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= -2.59! USER MOD Set 1.2: A 8 CYS SG : rot -58:sc= -4.58! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.5! C(o=-18!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.012 (180deg=-0.242) 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= -0.502 X(o=-0.5,f=-0.0099) USER MOD Single : A 19 THR OG1 : rot 81:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -5.881 9.187 -0.661 1.00 0.50 N ATOM 65 CA ALA A 4 -6.742 8.008 -0.590 1.00 0.42 C ATOM 66 C ALA A 4 -6.200 6.879 -1.465 1.00 0.41 C ATOM 67 O ALA A 4 -5.715 7.120 -2.572 1.00 0.55 O ATOM 68 CB ALA A 4 -8.163 8.366 -1.002 1.00 0.49 C ATOM 0 HA ALA A 4 -6.754 7.658 0.442 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.793 7.478 -0.944 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.554 9.132 -0.333 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.161 8.744 -2.024 1.00 0.49 H new ATOM 74 N CYS A 5 -6.284 5.645 -0.962 1.00 0.36 N ATOM 75 CA CYS A 5 -5.798 4.478 -1.701 1.00 0.37 C ATOM 76 C CYS A 5 -6.810 4.030 -2.754 1.00 0.45 C ATOM 77 O CYS A 5 -8.010 3.961 -2.485 1.00 0.50 O ATOM 78 CB CYS A 5 -5.516 3.316 -0.744 1.00 0.38 C ATOM 79 SG CYS A 5 -4.361 2.085 -1.393 1.00 0.40 S ATOM 0 H CYS A 5 -6.683 5.429 -0.049 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.875 4.769 -2.203 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.117 3.716 0.188 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.457 2.823 -0.502 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.682 1.568 -0.413 1.00 0.40 H new ATOM 85 N PRO A 6 -6.334 3.703 -3.971 1.00 0.49 N ATOM 86 CA PRO A 6 -7.202 3.241 -5.060 1.00 0.59 C ATOM 87 C PRO A 6 -7.645 1.784 -4.876 1.00 0.60 C ATOM 88 O PRO A 6 -8.586 1.330 -5.528 1.00 0.67 O ATOM 89 CB PRO A 6 -6.312 3.381 -6.294 1.00 0.63 C ATOM 90 CG PRO A 6 -4.925 3.191 -5.780 1.00 0.56 C ATOM 91 CD PRO A 6 -4.914 3.747 -4.379 1.00 0.48 C ATOM 0 HA PRO A 6 -8.130 3.810 -5.117 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.561 2.635 -7.049 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.432 4.359 -6.760 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.651 2.136 -5.782 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.202 3.710 -6.410 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.289 3.149 -3.716 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.522 4.764 -4.355 1.00 0.48 H new ATOM 99 N GLU A 7 -6.958 1.059 -3.985 1.00 0.56 N ATOM 100 CA GLU A 7 -7.272 -0.342 -3.714 1.00 0.62 C ATOM 101 C GLU A 7 -8.117 -0.482 -2.448 1.00 0.64 C ATOM 102 O GLU A 7 -9.117 -1.202 -2.438 1.00 0.74 O ATOM 103 CB GLU A 7 -5.979 -1.150 -3.567 1.00 0.64 C ATOM 104 CG GLU A 7 -5.961 -2.437 -4.378 1.00 1.05 C ATOM 105 CD GLU A 7 -4.661 -3.203 -4.222 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.656 -2.801 -4.844 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.649 -4.207 -3.478 1.00 1.92 O ATOM 0 H GLU A 7 -6.178 1.425 -3.439 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.848 -0.729 -4.555 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.137 -0.528 -3.872 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.832 -1.393 -2.515 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.792 -3.070 -4.067 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.116 -2.202 -5.431 1.00 1.05 H new ATOM 114 N CYS A 8 -7.704 0.203 -1.378 1.00 0.56 N ATOM 115 CA CYS A 8 -8.416 0.148 -0.103 1.00 0.60 C ATOM 116 C CYS A 8 -8.980 1.516 0.281 1.00 0.55 C ATOM 117 O CYS A 8 -8.677 2.527 -0.352 1.00 0.52 O ATOM 118 CB CYS A 8 -7.485 -0.363 0.994 1.00 0.62 C ATOM 119 SG CYS A 8 -6.177 0.794 1.446 1.00 0.51 S ATOM 0 H CYS A 8 -6.879 0.802 -1.372 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.254 -0.540 -0.215 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.076 -0.591 1.881 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.031 -1.298 0.665 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.466 1.078 0.395 1.00 0.51 H new ATOM 125 N PRO A 9 -9.828 1.556 1.324 1.00 0.60 N ATOM 126 CA PRO A 9 -10.459 2.787 1.794 1.00 0.60 C ATOM 127 C PRO A 9 -9.649 3.530 2.868 1.00 0.53 C ATOM 128 O PRO A 9 -10.222 4.047 3.831 1.00 0.61 O ATOM 129 CB PRO A 9 -11.772 2.263 2.372 1.00 0.71 C ATOM 130 CG PRO A 9 -11.448 0.902 2.900 1.00 0.74 C ATOM 131 CD PRO A 9 -10.258 0.392 2.117 1.00 0.69 C ATOM 0 HA PRO A 9 -10.563 3.526 0.999 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.143 2.915 3.163 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.548 2.215 1.608 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.218 0.947 3.965 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.300 0.232 2.786 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.464 0.044 2.778 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.531 -0.448 1.478 1.00 0.69 H new ATOM 139 N LYS A 10 -8.324 3.601 2.698 1.00 0.45 N ATOM 140 CA LYS A 10 -7.476 4.303 3.658 1.00 0.40 C ATOM 141 C LYS A 10 -7.328 5.773 3.269 1.00 0.36 C ATOM 142 O LYS A 10 -7.456 6.134 2.097 1.00 0.45 O ATOM 143 CB LYS A 10 -6.096 3.643 3.770 1.00 0.42 C ATOM 144 CG LYS A 10 -6.151 2.161 4.107 1.00 0.59 C ATOM 145 CD LYS A 10 -6.359 1.932 5.597 1.00 0.95 C ATOM 146 CE LYS A 10 -7.466 0.920 5.859 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.805 1.437 5.455 1.00 2.02 N ATOM 0 H LYS A 10 -7.823 3.185 1.913 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.960 4.243 4.633 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.564 3.772 2.828 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.518 4.159 4.536 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.961 1.690 3.550 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.225 1.681 3.790 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.430 1.580 6.045 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.607 2.877 6.080 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.253 0.001 5.313 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.481 0.665 6.919 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.548 0.873 5.914 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.896 2.431 5.746 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.906 1.368 4.422 1.00 2.02 H new ATOM 161 N ARG A 11 -7.065 6.613 4.264 1.00 0.35 N ATOM 162 CA ARG A 11 -6.906 8.052 4.049 1.00 0.36 C ATOM 163 C ARG A 11 -5.861 8.624 5.002 1.00 0.40 C ATOM 164 O ARG A 11 -5.907 8.371 6.207 1.00 0.48 O ATOM 165 CB ARG A 11 -8.243 8.780 4.235 1.00 0.44 C ATOM 166 CG ARG A 11 -9.139 8.165 5.304 1.00 0.53 C ATOM 167 CD ARG A 11 -10.170 7.222 4.700 1.00 1.11 C ATOM 168 NE ARG A 11 -11.097 7.916 3.806 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.174 8.592 4.218 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.475 8.666 5.512 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.954 9.197 3.330 1.00 2.89 N ATOM 0 H ARG A 11 -6.956 6.322 5.236 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.567 8.205 3.024 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.046 9.820 4.495 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.778 8.785 3.285 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.527 7.622 6.024 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.648 8.958 5.852 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.659 6.433 4.149 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.732 6.740 5.500 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.909 7.882 2.804 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.881 8.204 6.201 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.299 9.185 5.815 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.731 9.145 2.336 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.776 9.713 3.642 1.00 2.89 H new ATOM 185 N PHE A 12 -4.903 9.372 4.453 1.00 0.44 N ATOM 186 CA PHE A 12 -3.829 9.949 5.258 1.00 0.53 C ATOM 187 C PHE A 12 -3.630 11.428 4.940 1.00 0.62 C ATOM 188 O PHE A 12 -3.758 11.849 3.789 1.00 0.66 O ATOM 189 CB PHE A 12 -2.522 9.187 5.018 1.00 0.56 C ATOM 190 CG PHE A 12 -2.660 7.684 5.081 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.535 7.025 4.235 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.911 6.931 5.973 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.666 5.658 4.272 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.040 5.553 6.016 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.922 4.918 5.159 1.00 0.47 C ATOM 0 H PHE A 12 -4.850 9.591 3.458 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.113 9.861 6.307 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.128 9.464 4.040 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.788 9.504 5.759 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.125 7.596 3.533 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.220 7.424 6.641 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.355 5.164 3.603 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.454 4.976 6.716 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.025 3.843 5.187 1.00 0.47 H new ATOM 205 N MET A 13 -3.303 12.207 5.971 1.00 0.69 N ATOM 206 CA MET A 13 -3.071 13.643 5.814 1.00 0.79 C ATOM 207 C MET A 13 -1.845 13.907 4.938 1.00 0.70 C ATOM 208 O MET A 13 -1.778 14.921 4.242 1.00 0.76 O ATOM 209 CB MET A 13 -2.893 14.312 7.182 1.00 0.91 C ATOM 210 CG MET A 13 -4.181 14.887 7.751 1.00 1.48 C ATOM 211 SD MET A 13 -3.946 15.648 9.370 1.00 1.96 S ATOM 212 CE MET A 13 -5.611 15.576 10.027 1.00 3.12 C ATOM 0 H MET A 13 -3.193 11.867 6.926 1.00 0.69 H new ATOM 0 HA MET A 13 -3.944 14.072 5.323 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.489 13.582 7.884 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.156 15.111 7.093 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.580 15.629 7.059 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.924 14.094 7.831 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.627 16.011 11.026 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.283 16.136 9.377 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.937 14.537 10.078 1.00 3.12 H new ATOM 222 N ARG A 14 -0.880 12.984 4.973 1.00 0.58 N ATOM 223 CA ARG A 14 0.337 13.113 4.178 1.00 0.52 C ATOM 224 C ARG A 14 0.254 12.263 2.913 1.00 0.48 C ATOM 225 O ARG A 14 -0.529 11.311 2.840 1.00 0.48 O ATOM 226 CB ARG A 14 1.560 12.698 4.998 1.00 0.51 C ATOM 227 CG ARG A 14 1.936 13.694 6.083 1.00 0.65 C ATOM 228 CD ARG A 14 1.441 13.244 7.449 1.00 1.57 C ATOM 229 NE ARG A 14 2.509 13.241 8.449 1.00 2.36 N ATOM 230 CZ ARG A 14 2.321 12.981 9.745 1.00 3.31 C ATOM 231 NH1 ARG A 14 1.106 12.692 10.207 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.353 13.007 10.581 1.00 4.38 N ATOM 0 H ARG A 14 -0.921 12.140 5.545 1.00 0.58 H new ATOM 0 HA ARG A 14 0.438 14.159 3.890 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.366 11.729 5.458 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.409 12.568 4.327 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.019 13.814 6.109 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.513 14.670 5.845 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.639 13.904 7.779 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.018 12.243 7.369 1.00 1.57 H new ATOM 0 HE ARG A 14 3.457 13.451 8.136 1.00 2.36 H new ATOM 0 HH11 ARG A 14 0.310 12.668 9.569 1.00 3.59 H new ATOM 0 HH12 ARG A 14 0.971 12.495 11.199 1.00 3.59 H new ATOM 0 HH21 ARG A 14 4.286 13.225 10.232 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.212 12.809 11.572 1.00 4.38 H new ATOM 246 N SER A 15 1.071 12.610 1.923 1.00 0.50 N ATOM 247 CA SER A 15 1.102 11.882 0.659 1.00 0.55 C ATOM 248 C SER A 15 2.068 10.704 0.731 1.00 0.51 C ATOM 249 O SER A 15 1.724 9.585 0.344 1.00 0.54 O ATOM 250 CB SER A 15 1.484 12.820 -0.481 1.00 0.66 C ATOM 251 OG SER A 15 2.185 12.141 -1.511 1.00 0.69 O ATOM 0 H SER A 15 1.722 13.393 1.972 1.00 0.50 H new ATOM 0 HA SER A 15 0.104 11.487 0.467 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.584 13.276 -0.894 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.102 13.630 -0.094 1.00 0.66 H new ATOM 0 HG SER A 15 2.412 12.774 -2.224 1.00 0.69 H new ATOM 257 N ASP A 16 3.278 10.963 1.231 1.00 0.49 N ATOM 258 CA ASP A 16 4.300 9.926 1.357 1.00 0.53 C ATOM 259 C ASP A 16 3.891 8.873 2.386 1.00 0.48 C ATOM 260 O ASP A 16 4.152 7.685 2.199 1.00 0.52 O ATOM 261 CB ASP A 16 5.646 10.543 1.746 1.00 0.59 C ATOM 262 CG ASP A 16 6.796 9.978 0.936 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.298 8.891 1.295 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.196 10.622 -0.057 1.00 1.14 O ATOM 0 H ASP A 16 3.573 11.884 1.555 1.00 0.49 H new ATOM 0 HA ASP A 16 4.401 9.438 0.388 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.602 11.623 1.605 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.831 10.367 2.806 1.00 0.59 H new ATOM 269 N HIS A 17 3.245 9.316 3.468 1.00 0.44 N ATOM 270 CA HIS A 17 2.796 8.407 4.522 1.00 0.44 C ATOM 271 C HIS A 17 1.802 7.387 3.978 1.00 0.38 C ATOM 272 O HIS A 17 1.993 6.183 4.143 1.00 0.42 O ATOM 273 CB HIS A 17 2.154 9.187 5.667 1.00 0.48 C ATOM 274 CG HIS A 17 3.113 9.592 6.739 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.708 9.980 7.996 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.466 9.678 6.738 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.766 10.287 8.721 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.845 10.111 7.983 1.00 0.76 N ATOM 0 H HIS A 17 3.022 10.297 3.636 1.00 0.44 H new ATOM 0 HA HIS A 17 3.672 7.877 4.897 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.678 10.081 5.263 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.365 8.579 6.110 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.122 9.449 5.912 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.751 10.626 9.746 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.805 10.271 8.288 1.00 0.76 H new ATOM 287 N LEU A 18 0.744 7.873 3.319 1.00 0.35 N ATOM 288 CA LEU A 18 -0.261 6.990 2.742 1.00 0.35 C ATOM 289 C LEU A 18 0.386 6.043 1.745 1.00 0.37 C ATOM 290 O LEU A 18 0.113 4.843 1.748 1.00 0.39 O ATOM 291 CB LEU A 18 -1.355 7.802 2.052 1.00 0.44 C ATOM 292 CG LEU A 18 -2.504 6.983 1.458 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.747 7.839 1.305 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.102 6.386 0.126 1.00 0.85 C ATOM 0 H LEU A 18 0.567 8.867 3.176 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.712 6.409 3.546 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.769 8.508 2.772 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.900 8.390 1.255 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.732 6.167 2.144 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.552 7.239 0.881 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -4.051 8.217 2.281 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.532 8.677 0.642 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.933 5.808 -0.279 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.844 7.186 -0.568 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.240 5.734 0.265 1.00 0.85 H new ATOM 306 N THR A 19 1.254 6.592 0.897 1.00 0.42 N ATOM 307 CA THR A 19 1.947 5.794 -0.100 1.00 0.50 C ATOM 308 C THR A 19 2.799 4.716 0.573 1.00 0.55 C ATOM 309 O THR A 19 2.944 3.612 0.042 1.00 0.62 O ATOM 310 CB THR A 19 2.817 6.681 -1.001 1.00 0.59 C ATOM 311 OG1 THR A 19 2.025 7.655 -1.659 1.00 0.59 O ATOM 312 CG2 THR A 19 3.567 5.908 -2.066 1.00 0.73 C ATOM 0 H THR A 19 1.490 7.584 0.884 1.00 0.42 H new ATOM 0 HA THR A 19 1.199 5.305 -0.724 1.00 0.50 H new ATOM 0 HB THR A 19 3.543 7.143 -0.332 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.859 8.406 -1.052 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.161 6.598 -2.666 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.225 5.180 -1.592 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.855 5.389 -2.708 1.00 0.73 H new ATOM 320 N LEU A 20 3.340 5.033 1.757 1.00 0.54 N ATOM 321 CA LEU A 20 4.150 4.077 2.507 1.00 0.63 C ATOM 322 C LEU A 20 3.290 2.889 2.932 1.00 0.62 C ATOM 323 O LEU A 20 3.746 1.745 2.932 1.00 0.71 O ATOM 324 CB LEU A 20 4.772 4.749 3.737 1.00 0.64 C ATOM 325 CG LEU A 20 5.911 3.969 4.399 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.191 4.095 3.587 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.133 4.457 5.824 1.00 0.87 C ATOM 0 H LEU A 20 3.230 5.940 2.210 1.00 0.54 H new ATOM 0 HA LEU A 20 4.956 3.721 1.866 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.147 5.730 3.445 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.988 4.914 4.476 1.00 0.64 H new ATOM 0 HG LEU A 20 5.630 2.916 4.434 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.988 3.534 4.075 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.027 3.697 2.585 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.476 5.145 3.518 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.946 3.892 6.280 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.391 5.516 5.810 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.221 4.313 6.404 1.00 0.87 H new ATOM 339 N HIS A 21 2.032 3.178 3.275 1.00 0.53 N ATOM 340 CA HIS A 21 1.077 2.162 3.685 1.00 0.53 C ATOM 341 C HIS A 21 0.844 1.146 2.578 1.00 0.54 C ATOM 342 O HIS A 21 0.886 -0.058 2.809 1.00 0.60 O ATOM 343 CB HIS A 21 -0.262 2.838 4.060 1.00 0.47 C ATOM 344 CG HIS A 21 -1.414 2.554 3.124 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.236 3.524 2.606 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.868 1.380 2.612 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.144 2.920 1.828 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.962 1.621 1.800 1.00 0.47 N ATOM 0 H HIS A 21 1.653 4.125 3.274 1.00 0.53 H new ATOM 0 HA HIS A 21 1.484 1.636 4.548 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.543 2.518 5.063 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.107 3.916 4.102 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.168 4.526 2.782 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.440 0.408 2.809 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.926 3.437 1.292 1.00 0.88 H new ATOM 356 N ILE A 22 0.550 1.661 1.389 1.00 0.51 N ATOM 357 CA ILE A 22 0.234 0.829 0.226 1.00 0.54 C ATOM 358 C ILE A 22 1.280 -0.258 -0.032 1.00 0.63 C ATOM 359 O ILE A 22 0.994 -1.234 -0.728 1.00 0.70 O ATOM 360 CB ILE A 22 -0.003 1.683 -1.042 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.900 2.884 -0.726 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.662 0.849 -2.129 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.617 4.090 -1.580 1.00 0.51 C ATOM 0 H ILE A 22 0.523 2.663 1.201 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.697 0.317 0.468 1.00 0.54 H new ATOM 0 HB ILE A 22 0.967 2.038 -1.390 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.942 2.593 -0.858 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.775 3.154 0.322 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.822 1.465 -3.014 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.017 0.008 -2.384 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.621 0.475 -1.770 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.290 4.900 -1.300 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.415 4.407 -1.431 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.771 3.837 -2.629 1.00 0.51 H new ATOM 375 N LEU A 23 2.474 -0.119 0.555 1.00 0.65 N ATOM 376 CA LEU A 23 3.516 -1.130 0.401 1.00 0.75 C ATOM 377 C LEU A 23 2.973 -2.516 0.775 1.00 0.79 C ATOM 378 O LEU A 23 3.365 -3.520 0.181 1.00 0.86 O ATOM 379 CB LEU A 23 4.729 -0.790 1.274 1.00 0.84 C ATOM 380 CG LEU A 23 5.761 0.134 0.621 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.556 0.884 1.681 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.692 -0.662 -0.285 1.00 1.27 C ATOM 0 H LEU A 23 2.738 0.677 1.135 1.00 0.65 H new ATOM 0 HA LEU A 23 3.830 -1.143 -0.643 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.376 -0.323 2.193 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.224 -1.718 1.558 1.00 0.84 H new ATOM 0 HG LEU A 23 5.230 0.865 0.011 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.284 1.535 1.197 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.878 1.485 2.287 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.076 0.170 2.319 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.419 0.010 -0.741 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.215 -1.417 0.303 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.110 -1.150 -1.066 1.00 1.27 H new ATOM 394 N LEU A 24 2.055 -2.559 1.757 1.00 0.77 N ATOM 395 CA LEU A 24 1.448 -3.825 2.196 1.00 0.85 C ATOM 396 C LEU A 24 0.749 -4.540 1.038 1.00 0.79 C ATOM 397 O LEU A 24 0.838 -5.762 0.914 1.00 0.83 O ATOM 398 CB LEU A 24 0.446 -3.602 3.339 1.00 0.91 C ATOM 399 CG LEU A 24 -0.550 -2.452 3.146 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.904 -2.965 2.676 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.698 -1.672 4.442 1.00 1.80 C ATOM 0 H LEU A 24 1.720 -1.736 2.258 1.00 0.77 H new ATOM 0 HA LEU A 24 2.261 -4.454 2.559 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.118 -4.523 3.486 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.006 -3.421 4.256 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.161 -1.790 2.373 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.587 -2.125 2.549 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.786 -3.484 1.725 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.310 -3.653 3.417 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.407 -0.857 4.297 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.063 -2.335 5.226 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.270 -1.264 4.733 1.00 1.80 H new