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 151:sc= -3.2! USER MOD Set 1.2: A 8 CYS SG : rot -59:sc= -4.54! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.53! C(o=-16!,f=-20!) 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= -0.0532 USER MOD Single : A 17 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=0) USER MOD Single : A 19 THR OG1 : rot 79:sc= 0.943 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.131 9.198 -0.776 1.00 0.50 N ATOM 65 CA ALA A 4 -6.935 7.984 -0.685 1.00 0.42 C ATOM 66 C ALA A 4 -6.319 6.854 -1.507 1.00 0.41 C ATOM 67 O ALA A 4 -5.772 7.089 -2.586 1.00 0.55 O ATOM 68 CB ALA A 4 -8.360 8.260 -1.143 1.00 0.49 C ATOM 0 HA ALA A 4 -6.956 7.668 0.358 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.949 7.346 -1.070 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.803 9.029 -0.510 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.350 8.603 -2.177 1.00 0.49 H new ATOM 74 N CYS A 5 -6.412 5.630 -0.990 1.00 0.36 N ATOM 75 CA CYS A 5 -5.861 4.462 -1.676 1.00 0.37 C ATOM 76 C CYS A 5 -6.801 3.976 -2.779 1.00 0.45 C ATOM 77 O CYS A 5 -8.014 3.900 -2.582 1.00 0.50 O ATOM 78 CB CYS A 5 -5.609 3.328 -0.679 1.00 0.38 C ATOM 79 SG CYS A 5 -4.359 2.137 -1.213 1.00 0.40 S ATOM 0 H CYS A 5 -6.863 5.421 -0.099 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.916 4.759 -2.131 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.301 3.759 0.274 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.546 2.800 -0.502 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.780 1.619 -0.171 1.00 0.40 H new ATOM 85 N PRO A 6 -6.247 3.629 -3.957 1.00 0.49 N ATOM 86 CA PRO A 6 -7.043 3.135 -5.088 1.00 0.59 C ATOM 87 C PRO A 6 -7.540 1.701 -4.874 1.00 0.60 C ATOM 88 O PRO A 6 -8.484 1.261 -5.532 1.00 0.67 O ATOM 89 CB PRO A 6 -6.060 3.193 -6.258 1.00 0.63 C ATOM 90 CG PRO A 6 -4.717 3.037 -5.633 1.00 0.56 C ATOM 91 CD PRO A 6 -4.806 3.682 -4.277 1.00 0.48 C ATOM 0 HA PRO A 6 -7.947 3.725 -5.240 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.256 2.399 -6.979 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.139 4.138 -6.795 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.448 1.984 -5.546 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.947 3.513 -6.241 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.212 3.144 -3.538 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.438 4.708 -4.297 1.00 0.48 H new ATOM 99 N GLU A 7 -6.894 0.975 -3.954 1.00 0.56 N ATOM 100 CA GLU A 7 -7.262 -0.407 -3.655 1.00 0.62 C ATOM 101 C GLU A 7 -8.128 -0.494 -2.398 1.00 0.64 C ATOM 102 O GLU A 7 -9.151 -1.181 -2.391 1.00 0.74 O ATOM 103 CB GLU A 7 -6.001 -1.259 -3.476 1.00 0.64 C ATOM 104 CG GLU A 7 -6.273 -2.756 -3.419 1.00 1.05 C ATOM 105 CD GLU A 7 -6.934 -3.280 -4.680 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.207 -3.581 -5.651 1.00 2.44 O ATOM 107 OE2 GLU A 7 -8.178 -3.391 -4.696 1.00 1.92 O ATOM 0 H GLU A 7 -6.111 1.327 -3.403 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.843 -0.788 -4.495 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.316 -1.055 -4.299 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.496 -0.956 -2.559 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.334 -3.286 -3.259 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.911 -2.973 -2.562 1.00 1.05 H new ATOM 114 N CYS A 8 -7.708 0.196 -1.335 1.00 0.56 N ATOM 115 CA CYS A 8 -8.443 0.185 -0.070 1.00 0.60 C ATOM 116 C CYS A 8 -8.973 1.574 0.286 1.00 0.55 C ATOM 117 O CYS A 8 -8.628 2.569 -0.350 1.00 0.52 O ATOM 118 CB CYS A 8 -7.549 -0.337 1.054 1.00 0.62 C ATOM 119 SG CYS A 8 -6.260 0.819 1.569 1.00 0.51 S ATOM 0 H CYS A 8 -6.864 0.768 -1.326 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.299 -0.479 -0.190 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.171 -0.578 1.916 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.080 -1.266 0.729 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.500 1.102 0.553 1.00 0.51 H new ATOM 125 N PRO A 9 -9.839 1.647 1.309 1.00 0.60 N ATOM 126 CA PRO A 9 -10.446 2.894 1.763 1.00 0.60 C ATOM 127 C PRO A 9 -9.668 3.584 2.895 1.00 0.53 C ATOM 128 O PRO A 9 -10.264 4.031 3.878 1.00 0.61 O ATOM 129 CB PRO A 9 -11.805 2.405 2.258 1.00 0.71 C ATOM 130 CG PRO A 9 -11.536 1.043 2.819 1.00 0.74 C ATOM 131 CD PRO A 9 -10.320 0.501 2.099 1.00 0.69 C ATOM 0 HA PRO A 9 -10.479 3.652 0.980 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.214 3.072 3.017 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.531 2.363 1.446 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.356 1.097 3.893 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.395 0.389 2.672 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.562 0.153 2.801 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.577 -0.345 1.461 1.00 0.69 H new ATOM 139 N LYS A 10 -8.341 3.686 2.755 1.00 0.45 N ATOM 140 CA LYS A 10 -7.520 4.337 3.774 1.00 0.40 C ATOM 141 C LYS A 10 -7.353 5.826 3.469 1.00 0.36 C ATOM 142 O LYS A 10 -7.459 6.255 2.317 1.00 0.45 O ATOM 143 CB LYS A 10 -6.146 3.663 3.898 1.00 0.42 C ATOM 144 CG LYS A 10 -6.216 2.177 4.217 1.00 0.59 C ATOM 145 CD LYS A 10 -6.228 1.926 5.718 1.00 0.95 C ATOM 146 CE LYS A 10 -4.839 2.077 6.321 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.808 1.672 7.754 1.00 2.02 N ATOM 0 H LYS A 10 -7.820 3.329 1.954 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.037 4.232 4.728 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.600 3.799 2.965 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.574 4.166 4.678 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.113 1.750 3.769 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.363 1.668 3.769 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.912 2.625 6.199 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.605 0.923 5.917 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.131 1.470 5.757 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.514 3.114 6.230 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.844 1.790 8.127 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.465 2.268 8.297 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -5.093 0.675 7.839 1.00 2.02 H new ATOM 161 N ARG A 11 -7.096 6.605 4.515 1.00 0.35 N ATOM 162 CA ARG A 11 -6.914 8.054 4.392 1.00 0.36 C ATOM 163 C ARG A 11 -5.824 8.534 5.347 1.00 0.40 C ATOM 164 O ARG A 11 -5.826 8.181 6.527 1.00 0.48 O ATOM 165 CB ARG A 11 -8.225 8.806 4.672 1.00 0.44 C ATOM 166 CG ARG A 11 -9.322 7.956 5.301 1.00 0.53 C ATOM 167 CD ARG A 11 -9.014 7.618 6.753 1.00 1.11 C ATOM 168 NE ARG A 11 -9.341 8.718 7.660 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.571 8.974 8.116 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.604 8.223 7.736 1.00 2.70 N ATOM 171 NH2 ARG A 11 -10.770 9.986 8.953 1.00 2.89 N ATOM 0 H ARG A 11 -7.008 6.255 5.469 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.611 8.267 3.367 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.012 9.647 5.332 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.597 9.221 3.736 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.271 8.489 5.246 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.440 7.035 4.731 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.576 6.731 7.044 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -7.957 7.372 6.850 1.00 1.11 H new ATOM 0 HE ARG A 11 -8.582 9.328 7.964 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.460 7.445 7.092 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.539 8.426 8.089 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -9.985 10.567 9.247 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.708 10.182 9.302 1.00 2.89 H new ATOM 185 N PHE A 12 -4.874 9.312 4.824 1.00 0.44 N ATOM 186 CA PHE A 12 -3.761 9.800 5.634 1.00 0.53 C ATOM 187 C PHE A 12 -3.587 11.309 5.493 1.00 0.62 C ATOM 188 O PHE A 12 -3.989 11.900 4.491 1.00 0.66 O ATOM 189 CB PHE A 12 -2.473 9.084 5.225 1.00 0.56 C ATOM 190 CG PHE A 12 -2.583 7.579 5.217 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.535 6.950 4.434 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.731 6.793 5.978 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.642 5.582 4.405 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.836 5.413 5.954 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.796 4.809 5.163 1.00 0.47 C ATOM 0 H PHE A 12 -4.854 9.615 3.850 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.983 9.586 6.680 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.182 9.422 4.230 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.675 9.376 5.907 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.206 7.547 3.834 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.979 7.262 6.595 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.392 5.113 3.786 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.169 4.809 6.552 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.881 3.733 5.141 1.00 0.47 H new ATOM 205 N MET A 13 -2.976 11.923 6.505 1.00 0.69 N ATOM 206 CA MET A 13 -2.734 13.365 6.500 1.00 0.79 C ATOM 207 C MET A 13 -1.525 13.709 5.628 1.00 0.70 C ATOM 208 O MET A 13 -1.464 14.792 5.042 1.00 0.76 O ATOM 209 CB MET A 13 -2.512 13.874 7.929 1.00 0.91 C ATOM 210 CG MET A 13 -3.763 13.833 8.793 1.00 1.48 C ATOM 211 SD MET A 13 -3.752 12.467 9.969 1.00 1.96 S ATOM 212 CE MET A 13 -4.689 13.175 11.322 1.00 3.12 C ATOM 0 H MET A 13 -2.639 11.444 7.340 1.00 0.69 H new ATOM 0 HA MET A 13 -3.613 13.856 6.082 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.734 13.274 8.402 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.143 14.899 7.887 1.00 0.91 H new ATOM 0 HG2 MET A 13 -3.856 14.774 9.336 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.640 13.748 8.151 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.769 12.447 12.129 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.182 14.068 11.687 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.687 13.441 10.973 1.00 3.12 H new ATOM 222 N ARG A 14 -0.569 12.780 5.544 1.00 0.58 N ATOM 223 CA ARG A 14 0.636 12.978 4.743 1.00 0.52 C ATOM 224 C ARG A 14 0.517 12.262 3.397 1.00 0.48 C ATOM 225 O ARG A 14 -0.307 11.360 3.231 1.00 0.48 O ATOM 226 CB ARG A 14 1.864 12.463 5.500 1.00 0.51 C ATOM 227 CG ARG A 14 2.298 13.362 6.650 1.00 0.65 C ATOM 228 CD ARG A 14 1.432 13.152 7.886 1.00 1.57 C ATOM 229 NE ARG A 14 2.231 13.084 9.109 1.00 2.36 N ATOM 230 CZ ARG A 14 2.750 14.150 9.727 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.534 15.378 9.258 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.484 13.987 10.822 1.00 4.38 N ATOM 0 H ARG A 14 -0.609 11.881 6.024 1.00 0.58 H new ATOM 0 HA ARG A 14 0.751 14.046 4.558 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.648 11.468 5.890 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.693 12.358 4.800 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.340 13.160 6.897 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.241 14.405 6.338 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.713 13.967 7.968 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.859 12.231 7.775 1.00 1.57 H new ATOM 0 HE ARG A 14 2.403 12.165 9.516 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.968 15.512 8.420 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.934 16.185 9.737 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.651 13.050 11.190 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.881 14.799 11.295 1.00 4.38 H new ATOM 246 N SER A 15 1.348 12.672 2.438 1.00 0.50 N ATOM 247 CA SER A 15 1.341 12.072 1.107 1.00 0.55 C ATOM 248 C SER A 15 2.298 10.884 1.031 1.00 0.51 C ATOM 249 O SER A 15 1.945 9.828 0.505 1.00 0.54 O ATOM 250 CB SER A 15 1.687 13.117 0.047 1.00 0.66 C ATOM 251 OG SER A 15 3.014 12.973 -0.433 1.00 0.69 O ATOM 0 H SER A 15 2.034 13.417 2.560 1.00 0.50 H new ATOM 0 HA SER A 15 0.335 11.700 0.910 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.990 13.032 -0.786 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.561 14.115 0.468 1.00 0.66 H new ATOM 0 HG SER A 15 3.193 13.659 -1.110 1.00 0.69 H new ATOM 257 N ASP A 16 3.510 11.060 1.566 1.00 0.49 N ATOM 258 CA ASP A 16 4.513 9.998 1.562 1.00 0.53 C ATOM 259 C ASP A 16 4.126 8.873 2.519 1.00 0.48 C ATOM 260 O ASP A 16 4.364 7.700 2.231 1.00 0.52 O ATOM 261 CB ASP A 16 5.887 10.554 1.939 1.00 0.59 C ATOM 262 CG ASP A 16 7.014 9.866 1.193 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.432 8.771 1.626 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.477 10.421 0.174 1.00 1.27 O ATOM 0 H ASP A 16 3.817 11.927 2.006 1.00 0.49 H new ATOM 0 HA ASP A 16 4.561 9.590 0.552 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.914 11.623 1.727 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.041 10.438 3.012 1.00 0.59 H new ATOM 269 N HIS A 17 3.523 9.237 3.655 1.00 0.44 N ATOM 270 CA HIS A 17 3.099 8.254 4.648 1.00 0.44 C ATOM 271 C HIS A 17 2.038 7.323 4.069 1.00 0.38 C ATOM 272 O HIS A 17 2.168 6.101 4.152 1.00 0.42 O ATOM 273 CB HIS A 17 2.547 8.947 5.892 1.00 0.48 C ATOM 274 CG HIS A 17 3.603 9.491 6.805 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.314 10.090 8.014 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.952 9.527 6.684 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.439 10.472 8.592 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.445 10.142 7.806 1.00 0.76 N ATOM 0 H HIS A 17 3.319 10.204 3.906 1.00 0.44 H new ATOM 0 HA HIS A 17 3.973 7.665 4.927 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.894 9.763 5.581 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.931 8.239 6.447 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.531 9.143 5.857 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.521 10.970 9.547 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.431 10.316 8.001 1.00 0.76 H new ATOM 287 N LEU A 18 0.996 7.908 3.473 1.00 0.35 N ATOM 288 CA LEU A 18 -0.076 7.127 2.866 1.00 0.35 C ATOM 289 C LEU A 18 0.487 6.185 1.814 1.00 0.37 C ATOM 290 O LEU A 18 0.135 5.007 1.770 1.00 0.39 O ATOM 291 CB LEU A 18 -1.114 8.043 2.228 1.00 0.44 C ATOM 292 CG LEU A 18 -2.382 7.343 1.735 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.563 8.293 1.758 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.181 6.786 0.342 1.00 0.85 C ATOM 0 H LEU A 18 0.875 8.918 3.400 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.556 6.543 3.651 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.397 8.806 2.953 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.652 8.559 1.386 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.593 6.514 2.410 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.454 7.775 1.404 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.728 8.643 2.777 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.357 9.145 1.110 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.095 6.293 0.012 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.939 7.598 -0.343 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.364 6.065 0.353 1.00 0.85 H new ATOM 306 N THR A 19 1.371 6.713 0.967 1.00 0.42 N ATOM 307 CA THR A 19 1.987 5.914 -0.078 1.00 0.50 C ATOM 308 C THR A 19 2.823 4.791 0.535 1.00 0.55 C ATOM 309 O THR A 19 2.881 3.688 -0.014 1.00 0.62 O ATOM 310 CB THR A 19 2.852 6.786 -0.996 1.00 0.59 C ATOM 311 OG1 THR A 19 2.095 7.859 -1.530 1.00 0.59 O ATOM 312 CG2 THR A 19 3.452 6.026 -2.162 1.00 0.73 C ATOM 0 H THR A 19 1.672 7.687 0.988 1.00 0.42 H new ATOM 0 HA THR A 19 1.194 5.471 -0.680 1.00 0.50 H new ATOM 0 HB THR A 19 3.663 7.148 -0.364 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.014 8.568 -0.858 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.051 6.705 -2.769 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.084 5.222 -1.785 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.653 5.604 -2.771 1.00 0.73 H new ATOM 320 N LEU A 20 3.443 5.068 1.689 1.00 0.54 N ATOM 321 CA LEU A 20 4.246 4.064 2.387 1.00 0.63 C ATOM 322 C LEU A 20 3.355 2.895 2.804 1.00 0.62 C ATOM 323 O LEU A 20 3.788 1.743 2.816 1.00 0.71 O ATOM 324 CB LEU A 20 4.928 4.677 3.615 1.00 0.64 C ATOM 325 CG LEU A 20 6.173 3.933 4.108 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.324 4.099 3.126 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.575 4.427 5.490 1.00 0.87 C ATOM 0 H LEU A 20 3.403 5.975 2.155 1.00 0.54 H new ATOM 0 HA LEU A 20 5.022 3.701 1.713 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.207 5.704 3.381 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.204 4.721 4.429 1.00 0.64 H new ATOM 0 HG LEU A 20 5.933 2.872 4.176 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.198 3.563 3.496 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.035 3.696 2.155 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.564 5.157 3.023 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.461 3.888 5.825 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.794 5.494 5.446 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.758 4.253 6.190 1.00 0.87 H new ATOM 339 N HIS A 21 2.099 3.212 3.127 1.00 0.53 N ATOM 340 CA HIS A 21 1.114 2.220 3.524 1.00 0.53 C ATOM 341 C HIS A 21 0.832 1.247 2.392 1.00 0.54 C ATOM 342 O HIS A 21 0.756 0.044 2.598 1.00 0.60 O ATOM 343 CB HIS A 21 -0.192 2.933 3.933 1.00 0.47 C ATOM 344 CG HIS A 21 -1.389 2.638 3.065 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.242 3.602 2.582 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.881 1.455 2.613 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.205 2.987 1.886 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.029 1.685 1.874 1.00 0.47 N ATOM 0 H HIS A 21 1.742 4.167 3.119 1.00 0.53 H new ATOM 0 HA HIS A 21 1.511 1.655 4.368 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.432 2.655 4.959 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.016 4.009 3.927 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.156 4.608 2.728 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.444 0.485 2.801 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.022 3.496 1.397 1.00 0.88 H new ATOM 356 N ILE A 22 0.631 1.796 1.208 1.00 0.51 N ATOM 357 CA ILE A 22 0.296 1.001 0.028 1.00 0.54 C ATOM 358 C ILE A 22 1.413 0.028 -0.385 1.00 0.63 C ATOM 359 O ILE A 22 1.247 -0.738 -1.336 1.00 0.70 O ATOM 360 CB ILE A 22 -0.109 1.904 -1.162 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.983 3.069 -0.679 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.872 1.101 -2.206 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.730 4.363 -1.405 1.00 0.51 C ATOM 0 H ILE A 22 0.693 2.799 1.032 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.561 0.390 0.312 1.00 0.54 H new ATOM 0 HB ILE A 22 0.802 2.300 -1.610 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.032 2.797 -0.797 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.811 3.222 0.386 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.149 1.752 -3.035 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.242 0.292 -2.575 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.773 0.683 -1.757 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.386 5.138 -1.007 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.309 4.661 -1.266 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.930 4.229 -2.468 1.00 0.51 H new ATOM 375 N LEU A 23 2.535 0.026 0.345 1.00 0.65 N ATOM 376 CA LEU A 23 3.630 -0.892 0.051 1.00 0.75 C ATOM 377 C LEU A 23 3.256 -2.322 0.458 1.00 0.79 C ATOM 378 O LEU A 23 3.685 -3.284 -0.181 1.00 0.86 O ATOM 379 CB LEU A 23 4.911 -0.459 0.772 1.00 0.84 C ATOM 380 CG LEU A 23 5.875 0.388 -0.064 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.252 1.734 -0.403 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.192 0.580 0.674 1.00 1.27 C ATOM 0 H LEU A 23 2.703 0.647 1.137 1.00 0.65 H new ATOM 0 HA LEU A 23 3.812 -0.868 -1.023 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.635 0.106 1.662 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.437 -1.351 1.111 1.00 0.84 H new ATOM 0 HG LEU A 23 6.075 -0.140 -0.996 1.00 0.96 H new ATOM 0 HD11 LEU A 23 5.953 2.320 -0.997 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.336 1.578 -0.973 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.020 2.270 0.517 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.865 1.184 0.066 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.008 1.085 1.622 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.648 -0.392 0.864 1.00 1.27 H new ATOM 394 N LEU A 24 2.446 -2.456 1.523 1.00 0.77 N ATOM 395 CA LEU A 24 2.017 -3.783 1.994 1.00 0.85 C ATOM 396 C LEU A 24 1.020 -4.436 1.032 1.00 0.79 C ATOM 397 O LEU A 24 0.890 -5.662 1.011 1.00 0.83 O ATOM 398 CB LEU A 24 1.405 -3.739 3.406 1.00 0.91 C ATOM 399 CG LEU A 24 0.716 -2.441 3.828 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.614 -2.262 3.104 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.513 -2.440 5.333 1.00 1.80 C ATOM 0 H LEU A 24 2.080 -1.674 2.066 1.00 0.77 H new ATOM 0 HA LEU A 24 2.924 -4.386 2.031 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.679 -4.548 3.485 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.197 -3.950 4.124 1.00 0.91 H new ATOM 0 HG LEU A 24 1.354 -1.601 3.552 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.080 -1.330 3.425 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.441 -2.230 2.028 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.273 -3.098 3.341 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.022 -1.514 5.633 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.108 -3.289 5.617 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.480 -2.516 5.831 1.00 1.80 H new