USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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 149:sc= -1.67! USER MOD Set 1.2: A 8 CYS SG : rot -64:sc= -4.96! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0542) USER MOD Set 1.4: A 21 HIS : no HE2:sc= -10! C(o=-17!,f=-20!) 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= -0.0974 X(o=-0.097,f=-0.58) USER MOD Single : A 19 THR OG1 : rot 76:sc= 0.918 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.524 9.206 -0.585 1.00 0.50 N ATOM 65 CA ALA A 4 -7.255 7.948 -0.472 1.00 0.42 C ATOM 66 C ALA A 4 -6.657 6.888 -1.395 1.00 0.41 C ATOM 67 O ALA A 4 -6.340 7.171 -2.553 1.00 0.55 O ATOM 68 CB ALA A 4 -8.729 8.159 -0.788 1.00 0.49 C ATOM 0 HA ALA A 4 -7.167 7.594 0.555 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.260 7.211 -0.699 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.152 8.879 -0.087 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.832 8.539 -1.804 1.00 0.49 H new ATOM 74 N CYS A 5 -6.501 5.668 -0.878 1.00 0.36 N ATOM 75 CA CYS A 5 -5.936 4.568 -1.659 1.00 0.37 C ATOM 76 C CYS A 5 -6.886 4.140 -2.777 1.00 0.45 C ATOM 77 O CYS A 5 -8.092 4.013 -2.562 1.00 0.50 O ATOM 78 CB CYS A 5 -5.630 3.367 -0.760 1.00 0.38 C ATOM 79 SG CYS A 5 -4.371 2.249 -1.420 1.00 0.40 S ATOM 0 H CYS A 5 -6.758 5.418 0.077 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.009 4.926 -2.106 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.302 3.731 0.214 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.550 2.805 -0.598 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.715 1.706 -0.438 1.00 0.40 H new ATOM 85 N PRO A 6 -6.350 3.904 -3.990 1.00 0.49 N ATOM 86 CA PRO A 6 -7.156 3.476 -5.141 1.00 0.59 C ATOM 87 C PRO A 6 -7.644 2.029 -5.011 1.00 0.60 C ATOM 88 O PRO A 6 -8.610 1.635 -5.666 1.00 0.67 O ATOM 89 CB PRO A 6 -6.188 3.611 -6.318 1.00 0.63 C ATOM 90 CG PRO A 6 -4.835 3.447 -5.718 1.00 0.56 C ATOM 91 CD PRO A 6 -4.919 4.027 -4.333 1.00 0.48 C ATOM 0 HA PRO A 6 -8.064 4.070 -5.245 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.379 2.852 -7.076 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.290 4.581 -6.805 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.549 2.396 -5.683 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.080 3.963 -6.311 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.290 3.480 -3.631 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.590 5.066 -4.313 1.00 0.48 H new ATOM 99 N GLU A 7 -6.968 1.243 -4.166 1.00 0.56 N ATOM 100 CA GLU A 7 -7.330 -0.157 -3.956 1.00 0.62 C ATOM 101 C GLU A 7 -8.130 -0.341 -2.663 1.00 0.64 C ATOM 102 O GLU A 7 -9.171 -1.000 -2.665 1.00 0.74 O ATOM 103 CB GLU A 7 -6.071 -1.028 -3.920 1.00 0.64 C ATOM 104 CG GLU A 7 -6.356 -2.519 -4.010 1.00 1.05 C ATOM 105 CD GLU A 7 -5.973 -3.265 -2.746 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.674 -3.104 -1.725 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.972 -4.011 -2.778 1.00 2.44 O ATOM 0 H GLU A 7 -6.167 1.556 -3.617 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.960 -0.467 -4.790 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.418 -0.742 -4.745 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.527 -0.826 -2.997 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.417 -2.671 -4.209 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.810 -2.939 -4.855 1.00 1.05 H new ATOM 114 N CYS A 8 -7.638 0.235 -1.563 1.00 0.56 N ATOM 115 CA CYS A 8 -8.311 0.121 -0.269 1.00 0.60 C ATOM 116 C CYS A 8 -8.951 1.442 0.153 1.00 0.55 C ATOM 117 O CYS A 8 -8.744 2.479 -0.479 1.00 0.52 O ATOM 118 CB CYS A 8 -7.326 -0.342 0.805 1.00 0.62 C ATOM 119 SG CYS A 8 -6.191 0.945 1.369 1.00 0.51 S ATOM 0 H CYS A 8 -6.778 0.783 -1.544 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.104 -0.619 -0.378 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -7.888 -0.717 1.661 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.745 -1.178 0.414 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.427 1.312 0.384 1.00 0.51 H new ATOM 125 N PRO A 9 -9.752 1.410 1.232 1.00 0.60 N ATOM 126 CA PRO A 9 -10.443 2.585 1.754 1.00 0.60 C ATOM 127 C PRO A 9 -9.640 3.349 2.816 1.00 0.53 C ATOM 128 O PRO A 9 -10.213 3.862 3.780 1.00 0.61 O ATOM 129 CB PRO A 9 -11.696 1.961 2.367 1.00 0.71 C ATOM 130 CG PRO A 9 -11.255 0.618 2.858 1.00 0.74 C ATOM 131 CD PRO A 9 -10.060 0.209 2.025 1.00 0.69 C ATOM 0 HA PRO A 9 -10.628 3.334 0.984 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.084 2.572 3.182 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.494 1.870 1.630 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -10.991 0.662 3.915 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.060 -0.111 2.761 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.217 -0.083 2.652 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.292 -0.643 1.386 1.00 0.69 H new ATOM 139 N LYS A 10 -8.317 3.440 2.635 1.00 0.45 N ATOM 140 CA LYS A 10 -7.469 4.160 3.582 1.00 0.40 C ATOM 141 C LYS A 10 -7.339 5.625 3.182 1.00 0.36 C ATOM 142 O LYS A 10 -7.451 5.973 2.006 1.00 0.45 O ATOM 143 CB LYS A 10 -6.077 3.526 3.678 1.00 0.42 C ATOM 144 CG LYS A 10 -6.083 2.082 4.154 1.00 0.59 C ATOM 145 CD LYS A 10 -5.727 1.979 5.629 1.00 0.95 C ATOM 146 CE LYS A 10 -5.042 0.658 5.948 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.634 0.625 5.460 1.00 2.02 N ATOM 0 H LYS A 10 -7.817 3.027 1.848 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.946 4.097 4.560 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.600 3.572 2.699 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.466 4.119 4.358 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.068 1.646 3.985 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.373 1.501 3.566 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.072 2.805 5.904 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.631 2.075 6.230 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.056 0.494 7.025 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.602 -0.159 5.494 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.144 -0.196 5.869 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.628 0.551 4.423 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.146 1.497 5.748 1.00 2.02 H new ATOM 161 N ARG A 11 -7.095 6.472 4.174 1.00 0.35 N ATOM 162 CA ARG A 11 -6.940 7.906 3.956 1.00 0.36 C ATOM 163 C ARG A 11 -5.834 8.456 4.846 1.00 0.40 C ATOM 164 O ARG A 11 -5.698 8.052 6.004 1.00 0.48 O ATOM 165 CB ARG A 11 -8.243 8.643 4.244 1.00 0.44 C ATOM 166 CG ARG A 11 -9.378 8.290 3.295 1.00 0.53 C ATOM 167 CD ARG A 11 -10.232 7.156 3.842 1.00 1.11 C ATOM 168 NE ARG A 11 -11.470 6.981 3.083 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.540 6.409 1.877 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.441 5.969 1.269 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.718 6.280 1.274 1.00 2.89 N ATOM 0 H ARG A 11 -6.999 6.187 5.149 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.674 8.063 2.911 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.555 8.422 5.265 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.060 9.716 4.192 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.001 9.169 3.129 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.968 8.003 2.327 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.660 6.229 3.819 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.473 7.356 4.886 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.337 7.318 3.502 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.533 6.067 1.723 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.507 5.534 0.349 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.565 6.617 1.732 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.775 5.844 0.354 1.00 2.89 H new ATOM 185 N PHE A 12 -5.032 9.359 4.293 1.00 0.44 N ATOM 186 CA PHE A 12 -3.914 9.941 5.033 1.00 0.53 C ATOM 187 C PHE A 12 -3.737 11.421 4.710 1.00 0.62 C ATOM 188 O PHE A 12 -3.955 11.852 3.575 1.00 0.66 O ATOM 189 CB PHE A 12 -2.618 9.191 4.714 1.00 0.56 C ATOM 190 CG PHE A 12 -2.730 7.689 4.793 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.582 7.002 3.944 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.980 6.966 5.706 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.686 5.633 4.000 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.081 5.586 5.767 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.938 4.922 4.911 1.00 0.47 C ATOM 0 H PHE A 12 -5.133 9.704 3.338 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.141 9.847 6.095 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.291 9.466 3.711 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.842 9.522 5.404 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.174 7.551 3.227 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.310 7.483 6.377 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.355 5.115 3.329 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.492 5.031 6.482 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.021 3.846 4.956 1.00 0.47 H new ATOM 205 N MET A 13 -3.321 12.191 5.714 1.00 0.69 N ATOM 206 CA MET A 13 -3.090 13.624 5.545 1.00 0.79 C ATOM 207 C MET A 13 -1.777 13.879 4.797 1.00 0.70 C ATOM 208 O MET A 13 -1.608 14.926 4.168 1.00 0.76 O ATOM 209 CB MET A 13 -3.063 14.325 6.906 1.00 0.91 C ATOM 210 CG MET A 13 -4.415 14.354 7.605 1.00 1.48 C ATOM 211 SD MET A 13 -4.919 16.021 8.074 1.00 1.96 S ATOM 212 CE MET A 13 -3.999 16.242 9.595 1.00 3.12 C ATOM 0 H MET A 13 -3.137 11.845 6.656 1.00 0.69 H new ATOM 0 HA MET A 13 -3.910 14.032 4.954 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.342 13.822 7.550 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.711 15.348 6.771 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.169 13.922 6.947 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.373 13.727 8.496 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.208 17.230 10.006 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.297 15.479 10.314 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.932 16.152 9.391 1.00 3.12 H new ATOM 222 N ARG A 14 -0.854 12.914 4.867 1.00 0.58 N ATOM 223 CA ARG A 14 0.440 13.027 4.197 1.00 0.52 C ATOM 224 C ARG A 14 0.439 12.248 2.883 1.00 0.48 C ATOM 225 O ARG A 14 -0.370 11.338 2.691 1.00 0.48 O ATOM 226 CB ARG A 14 1.556 12.504 5.107 1.00 0.51 C ATOM 227 CG ARG A 14 1.690 13.269 6.417 1.00 0.65 C ATOM 228 CD ARG A 14 2.110 12.354 7.556 1.00 1.57 C ATOM 229 NE ARG A 14 3.514 12.543 7.923 1.00 2.36 N ATOM 230 CZ ARG A 14 3.932 13.286 8.953 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.060 13.944 9.717 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.231 13.379 9.215 1.00 4.38 N ATOM 0 H ARG A 14 -0.983 12.044 5.384 1.00 0.58 H new ATOM 0 HA ARG A 14 0.619 14.080 3.979 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.369 11.453 5.328 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.503 12.553 4.570 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.424 14.067 6.300 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.740 13.743 6.661 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.480 12.544 8.425 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.948 11.316 7.266 1.00 1.57 H new ATOM 0 HE ARG A 14 4.221 12.077 7.355 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.061 13.884 9.519 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.392 14.507 10.500 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.906 12.885 8.631 1.00 4.38 H new ATOM 0 HH22 ARG A 14 5.554 13.945 10.000 1.00 4.38 H new ATOM 246 N SER A 15 1.351 12.612 1.982 1.00 0.50 N ATOM 247 CA SER A 15 1.459 11.950 0.685 1.00 0.55 C ATOM 248 C SER A 15 2.492 10.822 0.727 1.00 0.51 C ATOM 249 O SER A 15 2.232 9.717 0.247 1.00 0.54 O ATOM 250 CB SER A 15 1.807 12.967 -0.401 1.00 0.66 C ATOM 251 OG SER A 15 2.851 12.509 -1.248 1.00 0.69 O ATOM 0 H SER A 15 2.026 13.363 2.128 1.00 0.50 H new ATOM 0 HA SER A 15 0.493 11.505 0.446 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.920 13.175 -1.000 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.105 13.906 0.065 1.00 0.66 H new ATOM 0 HG SER A 15 3.041 13.188 -1.929 1.00 0.69 H new ATOM 257 N ASP A 16 3.663 11.111 1.300 1.00 0.49 N ATOM 258 CA ASP A 16 4.737 10.123 1.403 1.00 0.53 C ATOM 259 C ASP A 16 4.368 9.000 2.369 1.00 0.48 C ATOM 260 O ASP A 16 4.503 7.821 2.035 1.00 0.52 O ATOM 261 CB ASP A 16 6.039 10.790 1.851 1.00 0.59 C ATOM 262 CG ASP A 16 7.256 10.203 1.160 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.759 9.160 1.627 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.705 10.788 0.150 1.00 1.14 O ATOM 0 H ASP A 16 3.890 12.022 1.699 1.00 0.49 H new ATOM 0 HA ASP A 16 4.881 9.688 0.414 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.987 11.859 1.644 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.148 10.680 2.930 1.00 0.59 H new ATOM 269 N HIS A 17 3.896 9.367 3.563 1.00 0.44 N ATOM 270 CA HIS A 17 3.503 8.378 4.568 1.00 0.44 C ATOM 271 C HIS A 17 2.390 7.482 4.034 1.00 0.38 C ATOM 272 O HIS A 17 2.414 6.266 4.233 1.00 0.42 O ATOM 273 CB HIS A 17 3.045 9.061 5.855 1.00 0.48 C ATOM 274 CG HIS A 17 4.146 9.313 6.833 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.920 9.544 8.171 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.489 9.381 6.663 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.071 9.746 8.783 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.040 9.651 7.892 1.00 0.76 N ATOM 0 H HIS A 17 3.777 10.337 3.856 1.00 0.44 H new ATOM 0 HA HIS A 17 4.376 7.764 4.790 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.573 10.010 5.602 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.284 8.443 6.331 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.025 9.248 5.735 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.199 9.954 9.835 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.036 9.760 8.085 1.00 0.76 H new ATOM 287 N LEU A 18 1.421 8.090 3.345 1.00 0.35 N ATOM 288 CA LEU A 18 0.308 7.349 2.766 1.00 0.35 C ATOM 289 C LEU A 18 0.817 6.277 1.816 1.00 0.37 C ATOM 290 O LEU A 18 0.395 5.121 1.887 1.00 0.39 O ATOM 291 CB LEU A 18 -0.615 8.295 2.011 1.00 0.44 C ATOM 292 CG LEU A 18 -1.910 7.672 1.502 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.973 8.739 1.343 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.681 6.944 0.189 1.00 0.85 C ATOM 0 H LEU A 18 1.389 9.096 3.177 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.244 6.873 3.577 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.865 9.131 2.664 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.070 8.707 1.161 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.254 6.942 2.234 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.894 8.284 0.979 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.159 9.214 2.306 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.632 9.489 0.629 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.619 6.508 -0.154 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.314 7.648 -0.558 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.945 6.153 0.335 1.00 0.85 H new ATOM 306 N THR A 19 1.729 6.668 0.926 1.00 0.42 N ATOM 307 CA THR A 19 2.295 5.738 -0.035 1.00 0.50 C ATOM 308 C THR A 19 3.027 4.605 0.685 1.00 0.55 C ATOM 309 O THR A 19 3.022 3.464 0.219 1.00 0.62 O ATOM 310 CB THR A 19 3.244 6.460 -0.998 1.00 0.59 C ATOM 311 OG1 THR A 19 2.604 7.578 -1.591 1.00 0.59 O ATOM 312 CG2 THR A 19 3.750 5.577 -2.119 1.00 0.73 C ATOM 0 H THR A 19 2.087 7.620 0.855 1.00 0.42 H new ATOM 0 HA THR A 19 1.478 5.311 -0.617 1.00 0.50 H new ATOM 0 HB THR A 19 4.093 6.767 -0.387 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.554 8.309 -0.940 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.416 6.152 -2.762 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.293 4.730 -1.699 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.906 5.212 -2.704 1.00 0.73 H new ATOM 320 N LEU A 20 3.634 4.923 1.837 1.00 0.54 N ATOM 321 CA LEU A 20 4.340 3.922 2.632 1.00 0.63 C ATOM 322 C LEU A 20 3.377 2.806 3.038 1.00 0.62 C ATOM 323 O LEU A 20 3.758 1.636 3.097 1.00 0.71 O ATOM 324 CB LEU A 20 4.964 4.566 3.875 1.00 0.64 C ATOM 325 CG LEU A 20 6.047 3.732 4.565 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.427 4.303 4.277 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.797 3.668 6.065 1.00 0.87 C ATOM 0 H LEU A 20 3.648 5.863 2.233 1.00 0.54 H new ATOM 0 HA LEU A 20 5.141 3.496 2.028 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.393 5.527 3.591 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.172 4.772 4.595 1.00 0.64 H new ATOM 0 HG LEU A 20 6.006 2.718 4.166 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.183 3.697 4.776 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.607 4.295 3.202 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.481 5.327 4.646 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.577 3.071 6.539 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.810 4.676 6.479 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.826 3.211 6.253 1.00 0.87 H new ATOM 339 N HIS A 21 2.122 3.183 3.299 1.00 0.53 N ATOM 340 CA HIS A 21 1.083 2.237 3.677 1.00 0.53 C ATOM 341 C HIS A 21 0.844 1.222 2.572 1.00 0.54 C ATOM 342 O HIS A 21 0.819 0.021 2.814 1.00 0.60 O ATOM 343 CB HIS A 21 -0.232 2.997 3.975 1.00 0.47 C ATOM 344 CG HIS A 21 -1.369 2.728 3.012 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.127 3.712 2.425 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.879 1.554 2.552 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.054 3.117 1.661 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.944 1.810 1.705 1.00 0.47 N ATOM 0 H HIS A 21 1.804 4.151 3.253 1.00 0.53 H new ATOM 0 HA HIS A 21 1.412 1.705 4.570 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.561 2.738 4.981 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.022 4.067 3.973 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.006 4.717 2.549 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.510 0.572 2.808 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.797 3.646 1.083 1.00 0.88 H new ATOM 356 N ILE A 22 0.619 1.738 1.371 1.00 0.51 N ATOM 357 CA ILE A 22 0.306 0.917 0.201 1.00 0.54 C ATOM 358 C ILE A 22 1.321 -0.206 -0.044 1.00 0.63 C ATOM 359 O ILE A 22 1.032 -1.146 -0.785 1.00 0.70 O ATOM 360 CB ILE A 22 0.130 1.791 -1.063 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.750 3.008 -0.746 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.510 0.990 -2.187 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.390 4.239 -1.531 1.00 0.51 C ATOM 0 H ILE A 22 0.648 2.739 1.177 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.642 0.427 0.422 1.00 0.54 H new ATOM 0 HB ILE A 22 1.117 2.126 -1.382 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.791 2.753 -0.945 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.674 3.232 0.318 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.624 1.624 -3.066 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.124 0.138 -2.434 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.489 0.633 -1.867 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.056 5.056 -1.252 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.641 4.520 -1.314 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.494 4.034 -2.597 1.00 0.51 H new ATOM 375 N LEU A 23 2.488 -0.137 0.604 1.00 0.65 N ATOM 376 CA LEU A 23 3.492 -1.189 0.463 1.00 0.75 C ATOM 377 C LEU A 23 2.909 -2.545 0.882 1.00 0.79 C ATOM 378 O LEU A 23 3.299 -3.584 0.346 1.00 0.86 O ATOM 379 CB LEU A 23 4.734 -0.869 1.301 1.00 0.84 C ATOM 380 CG LEU A 23 5.858 -0.150 0.549 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.421 1.249 0.141 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.116 -0.091 1.404 1.00 1.27 C ATOM 0 H LEU A 23 2.756 0.628 1.224 1.00 0.65 H new ATOM 0 HA LEU A 23 3.785 -1.241 -0.585 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.433 -0.253 2.148 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.128 -1.800 1.708 1.00 0.84 H new ATOM 0 HG LEU A 23 6.083 -0.714 -0.356 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.233 1.743 -0.392 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.548 1.183 -0.509 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.168 1.825 1.031 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.905 0.423 0.855 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.904 0.450 2.326 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.441 -1.103 1.644 1.00 1.27 H new ATOM 394 N LEU A 24 1.964 -2.526 1.839 1.00 0.77 N ATOM 395 CA LEU A 24 1.323 -3.760 2.316 1.00 0.85 C ATOM 396 C LEU A 24 0.609 -4.498 1.182 1.00 0.79 C ATOM 397 O LEU A 24 0.618 -5.728 1.137 1.00 0.83 O ATOM 398 CB LEU A 24 0.320 -3.475 3.445 1.00 0.91 C ATOM 399 CG LEU A 24 -0.642 -2.303 3.209 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.004 -2.787 2.732 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.785 -1.486 4.483 1.00 1.80 C ATOM 0 H LEU A 24 1.631 -1.676 2.293 1.00 0.77 H new ATOM 0 HA LEU A 24 2.121 -4.394 2.703 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.270 -4.375 3.616 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.879 -3.282 4.361 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.223 -1.673 2.424 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.660 -1.931 2.575 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.889 -3.332 1.795 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.440 -3.445 3.484 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.469 -0.656 4.308 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.178 -2.119 5.279 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.190 -1.097 4.777 1.00 1.80 H new