATOM 0 HB3 CYS A 10 0.081 -0.799 -13.876 1.00 0.35 H new ATOM 157 N LYS A 11 -0.393 2.762 -12.480 1.00 0.65 N ATOM 158 CA LYS A 11 -0.760 3.982 -13.251 1.00 0.70 C ATOM 159 C LYS A 11 0.415 4.954 -13.298 1.00 0.68 C ATOM 160 O LYS A 11 0.821 5.394 -14.356 1.00 0.76 O ATOM 161 CB LYS A 11 -1.933 4.671 -12.542 1.00 0.91 C ATOM 162 CG LYS A 11 -3.120 4.776 -13.508 1.00 1.26 C ATOM 163 CD LYS A 11 -4.260 5.561 -12.838 1.00 1.98 C ATOM 164 CE LYS A 11 -3.865 7.035 -12.678 1.00 4.46 C ATOM 165 NZ LYS A 11 -5.077 7.899 -12.660 1.00 4.09 N ATOM 0 H LYS A 11 0.011 2.936 -11.560 1.00 0.65 H new ATOM 0 HA LYS A 11 -1.030 3.696 -14.268 1.00 0.70 H new ATOM 0 HB2 LYS A 11 -2.220 4.105 -11.656 1.00 0.91 H new ATOM 0 HB3 LYS A 11 -1.636 5.664 -12.204 1.00 0.91 H new ATOM 0 HG2 LYS A 11 -2.812 5.275 -14.427 1.00 1.26 H new ATOM 0 HG3 LYS A 11 -3.465 3.780 -13.787 1.00 1.26 H new ATOM 0 HD2 LYS A 11 -5.167 5.483 -13.438 1.00 1.98 H new ATOM 0 HD3 LYS A 11 -4.485 5.129 -11.863 1.00 1.98 H new ATOM 0 HE2 LYS A 11 -3.302 7.169 -11.754 1.00 4.46 H new ATOM 0 HE3 LYS A 11 -3.210 7.333 -13.497 1.00 4.46 H new ATOM 0 HZ1 LYS A 11 -4.793 8.893 -12.551 1.00 4.09 H new ATOM 0 HZ2 LYS A 11 -5.599 7.784 -13.552 1.00 4.09 H new ATOM 0 HZ3 LYS A 11 -5.687 7.624 -11.864 1.00 4.09 H new ATOM 179 N ASP A 12 0.943 5.265 -12.144 1.00 0.65 N ATOM 180 CA ASP A 12 2.094 6.205 -12.092 1.00 0.63 C ATOM 181 C ASP A 12 3.278 5.663 -12.888 1.00 0.59 C ATOM 182 O ASP A 12 3.486 4.468 -12.959 1.00 1.18 O ATOM 183 CB ASP A 12 2.520 6.364 -10.626 1.00 0.68 C ATOM 184 CG ASP A 12 2.061 7.729 -10.108 1.00 1.22 C ATOM 185 OD1 ASP A 12 2.812 8.668 -10.316 1.00 1.67 O ATOM 186 OD2 ASP A 12 0.987 7.755 -9.531 1.00 1.41 O ATOM 0 H ASP A 12 0.627 4.910 -11.241 1.00 0.65 H new ATOM 0 HA ASP A 12 1.792 7.160 -12.523 1.00 0.63 H new ATOM 0 HB2 ASP A 12 2.085 5.568 -10.021 1.00 0.68 H new ATOM 0 HB3 ASP A 12 3.603 6.275 -10.539 1.00 0.68 H new ATOM 191 N ALA A 13 4.033 6.552 -13.468 1.00 0.40 N ATOM 192 CA ALA A 13 5.209 6.104 -14.262 1.00 0.42 C ATOM 193 C ALA A 13 6.142 5.260 -13.422 1.00 0.36 C ATOM 194 O ALA A 13 6.773 4.346 -13.910 1.00 0.66 O ATOM 195 CB ALA A 13 6.010 7.330 -14.688 1.00 0.68 C ATOM 0 H ALA A 13 3.889 7.561 -13.428 1.00 0.40 H new ATOM 0 HA ALA A 13 4.840 5.530 -15.112 1.00 0.42 H new ATOM 0 HB1 ALA A 13 6.875 7.015 -15.271 1.00 0.68 H new ATOM 0 HB2 ALA A 13 5.382 7.982 -15.295 1.00 0.68 H new ATOM 0 HB3 ALA A 13 6.346 7.870 -13.803 1.00 0.68 H new ATOM 201 N GLN A 14 6.230 5.594 -12.173 1.00 0.25 N ATOM 202 CA GLN A 14 7.125 4.819 -11.294 1.00 0.20 C ATOM 203 C GLN A 14 6.535 3.448 -10.951 1.00 0.12 C ATOM 204 O GLN A 14 7.112 2.708 -10.179 1.00 0.26 O ATOM 205 CB GLN A 14 7.320 5.609 -9.995 1.00 0.32 C ATOM 206 CG GLN A 14 8.702 5.303 -9.410 1.00 1.88 C ATOM 207 CD GLN A 14 9.692 6.378 -9.861 1.00 1.68 C ATOM 208 OE1 GLN A 14 10.392 6.967 -9.063 1.00 1.13 O ATOM 209 NE2 GLN A 14 9.779 6.666 -11.131 1.00 3.53 N ATOM 0 H GLN A 14 5.726 6.362 -11.729 1.00 0.25 H new ATOM 0 HA GLN A 14 8.070 4.660 -11.813 1.00 0.20 H new ATOM 0 HB2 GLN A 14 7.225 6.677 -10.189 1.00 0.32 H new ATOM 0 HB3 GLN A 14 6.543 5.345 -9.277 1.00 0.32 H new ATOM 0 HG2 GLN A 14 8.650 5.274 -8.322 1.00 1.88 H new ATOM 0 HG3 GLN A 14 9.040 4.320 -9.740 1.00 1.88 H new ATOM 0 HE21 GLN A 14 9.194 6.175 -11.807 1.00 3.53 H new ATOM 0 HE22 GLN A 14 10.432 7.382 -11.448 1.00 3.53 H new ATOM 218 N CYS A 15 5.403 3.138 -11.532 1.00 0.10 N ATOM 219 CA CYS A 15 4.756 1.821 -11.253 1.00 0.01 C ATOM 220 C CYS A 15 4.470 1.058 -12.548 1.00 0.14 C ATOM 221 O CYS A 15 4.014 -0.067 -12.514 1.00 0.25 O ATOM 222 CB CYS A 15 3.419 2.091 -10.548 1.00 0.12 C ATOM 223 SG CYS A 15 3.446 2.348 -8.754 1.00 0.27 S ATOM 0 H CYS A 15 4.901 3.739 -12.186 1.00 0.10 H new ATOM 0 HA CYS A 15 5.426 1.221 -10.637 1.00 0.01 H new ATOM 0 HB2 CYS A 15 2.971 2.973 -11.006 1.00 0.12 H new ATOM 0 HB3 CYS A 15 2.755 1.252 -10.756 1.00 0.12 H new ATOM 228 N LYS A 16 4.742 1.676 -13.664 1.00 0.15 N ATOM 229 CA LYS A 16 4.484 0.981 -14.949 1.00 0.26 C ATOM 230 C LYS A 16 5.583 -0.044 -15.280 1.00 0.25 C ATOM 231 O LYS A 16 5.283 -1.131 -15.737 1.00 0.27 O ATOM 232 CB LYS A 16 4.375 2.029 -16.066 1.00 0.39 C ATOM 233 CG LYS A 16 2.970 1.956 -16.680 1.00 0.50 C ATOM 234 CD LYS A 16 2.784 3.100 -17.682 1.00 0.65 C ATOM 235 CE LYS A 16 1.517 3.879 -17.323 1.00 0.79 C ATOM 236 NZ LYS A 16 0.336 2.970 -17.295 1.00 3.18 N ATOM 0 H LYS A 16 5.126 2.618 -13.739 1.00 0.15 H new ATOM 0 HA LYS A 16 3.550 0.427 -14.862 1.00 0.26 H new ATOM 0 HB2 LYS A 16 4.561 3.026 -15.667 1.00 0.39 H new ATOM 0 HB3 LYS A 16 5.130 1.846 -16.830 1.00 0.39 H new ATOM 0 HG2 LYS A 16 2.830 0.997 -17.178 1.00 0.50 H new ATOM 0 HG3 LYS A 16 2.216 2.021 -15.896 1.00 0.50 H new ATOM 0 HD2 LYS A 16 3.650 3.761 -17.663 1.00 0.65 H new ATOM 0 HD3 LYS A 16 2.708 2.704 -18.695 1.00 0.65 H new ATOM 0 HE2 LYS A 16 1.639 4.356 -16.351 1.00 0.79 H new ATOM 0 HE3 LYS A 16 1.354 4.675 -18.050 1.00 0.79 H new ATOM 0 HZ1 LYS A 16 -0.506 3.485 -17.622 1.00 3.18 H new ATOM 0 HZ2 LYS A 16 0.509 2.157 -17.920 1.00 3.18 H new ATOM 0 HZ3 LYS A 16 0.180 2.633 -16.323 1.00 3.18 H new ATOM 265 N GLN A 18 6.946 -2.376 -14.105 1.00 0.14 N ATOM 266 CA GLN A 18 6.877 -3.451 -13.089 1.00 0.08 C ATOM 267 C GLN A 18 6.172 -4.664 -13.682 1.00 0.09 C ATOM 268 O GLN A 18 5.052 -4.570 -14.140 1.00 0.11 O ATOM 269 CB GLN A 18 6.047 -2.914 -11.907 1.00 0.04 C ATOM 270 CG GLN A 18 6.907 -2.803 -10.641 1.00 0.12 C ATOM 271 CD GLN A 18 8.184 -2.009 -10.930 1.00 0.28 C ATOM 272 OE1 GLN A 18 8.160 -0.986 -11.585 1.00 0.44 O ATOM 273 NE2 GLN A 18 9.318 -2.450 -10.461 1.00 0.39 N ATOM 0 HA GLN A 18 7.877 -3.742 -12.766 1.00 0.08 H new ATOM 0 HB2 GLN A 18 5.637 -1.936 -12.160 1.00 0.04 H new ATOM 0 HB3 GLN A 18 5.201 -3.576 -11.720 1.00 0.04 H new ATOM 0 HG2 GLN A 18 6.339 -2.314 -9.850 1.00 0.12 H new ATOM 0 HG3 GLN A 18 7.164 -3.799 -10.280 1.00 0.12 H new ATOM 0 HE21 GLN A 18 9.343 -3.308 -9.911 1.00 0.39 H new ATOM 0 HE22 GLN A 18 10.180 -1.937 -10.645 1.00 0.39 H new ATOM 282 N ARG A 19 6.853 -5.775 -13.672 1.00 0.08 N ATOM 283 CA ARG A 19 6.258 -7.024 -14.228 1.00 0.09 C ATOM 284 C ARG A 19 4.773 -7.131 -13.887 1.00 0.10 C ATOM 285 O ARG A 19 4.002 -7.714 -14.624 1.00 0.07 O ATOM 286 CB ARG A 19 6.990 -8.222 -13.610 1.00 0.08 C ATOM 287 CG ARG A 19 7.269 -7.933 -12.134 1.00 0.81 C ATOM 288 CD ARG A 19 7.356 -9.257 -11.375 1.00 1.25 C ATOM 289 NE ARG A 19 8.386 -10.113 -12.024 1.00 1.28 N ATOM 290 CZ ARG A 19 8.352 -11.403 -11.843 1.00 1.51 C ATOM 291 NH1 ARG A 19 7.198 -12.012 -11.860 1.00 3.16 N ATOM 292 NH2 ARG A 19 9.472 -12.043 -11.650 1.00 1.79 N ATOM 0 H ARG A 19 7.798 -5.873 -13.302 1.00 0.08 H new ATOM 0 HA ARG A 19 6.362 -7.009 -15.313 1.00 0.09 H new ATOM 0 HB2 ARG A 19 6.385 -9.123 -13.709 1.00 0.08 H new ATOM 0 HB3 ARG A 19 7.925 -8.406 -14.140 1.00 0.08 H new ATOM 0 HG2 ARG A 19 8.201 -7.377 -12.029 1.00 0.81 H new ATOM 0 HG3 ARG A 19 6.478 -7.311 -11.716 1.00 0.81 H new ATOM 0 HD2 ARG A 19 7.616 -9.078 -10.332 1.00 1.25 H new ATOM 0 HD3 ARG A 19 6.389 -9.760 -11.380 1.00 1.25 H new ATOM 0 HE ARG A 19 9.112 -9.694 -12.605 1.00 1.28 H new ATOM 0 HH11 ARG A 19 6.342 -11.479 -12.013 1.00 3.16 H new ATOM 0 HH12 ARG A 19 7.152 -13.021 -11.720 1.00 3.16 H new ATOM 0 HH21 ARG A 19 10.356 -11.534 -11.642 1.00 1.79 H new ATOM 0 HH22 ARG A 19 9.464 -13.053 -11.507 1.00 1.79 H new ATOM 306 N CYS A 20 4.406 -6.566 -12.772 1.00 0.19 N ATOM 307 CA CYS A 20 2.978 -6.617 -12.357 1.00 0.20 C ATOM 308 C CYS A 20 2.221 -5.411 -12.919 1.00 0.24 C ATOM 309 O CYS A 20 1.241 -4.959 -12.359 1.00 0.31 O ATOM 310 CB CYS A 20 2.933 -6.608 -10.816 1.00 0.38 C ATOM 311 SG CYS A 20 4.457 -6.162 -9.945 1.00 2.01 S ATOM 0 H CYS A 20 5.030 -6.073 -12.133 1.00 0.19 H new ATOM 0 HA CYS A 20 2.503 -7.519 -12.742 1.00 0.20 H new ATOM 0 HB2 CYS A 20 2.151 -5.915 -10.505 1.00 0.38 H new ATOM 0 HB3 CYS A 20 2.631 -7.600 -10.481 1.00 0.38 H new ATOM 316 N CYS A 21 2.681 -4.930 -14.041 1.00 0.23 N ATOM 317 CA CYS A 21 2.015 -3.759 -14.666 1.00 0.33 C ATOM 318 C CYS A 21 2.294 -3.700 -16.166 1.00 0.37 C ATOM 319 O CYS A 21 1.446 -3.302 -16.942 1.00 0.75 O ATOM 320 CB CYS A 21 2.574 -2.489 -14.017 1.00 0.45 C ATOM 321 SG CYS A 21 2.227 -2.245 -12.260 1.00 0.47 S ATOM 0 H CYS A 21 3.486 -5.297 -14.548 1.00 0.23 H new ATOM 0 HA CYS A 21 0.939 -3.845 -14.517 1.00 0.33 H new ATOM 0 HB2 CYS A 21 3.656 -2.487 -14.152 1.00 0.45 H new ATOM 0 HB3 CYS A 21 2.183 -1.630 -14.562 1.00 0.45 H new ATOM 326 N ALA A 22 3.478 -4.092 -16.550 1.00 0.39 N ATOM 327 CA ALA A 22 3.815 -4.060 -17.999 1.00 0.33 C ATOM 328 C ALA A 22 3.257 -5.284 -18.718 1.00 0.38 C ATOM 329 O ALA A 22 3.536 -6.414 -18.369 1.00 0.31 O ATOM 330 CB ALA A 22 5.341 -4.055 -18.147 1.00 0.52 C ATOM 0 H ALA A 22 4.217 -4.428 -15.932 1.00 0.39 H new ATOM 0 HA ALA A 22 3.376 -3.166 -18.441 1.00 0.33 H new ATOM 0 HB1 ALA A 22 5.604 -4.032 -19.205 1.00 0.52 H new ATOM 0 HB2 ALA A 22 5.752 -3.175 -17.651 1.00 0.52 H new ATOM 0 HB3 ALA A 22 5.754 -4.955 -17.690 1.00 0.52 H new