USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 Set 1.1: A 5 CYS SG : rot 143:sc= -0.375! USER MOD Set 1.2: A 8 CYS SG : rot -63:sc= -2.99! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.13! C(o=-12!,f=-17!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.0067) USER MOD Single : A 19 THR OG1 : rot 75:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.377 9.185 -0.703 1.00 0.50 N ATOM 65 CA ALA A 4 -7.177 7.976 -0.518 1.00 0.42 C ATOM 66 C ALA A 4 -6.628 6.829 -1.367 1.00 0.41 C ATOM 67 O ALA A 4 -6.292 7.021 -2.537 1.00 0.55 O ATOM 68 CB ALA A 4 -8.634 8.248 -0.867 1.00 0.49 C ATOM 0 HA ALA A 4 -7.119 7.682 0.530 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.218 7.339 -0.725 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.023 9.034 -0.220 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.706 8.566 -1.907 1.00 0.49 H new ATOM 74 N CYS A 5 -6.535 5.637 -0.772 1.00 0.36 N ATOM 75 CA CYS A 5 -6.018 4.465 -1.481 1.00 0.37 C ATOM 76 C CYS A 5 -6.963 4.029 -2.598 1.00 0.45 C ATOM 77 O CYS A 5 -8.177 3.949 -2.402 1.00 0.50 O ATOM 78 CB CYS A 5 -5.800 3.294 -0.517 1.00 0.38 C ATOM 79 SG CYS A 5 -4.631 2.051 -1.119 1.00 0.40 S ATOM 0 H CYS A 5 -6.810 5.459 0.194 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.063 4.752 -1.920 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.441 3.683 0.436 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.759 2.813 -0.324 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.923 1.604 -0.125 1.00 0.40 H new ATOM 85 N PRO A 6 -6.411 3.726 -3.789 1.00 0.49 N ATOM 86 CA PRO A 6 -7.204 3.280 -4.940 1.00 0.59 C ATOM 87 C PRO A 6 -7.699 1.837 -4.788 1.00 0.60 C ATOM 88 O PRO A 6 -8.642 1.424 -5.465 1.00 0.67 O ATOM 89 CB PRO A 6 -6.217 3.389 -6.103 1.00 0.63 C ATOM 90 CG PRO A 6 -4.882 3.181 -5.478 1.00 0.56 C ATOM 91 CD PRO A 6 -4.968 3.785 -4.104 1.00 0.48 C ATOM 0 HA PRO A 6 -8.109 3.874 -5.069 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.419 2.638 -6.867 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.281 4.363 -6.588 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.638 2.120 -5.423 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.098 3.658 -6.065 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.376 3.223 -3.381 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.596 4.810 -4.092 1.00 0.48 H new ATOM 99 N GLU A 7 -7.055 1.073 -3.895 1.00 0.56 N ATOM 100 CA GLU A 7 -7.427 -0.320 -3.657 1.00 0.62 C ATOM 101 C GLU A 7 -8.259 -0.464 -2.382 1.00 0.64 C ATOM 102 O GLU A 7 -9.321 -1.089 -2.397 1.00 0.74 O ATOM 103 CB GLU A 7 -6.174 -1.198 -3.562 1.00 0.64 C ATOM 104 CG GLU A 7 -6.473 -2.690 -3.557 1.00 1.05 C ATOM 105 CD GLU A 7 -6.061 -3.363 -2.261 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.729 -3.131 -1.231 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.068 -4.122 -2.276 1.00 2.44 O ATOM 0 H GLU A 7 -6.274 1.401 -3.327 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.034 -0.649 -4.500 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.517 -0.971 -4.402 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.630 -0.942 -2.653 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.540 -2.844 -3.719 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.953 -3.164 -4.390 1.00 1.05 H new ATOM 114 N CYS A 8 -7.771 0.110 -1.278 1.00 0.56 N ATOM 115 CA CYS A 8 -8.473 0.032 0.003 1.00 0.60 C ATOM 116 C CYS A 8 -9.106 1.373 0.376 1.00 0.55 C ATOM 117 O CYS A 8 -8.873 2.389 -0.280 1.00 0.52 O ATOM 118 CB CYS A 8 -7.517 -0.426 1.106 1.00 0.62 C ATOM 119 SG CYS A 8 -6.338 0.834 1.634 1.00 0.51 S ATOM 0 H CYS A 8 -6.895 0.632 -1.247 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.274 -0.700 -0.100 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.102 -0.745 1.969 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.966 -1.298 0.755 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.567 1.152 0.637 1.00 0.51 H new ATOM 125 N PRO A 9 -9.933 1.381 1.435 1.00 0.60 N ATOM 126 CA PRO A 9 -10.624 2.580 1.904 1.00 0.60 C ATOM 127 C PRO A 9 -9.837 3.376 2.956 1.00 0.53 C ATOM 128 O PRO A 9 -10.425 3.915 3.897 1.00 0.61 O ATOM 129 CB PRO A 9 -11.897 1.989 2.511 1.00 0.71 C ATOM 130 CG PRO A 9 -11.486 0.653 3.046 1.00 0.74 C ATOM 131 CD PRO A 9 -10.280 0.206 2.251 1.00 0.69 C ATOM 0 HA PRO A 9 -10.784 3.304 1.105 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.290 2.627 3.302 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.682 1.890 1.762 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.244 0.721 4.107 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.299 -0.067 2.950 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.457 -0.083 2.904 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.511 -0.658 1.628 1.00 0.69 H new ATOM 139 N LYS A 10 -8.512 3.463 2.792 1.00 0.45 N ATOM 140 CA LYS A 10 -7.680 4.209 3.733 1.00 0.40 C ATOM 141 C LYS A 10 -7.559 5.674 3.310 1.00 0.36 C ATOM 142 O LYS A 10 -7.762 6.017 2.142 1.00 0.45 O ATOM 143 CB LYS A 10 -6.287 3.576 3.862 1.00 0.42 C ATOM 144 CG LYS A 10 -6.308 2.146 4.383 1.00 0.59 C ATOM 145 CD LYS A 10 -6.255 2.101 5.903 1.00 0.95 C ATOM 146 CE LYS A 10 -7.616 2.389 6.521 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.731 1.834 7.898 1.00 2.02 N ATOM 0 H LYS A 10 -8.000 3.030 2.023 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.166 4.168 4.708 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.800 3.590 2.887 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.681 4.187 4.530 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.211 1.645 4.035 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.461 1.597 3.973 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.908 1.119 6.226 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.529 2.830 6.264 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.781 3.466 6.549 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.398 1.963 5.892 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.672 2.052 8.283 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -7.599 0.803 7.869 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.002 2.259 8.506 1.00 2.02 H new ATOM 161 N ARG A 11 -7.233 6.530 4.275 1.00 0.35 N ATOM 162 CA ARG A 11 -7.086 7.967 4.030 1.00 0.36 C ATOM 163 C ARG A 11 -5.972 8.546 4.897 1.00 0.40 C ATOM 164 O ARG A 11 -5.905 8.271 6.097 1.00 0.48 O ATOM 165 CB ARG A 11 -8.404 8.696 4.311 1.00 0.44 C ATOM 166 CG ARG A 11 -9.006 8.375 5.672 1.00 0.53 C ATOM 167 CD ARG A 11 -10.323 7.625 5.539 1.00 1.11 C ATOM 168 NE ARG A 11 -10.895 7.290 6.842 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.507 6.251 7.589 1.00 2.28 C ATOM 170 NH1 ARG A 11 -9.545 5.434 7.165 1.00 2.70 N ATOM 171 NH2 ARG A 11 -11.085 6.029 8.764 1.00 2.89 N ATOM 0 H ARG A 11 -7.064 6.253 5.242 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.823 8.110 2.982 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.236 9.771 4.243 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.124 8.437 3.535 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.302 7.776 6.250 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.167 9.300 6.226 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.032 8.233 4.977 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.164 6.711 4.967 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.638 7.887 7.205 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.097 5.598 6.263 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -9.256 4.644 7.742 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.823 6.650 9.095 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -10.791 5.237 9.336 1.00 2.89 H new ATOM 185 N PHE A 12 -5.080 9.327 4.282 1.00 0.44 N ATOM 186 CA PHE A 12 -3.955 9.913 5.010 1.00 0.53 C ATOM 187 C PHE A 12 -3.741 11.377 4.637 1.00 0.62 C ATOM 188 O PHE A 12 -3.923 11.769 3.482 1.00 0.66 O ATOM 189 CB PHE A 12 -2.674 9.125 4.731 1.00 0.56 C ATOM 190 CG PHE A 12 -2.820 7.629 4.862 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.710 6.935 4.058 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.061 6.917 5.777 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.840 5.572 4.158 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.191 5.544 5.884 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.083 4.872 5.070 1.00 0.47 C ATOM 0 H PHE A 12 -5.115 9.566 3.291 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.195 9.863 6.072 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.332 9.357 3.723 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.897 9.463 5.417 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.311 7.475 3.341 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.361 7.439 6.413 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.537 5.048 3.520 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.597 4.998 6.602 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.186 3.800 5.149 1.00 0.47 H new ATOM 205 N MET A 13 -3.337 12.173 5.626 1.00 0.69 N ATOM 206 CA MET A 13 -3.073 13.598 5.414 1.00 0.79 C ATOM 207 C MET A 13 -1.773 13.804 4.630 1.00 0.70 C ATOM 208 O MET A 13 -1.619 14.802 3.926 1.00 0.76 O ATOM 209 CB MET A 13 -3.006 14.347 6.753 1.00 0.91 C ATOM 210 CG MET A 13 -2.099 13.693 7.785 1.00 1.48 C ATOM 211 SD MET A 13 -1.192 14.893 8.780 1.00 1.96 S ATOM 212 CE MET A 13 -0.462 13.823 10.017 1.00 3.12 C ATOM 0 H MET A 13 -3.185 11.856 6.584 1.00 0.69 H new ATOM 0 HA MET A 13 -3.898 14.004 4.829 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.658 15.364 6.571 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.012 14.423 7.165 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.699 13.063 8.442 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.390 13.040 7.277 1.00 1.48 H new ATOM 0 HE1 MET A 13 0.132 14.420 10.709 1.00 3.12 H new ATOM 0 HE2 MET A 13 -1.252 13.310 10.566 1.00 3.12 H new ATOM 0 HE3 MET A 13 0.178 13.088 9.530 1.00 3.12 H new ATOM 222 N ARG A 14 -0.842 12.850 4.753 1.00 0.58 N ATOM 223 CA ARG A 14 0.437 12.929 4.052 1.00 0.52 C ATOM 224 C ARG A 14 0.428 12.065 2.794 1.00 0.48 C ATOM 225 O ARG A 14 -0.372 11.135 2.671 1.00 0.48 O ATOM 226 CB ARG A 14 1.582 12.481 4.968 1.00 0.51 C ATOM 227 CG ARG A 14 1.908 13.475 6.072 1.00 0.65 C ATOM 228 CD ARG A 14 3.411 13.630 6.256 1.00 1.57 C ATOM 229 NE ARG A 14 3.819 13.459 7.652 1.00 2.36 N ATOM 230 CZ ARG A 14 5.069 13.635 8.090 1.00 3.31 C ATOM 231 NH1 ARG A 14 6.039 13.975 7.245 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.350 13.467 9.378 1.00 4.38 N ATOM 0 H ARG A 14 -0.954 12.017 5.331 1.00 0.58 H new ATOM 0 HA ARG A 14 0.591 13.969 3.764 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.321 11.524 5.419 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.475 12.316 4.365 1.00 0.51 H new ATOM 0 HG2 ARG A 14 1.468 14.443 5.833 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.458 13.142 7.007 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.928 12.898 5.636 1.00 1.57 H new ATOM 0 HD3 ARG A 14 3.718 14.616 5.908 1.00 1.57 H new ATOM 0 HE ARG A 14 3.107 13.189 8.330 1.00 2.36 H new ATOM 0 HH11 ARG A 14 5.831 14.103 6.255 1.00 3.59 H new ATOM 0 HH12 ARG A 14 6.991 14.107 7.588 1.00 3.59 H new ATOM 0 HH21 ARG A 14 4.612 13.204 10.031 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.304 13.601 9.714 1.00 4.38 H new ATOM 246 N SER A 15 1.331 12.376 1.867 1.00 0.50 N ATOM 247 CA SER A 15 1.446 11.629 0.618 1.00 0.55 C ATOM 248 C SER A 15 2.492 10.520 0.753 1.00 0.51 C ATOM 249 O SER A 15 2.265 9.387 0.329 1.00 0.54 O ATOM 250 CB SER A 15 1.791 12.570 -0.538 1.00 0.66 C ATOM 251 OG SER A 15 2.911 12.114 -1.283 1.00 0.69 O ATOM 0 H SER A 15 1.996 13.144 1.959 1.00 0.50 H new ATOM 0 HA SER A 15 0.485 11.163 0.400 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.929 12.662 -1.199 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.999 13.565 -0.145 1.00 0.66 H new ATOM 0 HG SER A 15 3.097 12.742 -2.012 1.00 0.69 H new ATOM 257 N ASP A 16 3.633 10.861 1.358 1.00 0.49 N ATOM 258 CA ASP A 16 4.720 9.900 1.563 1.00 0.53 C ATOM 259 C ASP A 16 4.314 8.822 2.564 1.00 0.48 C ATOM 260 O ASP A 16 4.498 7.631 2.311 1.00 0.52 O ATOM 261 CB ASP A 16 6.001 10.601 2.049 1.00 0.59 C ATOM 262 CG ASP A 16 5.730 11.807 2.936 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.599 12.924 2.395 1.00 1.27 O ATOM 264 OD2 ASP A 16 5.650 11.631 4.168 1.00 1.14 O ATOM 0 H ASP A 16 3.828 11.796 1.715 1.00 0.49 H new ATOM 0 HA ASP A 16 4.923 9.431 0.600 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.612 9.885 2.599 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.583 10.919 1.184 1.00 0.59 H new ATOM 269 N HIS A 17 3.753 9.249 3.698 1.00 0.44 N ATOM 270 CA HIS A 17 3.312 8.320 4.735 1.00 0.44 C ATOM 271 C HIS A 17 2.215 7.402 4.208 1.00 0.38 C ATOM 272 O HIS A 17 2.215 6.201 4.481 1.00 0.42 O ATOM 273 CB HIS A 17 2.806 9.085 5.958 1.00 0.48 C ATOM 274 CG HIS A 17 3.897 9.612 6.832 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.696 9.969 8.147 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.205 9.854 6.573 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.829 10.409 8.658 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.762 10.348 7.726 1.00 0.76 N ATOM 0 H HIS A 17 3.595 10.232 3.919 1.00 0.44 H new ATOM 0 HA HIS A 17 4.167 7.710 5.027 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.187 9.917 5.624 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.166 8.428 6.547 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.714 9.689 5.635 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.970 10.760 9.669 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.737 10.623 7.844 1.00 0.76 H new ATOM 287 N LEU A 18 1.288 7.975 3.438 1.00 0.35 N ATOM 288 CA LEU A 18 0.196 7.209 2.854 1.00 0.35 C ATOM 289 C LEU A 18 0.737 6.116 1.947 1.00 0.37 C ATOM 290 O LEU A 18 0.308 4.964 2.026 1.00 0.39 O ATOM 291 CB LEU A 18 -0.718 8.129 2.055 1.00 0.44 C ATOM 292 CG LEU A 18 -2.036 7.508 1.608 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.089 8.583 1.441 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.857 6.731 0.317 1.00 0.85 C ATOM 0 H LEU A 18 1.276 8.968 3.207 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.372 6.748 3.662 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.936 9.010 2.658 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.179 8.472 1.172 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.367 6.810 2.377 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.026 8.128 1.121 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.240 9.095 2.391 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.760 9.301 0.690 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.811 6.297 0.018 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.503 7.402 -0.465 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.128 5.935 0.470 1.00 0.85 H new ATOM 306 N THR A 19 1.687 6.485 1.089 1.00 0.42 N ATOM 307 CA THR A 19 2.292 5.530 0.173 1.00 0.50 C ATOM 308 C THR A 19 3.001 4.422 0.952 1.00 0.55 C ATOM 309 O THR A 19 3.039 3.273 0.508 1.00 0.62 O ATOM 310 CB THR A 19 3.273 6.232 -0.774 1.00 0.59 C ATOM 311 OG1 THR A 19 2.623 7.263 -1.495 1.00 0.59 O ATOM 312 CG2 THR A 19 3.908 5.298 -1.785 1.00 0.73 C ATOM 0 H THR A 19 2.050 7.435 1.012 1.00 0.42 H new ATOM 0 HA THR A 19 1.500 5.082 -0.427 1.00 0.50 H new ATOM 0 HB THR A 19 4.057 6.631 -0.130 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.472 8.030 -0.904 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.590 5.861 -2.422 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.461 4.517 -1.262 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.130 4.843 -2.399 1.00 0.73 H new ATOM 320 N LEU A 20 3.536 4.769 2.131 1.00 0.54 N ATOM 321 CA LEU A 20 4.212 3.794 2.984 1.00 0.63 C ATOM 322 C LEU A 20 3.244 2.668 3.346 1.00 0.62 C ATOM 323 O LEU A 20 3.637 1.507 3.460 1.00 0.71 O ATOM 324 CB LEU A 20 4.745 4.469 4.252 1.00 0.64 C ATOM 325 CG LEU A 20 5.758 3.648 5.054 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.142 3.745 4.429 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.790 4.112 6.502 1.00 0.87 C ATOM 0 H LEU A 20 3.512 5.715 2.511 1.00 0.54 H new ATOM 0 HA LEU A 20 5.058 3.374 2.440 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.209 5.415 3.973 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.901 4.707 4.899 1.00 0.64 H new ATOM 0 HG LEU A 20 5.448 2.603 5.034 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.847 3.155 5.014 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.108 3.363 3.409 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.463 4.786 4.416 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.515 3.518 7.058 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.075 5.163 6.541 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.802 3.988 6.946 1.00 0.87 H new ATOM 339 N HIS A 21 1.970 3.031 3.504 1.00 0.53 N ATOM 340 CA HIS A 21 0.920 2.079 3.823 1.00 0.53 C ATOM 341 C HIS A 21 0.678 1.131 2.662 1.00 0.54 C ATOM 342 O HIS A 21 0.594 -0.074 2.841 1.00 0.60 O ATOM 343 CB HIS A 21 -0.380 2.840 4.157 1.00 0.47 C ATOM 344 CG HIS A 21 -1.516 2.621 3.193 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.250 3.638 2.631 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.056 1.470 2.713 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.196 3.086 1.862 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.118 1.775 1.878 1.00 0.47 N ATOM 0 H HIS A 21 1.644 3.993 3.413 1.00 0.53 H new ATOM 0 HA HIS A 21 1.234 1.490 4.685 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.709 2.546 5.154 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.158 3.906 4.196 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.100 4.637 2.775 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.711 0.473 2.946 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.929 3.646 1.301 1.00 0.88 H new ATOM 356 N ILE A 22 0.528 1.703 1.478 1.00 0.51 N ATOM 357 CA ILE A 22 0.245 0.928 0.271 1.00 0.54 C ATOM 358 C ILE A 22 1.357 -0.077 -0.061 1.00 0.63 C ATOM 359 O ILE A 22 1.182 -0.928 -0.934 1.00 0.70 O ATOM 360 CB ILE A 22 -0.030 1.848 -0.940 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.922 3.024 -0.525 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.705 1.074 -2.062 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.597 4.311 -1.236 1.00 0.51 C ATOM 0 H ILE A 22 0.597 2.709 1.322 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.657 0.354 0.483 1.00 0.54 H new ATOM 0 HB ILE A 22 0.927 2.229 -1.297 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.963 2.765 -0.719 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.827 3.179 0.550 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.889 1.741 -2.904 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.058 0.257 -2.381 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.652 0.669 -1.706 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.269 5.097 -0.891 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.433 4.595 -1.022 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.720 4.174 -2.310 1.00 0.51 H new ATOM 375 N LEU A 23 2.486 -0.001 0.651 1.00 0.65 N ATOM 376 CA LEU A 23 3.588 -0.931 0.431 1.00 0.75 C ATOM 377 C LEU A 23 3.157 -2.370 0.730 1.00 0.79 C ATOM 378 O LEU A 23 3.604 -3.301 0.060 1.00 0.86 O ATOM 379 CB LEU A 23 4.795 -0.554 1.294 1.00 0.84 C ATOM 380 CG LEU A 23 6.036 -0.102 0.520 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.806 1.263 -0.115 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.253 -0.070 1.435 1.00 1.27 C ATOM 0 H LEU A 23 2.656 0.692 1.380 1.00 0.65 H new ATOM 0 HA LEU A 23 3.875 -0.867 -0.619 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.500 0.245 1.974 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.063 -1.413 1.909 1.00 0.84 H new ATOM 0 HG LEU A 23 6.224 -0.821 -0.277 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.700 1.566 -0.660 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.963 1.207 -0.803 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.591 1.995 0.664 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.126 0.253 0.868 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.074 0.626 2.254 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.431 -1.067 1.838 1.00 1.27 H new ATOM 394 N LEU A 24 2.278 -2.552 1.731 1.00 0.77 N ATOM 395 CA LEU A 24 1.799 -3.899 2.084 1.00 0.85 C ATOM 396 C LEU A 24 0.972 -4.512 0.949 1.00 0.79 C ATOM 397 O LEU A 24 0.986 -5.730 0.757 1.00 0.83 O ATOM 398 CB LEU A 24 0.976 -3.928 3.385 1.00 0.91 C ATOM 399 CG LEU A 24 0.292 -2.630 3.812 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.916 -2.328 2.930 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.120 -2.724 5.270 1.00 1.80 C ATOM 0 H LEU A 24 1.891 -1.799 2.300 1.00 0.77 H new ATOM 0 HA LEU A 24 2.698 -4.494 2.247 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.209 -4.695 3.281 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.635 -4.244 4.194 1.00 0.91 H new ATOM 0 HG LEU A 24 1.000 -1.810 3.694 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.382 -1.399 3.257 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.594 -2.227 1.894 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.636 -3.143 3.008 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.607 -1.797 5.571 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.812 -3.556 5.400 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.763 -2.887 5.888 1.00 1.80 H new