USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -0.0828 (180deg=-1.19) USER MOD Single : A 11 HIS : no HD1:sc= -3.45! C(o=-3.5!,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0594 X(o=-0.059,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -17:sc= -4.24! USER MOD ----------------------------------------------------------------- ATOM 52 N PHE A 5 -10.451 -1.630 -2.112 1.00 0.00 N ATOM 53 CA PHE A 5 -9.698 -1.228 -0.888 1.00 0.00 C ATOM 54 C PHE A 5 -8.866 -2.396 -0.361 1.00 0.00 C ATOM 55 O PHE A 5 -7.700 -2.251 -0.067 1.00 0.00 O ATOM 56 CB PHE A 5 -10.773 -0.835 0.126 1.00 0.00 C ATOM 57 CG PHE A 5 -11.000 0.656 0.067 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.553 1.236 -1.083 1.00 0.00 C ATOM 59 CD2 PHE A 5 -10.659 1.461 1.162 1.00 0.00 C ATOM 60 CE1 PHE A 5 -11.763 2.621 -1.138 1.00 0.00 C ATOM 61 CE2 PHE A 5 -10.870 2.845 1.108 1.00 0.00 C ATOM 62 CZ PHE A 5 -11.422 3.425 -0.043 1.00 0.00 C ATOM 0 HA PHE A 5 -9.002 -0.413 -1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.702 -1.364 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.465 -1.127 1.130 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -11.817 0.616 -1.927 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.233 1.014 2.048 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.188 3.068 -2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.608 3.465 1.953 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.584 4.492 -0.085 1.00 0.00 H new ATOM 72 N PHE A 6 -9.446 -3.556 -0.247 1.00 0.00 N ATOM 73 CA PHE A 6 -8.661 -4.718 0.254 1.00 0.00 C ATOM 74 C PHE A 6 -7.283 -4.728 -0.410 1.00 0.00 C ATOM 75 O PHE A 6 -6.289 -4.372 0.196 1.00 0.00 O ATOM 76 CB PHE A 6 -9.468 -5.953 -0.149 1.00 0.00 C ATOM 77 CG PHE A 6 -10.240 -6.462 1.046 1.00 0.00 C ATOM 78 CD1 PHE A 6 -11.429 -5.831 1.432 1.00 0.00 C ATOM 79 CD2 PHE A 6 -9.765 -7.566 1.768 1.00 0.00 C ATOM 80 CE1 PHE A 6 -12.145 -6.303 2.540 1.00 0.00 C ATOM 81 CE2 PHE A 6 -10.481 -8.038 2.875 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.671 -7.406 3.262 1.00 0.00 C ATOM 0 H PHE A 6 -10.421 -3.750 -0.476 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.501 -4.683 1.332 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.153 -5.704 -0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.801 -6.730 -0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.794 -4.980 0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.848 -8.052 1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.062 -5.817 2.837 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.116 -8.889 3.431 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.222 -7.769 4.117 1.00 0.00 H new ATOM 92 N LYS A 7 -7.214 -5.113 -1.653 1.00 0.00 N ATOM 93 CA LYS A 7 -5.898 -5.124 -2.346 1.00 0.00 C ATOM 94 C LYS A 7 -5.537 -3.708 -2.784 1.00 0.00 C ATOM 95 O LYS A 7 -4.421 -3.260 -2.614 1.00 0.00 O ATOM 96 CB LYS A 7 -6.084 -6.039 -3.557 1.00 0.00 C ATOM 97 CG LYS A 7 -5.463 -7.406 -3.264 1.00 0.00 C ATOM 98 CD LYS A 7 -6.397 -8.208 -2.356 1.00 0.00 C ATOM 99 CE LYS A 7 -5.677 -9.466 -1.864 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.622 -10.099 -0.903 1.00 0.00 N ATOM 0 H LYS A 7 -8.008 -5.419 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.091 -5.477 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.145 -6.150 -3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.616 -5.596 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.292 -7.946 -4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.492 -7.281 -2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.708 -7.599 -1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.301 -8.483 -2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.446 -10.138 -2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.732 -9.217 -1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.199 -10.969 -0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.818 -9.439 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.510 -10.331 -1.392 1.00 0.00 H new ATOM 114 N LYS A 8 -6.475 -2.993 -3.334 1.00 0.00 N ATOM 115 CA LYS A 8 -6.183 -1.601 -3.762 1.00 0.00 C ATOM 116 C LYS A 8 -5.558 -0.832 -2.598 1.00 0.00 C ATOM 117 O LYS A 8 -4.534 -0.191 -2.742 1.00 0.00 O ATOM 118 CB LYS A 8 -7.541 -1.005 -4.136 1.00 0.00 C ATOM 119 CG LYS A 8 -7.337 0.163 -5.103 1.00 0.00 C ATOM 120 CD LYS A 8 -8.160 -0.075 -6.372 1.00 0.00 C ATOM 121 CE LYS A 8 -7.341 0.340 -7.596 1.00 0.00 C ATOM 122 NZ LYS A 8 -6.891 1.730 -7.304 1.00 0.00 N ATOM 0 H LYS A 8 -7.429 -3.312 -3.505 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.483 -1.555 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.170 -1.767 -4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.059 -0.663 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.640 1.097 -4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.281 0.261 -5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.438 -1.126 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.087 0.497 -6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.492 -0.326 -7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.942 0.302 -8.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.839 2.271 -8.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.568 2.186 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.952 1.704 -6.858 1.00 0.00 H new ATOM 136 N ALA A 9 -6.154 -0.902 -1.435 1.00 0.00 N ATOM 137 CA ALA A 9 -5.567 -0.175 -0.271 1.00 0.00 C ATOM 138 C ALA A 9 -4.347 -0.936 0.243 1.00 0.00 C ATOM 139 O ALA A 9 -3.315 -0.358 0.518 1.00 0.00 O ATOM 140 CB ALA A 9 -6.665 -0.125 0.791 1.00 0.00 C ATOM 0 H ALA A 9 -7.009 -1.423 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.237 0.829 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.295 0.398 1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.532 0.403 0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.953 -1.140 1.065 1.00 0.00 H new ATOM 146 N ALA A 10 -4.446 -2.234 0.363 1.00 0.00 N ATOM 147 CA ALA A 10 -3.276 -3.016 0.843 1.00 0.00 C ATOM 148 C ALA A 10 -2.105 -2.811 -0.116 1.00 0.00 C ATOM 149 O ALA A 10 -0.997 -2.518 0.290 1.00 0.00 O ATOM 150 CB ALA A 10 -3.735 -4.473 0.836 1.00 0.00 C ATOM 0 H ALA A 10 -5.281 -2.780 0.151 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.943 -2.711 1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.922 -5.112 1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.592 -4.588 1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.019 -4.760 -0.176 1.00 0.00 H new ATOM 156 N HIS A 11 -2.348 -2.947 -1.391 1.00 0.00 N ATOM 157 CA HIS A 11 -1.255 -2.744 -2.382 1.00 0.00 C ATOM 158 C HIS A 11 -0.844 -1.272 -2.398 1.00 0.00 C ATOM 159 O HIS A 11 0.316 -0.942 -2.549 1.00 0.00 O ATOM 160 CB HIS A 11 -1.858 -3.151 -3.727 1.00 0.00 C ATOM 161 CG HIS A 11 -2.024 -4.646 -3.771 1.00 0.00 C ATOM 162 ND1 HIS A 11 -1.119 -5.509 -3.174 1.00 0.00 N ATOM 163 CD2 HIS A 11 -2.986 -5.445 -4.338 1.00 0.00 C ATOM 164 CE1 HIS A 11 -1.550 -6.763 -3.392 1.00 0.00 C ATOM 165 NE2 HIS A 11 -2.684 -6.782 -4.097 1.00 0.00 N ATOM 0 H HIS A 11 -3.255 -3.190 -1.788 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.363 -3.326 -2.149 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.822 -2.663 -3.868 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.213 -2.822 -4.541 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.846 -5.090 -4.887 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.041 -7.648 -3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.215 -7.601 -4.395 1.00 0.00 H new ATOM 173 N VAL A 12 -1.786 -0.379 -2.236 1.00 0.00 N ATOM 174 CA VAL A 12 -1.439 1.070 -2.236 1.00 0.00 C ATOM 175 C VAL A 12 -0.677 1.417 -0.955 1.00 0.00 C ATOM 176 O VAL A 12 0.445 1.883 -0.995 1.00 0.00 O ATOM 177 CB VAL A 12 -2.781 1.805 -2.292 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.605 3.245 -1.805 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.289 1.820 -3.735 1.00 0.00 C ATOM 0 H VAL A 12 -2.775 -0.591 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.799 1.348 -3.074 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.499 1.293 -1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.563 3.763 -1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.240 3.240 -0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.886 3.759 -2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.245 2.343 -3.779 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.566 2.332 -4.370 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.419 0.796 -4.086 1.00 0.00 H new ATOM 189 N GLY A 13 -1.273 1.185 0.182 1.00 0.00 N ATOM 190 CA GLY A 13 -0.576 1.493 1.461 1.00 0.00 C ATOM 191 C GLY A 13 0.731 0.703 1.521 1.00 0.00 C ATOM 192 O GLY A 13 1.733 1.176 2.019 1.00 0.00 O ATOM 0 H GLY A 13 -2.211 0.796 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.373 2.562 1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.212 1.233 2.308 1.00 0.00 H new ATOM 196 N LYS A 14 0.729 -0.499 1.010 1.00 0.00 N ATOM 197 CA LYS A 14 1.974 -1.319 1.031 1.00 0.00 C ATOM 198 C LYS A 14 3.041 -0.669 0.149 1.00 0.00 C ATOM 199 O LYS A 14 4.156 -0.439 0.572 1.00 0.00 O ATOM 200 CB LYS A 14 1.564 -2.679 0.467 1.00 0.00 C ATOM 201 CG LYS A 14 2.804 -3.560 0.304 1.00 0.00 C ATOM 202 CD LYS A 14 2.397 -5.033 0.369 1.00 0.00 C ATOM 203 CE LYS A 14 3.475 -5.830 1.106 1.00 0.00 C ATOM 204 NZ LYS A 14 3.084 -7.257 0.934 1.00 0.00 N ATOM 0 H LYS A 14 -0.080 -0.948 0.580 1.00 0.00 H new ATOM 0 HA LYS A 14 2.397 -1.408 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.848 -3.160 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.067 -2.551 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.291 -3.348 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.527 -3.337 1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.441 -5.134 0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.262 -5.428 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.463 -5.638 0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.517 -5.556 2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.777 -7.867 1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.142 -7.411 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.059 -7.491 -0.079 1.00 0.00 H new ATOM 218 N HIS A 15 2.705 -0.366 -1.076 1.00 0.00 N ATOM 219 CA HIS A 15 3.700 0.274 -1.983 1.00 0.00 C ATOM 220 C HIS A 15 4.121 1.633 -1.419 1.00 0.00 C ATOM 221 O HIS A 15 5.283 1.877 -1.161 1.00 0.00 O ATOM 222 CB HIS A 15 2.968 0.447 -3.314 1.00 0.00 C ATOM 223 CG HIS A 15 3.972 0.554 -4.428 1.00 0.00 C ATOM 224 ND1 HIS A 15 3.877 -0.208 -5.584 1.00 0.00 N ATOM 225 CD2 HIS A 15 5.096 1.326 -4.580 1.00 0.00 C ATOM 226 CE1 HIS A 15 4.917 0.121 -6.372 1.00 0.00 C ATOM 227 NE2 HIS A 15 5.691 1.052 -5.808 1.00 0.00 N ATOM 0 H HIS A 15 1.787 -0.534 -1.487 1.00 0.00 H new ATOM 0 HA HIS A 15 4.607 -0.321 -2.094 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.304 -0.399 -3.489 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.345 1.341 -3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.463 2.038 -3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.103 -0.315 -7.342 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.536 1.472 -6.194 1.00 0.00 H new ATOM 235 N VAL A 16 3.183 2.521 -1.223 1.00 0.00 N ATOM 236 CA VAL A 16 3.530 3.862 -0.673 1.00 0.00 C ATOM 237 C VAL A 16 4.320 3.708 0.629 1.00 0.00 C ATOM 238 O VAL A 16 5.292 4.398 0.863 1.00 0.00 O ATOM 239 CB VAL A 16 2.188 4.544 -0.410 1.00 0.00 C ATOM 240 CG1 VAL A 16 1.305 4.433 -1.654 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.493 3.863 0.771 1.00 0.00 C ATOM 0 H VAL A 16 2.193 2.375 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 16 4.152 4.441 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 16 2.355 5.596 -0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.348 4.920 -1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.799 4.918 -2.496 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.137 3.382 -1.889 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.536 4.349 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.327 2.811 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.121 3.943 1.658 1.00 0.00 H new ATOM 251 N GLY A 17 3.910 2.805 1.479 1.00 0.00 N ATOM 252 CA GLY A 17 4.640 2.607 2.763 1.00 0.00 C ATOM 253 C GLY A 17 6.012 1.995 2.479 1.00 0.00 C ATOM 254 O GLY A 17 7.031 2.642 2.611 1.00 0.00 O ATOM 0 H GLY A 17 3.103 2.197 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.755 3.560 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.068 1.954 3.422 1.00 0.00 H new ATOM 258 N LYS A 18 6.050 0.752 2.089 1.00 0.00 N ATOM 259 CA LYS A 18 7.361 0.107 1.798 1.00 0.00 C ATOM 260 C LYS A 18 8.212 1.018 0.907 1.00 0.00 C ATOM 261 O LYS A 18 9.422 0.918 0.876 1.00 0.00 O ATOM 262 CB LYS A 18 7.012 -1.188 1.065 1.00 0.00 C ATOM 263 CG LYS A 18 8.299 -1.903 0.650 1.00 0.00 C ATOM 264 CD LYS A 18 8.209 -2.303 -0.824 1.00 0.00 C ATOM 265 CE LYS A 18 8.573 -3.781 -0.977 1.00 0.00 C ATOM 266 NZ LYS A 18 8.092 -4.158 -2.335 1.00 0.00 N ATOM 0 H LYS A 18 5.233 0.156 1.959 1.00 0.00 H new ATOM 0 HA LYS A 18 7.939 -0.081 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.416 -1.834 1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.406 -0.969 0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.157 -1.250 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.452 -2.787 1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.201 -2.126 -1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.883 -1.688 -1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.648 -3.935 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.095 -4.387 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.306 -5.160 -2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.065 -4.008 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.569 -3.570 -3.048 1.00 0.00 H new ATOM 280 N ALA A 19 7.589 1.903 0.178 1.00 0.00 N ATOM 281 CA ALA A 19 8.363 2.812 -0.715 1.00 0.00 C ATOM 282 C ALA A 19 8.831 4.056 0.050 1.00 0.00 C ATOM 283 O ALA A 19 10.014 4.288 0.208 1.00 0.00 O ATOM 284 CB ALA A 19 7.384 3.205 -1.822 1.00 0.00 C ATOM 0 H ALA A 19 6.578 2.036 0.162 1.00 0.00 H new ATOM 0 HA ALA A 19 9.259 2.331 -1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.879 3.876 -2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.052 2.310 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.522 3.709 -1.384 1.00 0.00 H new ATOM 290 N ALA A 20 7.916 4.864 0.514 1.00 0.00 N ATOM 291 CA ALA A 20 8.318 6.096 1.254 1.00 0.00 C ATOM 292 C ALA A 20 8.503 5.800 2.745 1.00 0.00 C ATOM 293 O ALA A 20 8.736 6.691 3.538 1.00 0.00 O ATOM 294 CB ALA A 20 7.164 7.077 1.042 1.00 0.00 C ATOM 0 H ALA A 20 6.910 4.725 0.413 1.00 0.00 H new ATOM 0 HA ALA A 20 9.268 6.493 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.383 8.013 1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.041 7.269 -0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.245 6.649 1.442 1.00 0.00 H new ATOM 300 N LEU A 21 8.408 4.560 3.134 1.00 0.00 N ATOM 301 CA LEU A 21 8.585 4.218 4.574 1.00 0.00 C ATOM 302 C LEU A 21 9.758 3.249 4.743 1.00 0.00 C ATOM 303 O LEU A 21 10.676 3.496 5.499 1.00 0.00 O ATOM 304 CB LEU A 21 7.273 3.553 4.994 1.00 0.00 C ATOM 305 CG LEU A 21 7.015 3.826 6.476 1.00 0.00 C ATOM 306 CD1 LEU A 21 5.649 3.259 6.869 1.00 0.00 C ATOM 307 CD2 LEU A 21 8.104 3.153 7.316 1.00 0.00 C ATOM 0 H LEU A 21 8.216 3.769 2.519 1.00 0.00 H new ATOM 0 HA LEU A 21 8.805 5.095 5.182 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.449 3.938 4.393 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.323 2.479 4.814 1.00 0.00 H new ATOM 0 HG LEU A 21 7.029 4.901 6.654 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.465 3.453 7.926 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.872 3.735 6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.636 2.184 6.690 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.921 3.347 8.373 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.089 2.078 7.137 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.078 3.554 7.037 1.00 0.00 H new ATOM 319 N THR A 22 9.737 2.148 4.042 1.00 0.00 N ATOM 320 CA THR A 22 10.856 1.168 4.165 1.00 0.00 C ATOM 321 C THR A 22 11.879 1.386 3.046 1.00 0.00 C ATOM 322 O THR A 22 12.999 0.924 3.121 1.00 0.00 O ATOM 323 CB THR A 22 10.205 -0.212 4.034 1.00 0.00 C ATOM 324 OG1 THR A 22 9.944 -0.482 2.664 1.00 0.00 O ATOM 325 CG2 THR A 22 8.894 -0.245 4.823 1.00 0.00 C ATOM 0 H THR A 22 8.997 1.885 3.392 1.00 0.00 H new ATOM 0 HA THR A 22 11.389 1.275 5.110 1.00 0.00 H new ATOM 0 HB THR A 22 10.880 -0.969 4.433 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.978 0.354 2.154 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.436 -1.229 4.726 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.097 -0.041 5.874 1.00 0.00 H new ATOM 0 HG23 THR A 22 8.214 0.512 4.431 1.00 0.00 H new