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 152:sc= -3.7! USER MOD Set 1.2: A 8 CYS SG : rot -58:sc= -5.76! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 21 HIS : no HE2:sc= -11.6! C(o=-21!,f=-24!) 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= -1.57 K(o=-1.6,f=-3.2!) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.477 9.219 -0.485 1.00 0.50 N ATOM 65 CA ALA A 4 -7.200 7.949 -0.484 1.00 0.42 C ATOM 66 C ALA A 4 -6.512 6.923 -1.387 1.00 0.41 C ATOM 67 O ALA A 4 -6.054 7.257 -2.481 1.00 0.55 O ATOM 68 CB ALA A 4 -8.641 8.160 -0.924 1.00 0.49 C ATOM 0 HA ALA A 4 -7.197 7.559 0.534 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.167 7.205 -0.918 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.134 8.850 -0.238 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.657 8.577 -1.931 1.00 0.49 H new ATOM 74 N CYS A 5 -6.444 5.673 -0.921 1.00 0.36 N ATOM 75 CA CYS A 5 -5.813 4.598 -1.687 1.00 0.37 C ATOM 76 C CYS A 5 -6.703 4.158 -2.850 1.00 0.45 C ATOM 77 O CYS A 5 -7.924 4.070 -2.707 1.00 0.50 O ATOM 78 CB CYS A 5 -5.518 3.396 -0.781 1.00 0.38 C ATOM 79 SG CYS A 5 -4.298 2.237 -1.445 1.00 0.40 S ATOM 0 H CYS A 5 -6.818 5.382 -0.018 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.876 4.982 -2.091 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.165 3.762 0.183 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.448 2.859 -0.597 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.683 1.645 -0.464 1.00 0.40 H new ATOM 85 N PRO A 6 -6.103 3.870 -4.020 1.00 0.49 N ATOM 86 CA PRO A 6 -6.850 3.430 -5.204 1.00 0.59 C ATOM 87 C PRO A 6 -7.391 2.003 -5.063 1.00 0.60 C ATOM 88 O PRO A 6 -8.299 1.603 -5.794 1.00 0.67 O ATOM 89 CB PRO A 6 -5.809 3.497 -6.322 1.00 0.63 C ATOM 90 CG PRO A 6 -4.501 3.309 -5.634 1.00 0.56 C ATOM 91 CD PRO A 6 -4.650 3.945 -4.279 1.00 0.48 C ATOM 0 HA PRO A 6 -7.730 4.048 -5.380 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -5.979 2.721 -7.068 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.848 4.454 -6.843 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.256 2.251 -5.543 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.693 3.776 -6.197 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.079 3.410 -3.520 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.295 4.976 -4.278 1.00 0.48 H new ATOM 99 N GLU A 7 -6.822 1.238 -4.125 1.00 0.56 N ATOM 100 CA GLU A 7 -7.235 -0.140 -3.894 1.00 0.62 C ATOM 101 C GLU A 7 -8.113 -0.261 -2.646 1.00 0.64 C ATOM 102 O GLU A 7 -9.168 -0.898 -2.685 1.00 0.74 O ATOM 103 CB GLU A 7 -5.995 -1.025 -3.751 1.00 0.64 C ATOM 104 CG GLU A 7 -5.520 -1.622 -5.065 1.00 1.05 C ATOM 105 CD GLU A 7 -4.945 -0.578 -6.007 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.737 -0.280 -5.896 1.00 2.44 O ATOM 107 OE2 GLU A 7 -5.705 -0.054 -6.849 1.00 1.92 O ATOM 0 H GLU A 7 -6.071 1.557 -3.513 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.827 -0.468 -4.748 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.187 -0.437 -3.316 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.214 -1.833 -3.052 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.763 -2.380 -4.863 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.354 -2.127 -5.553 1.00 1.05 H new ATOM 114 N CYS A 8 -7.669 0.346 -1.544 1.00 0.56 N ATOM 115 CA CYS A 8 -8.408 0.301 -0.281 1.00 0.60 C ATOM 116 C CYS A 8 -8.981 1.675 0.078 1.00 0.55 C ATOM 117 O CYS A 8 -8.674 2.675 -0.571 1.00 0.52 O ATOM 118 CB CYS A 8 -7.494 -0.199 0.837 1.00 0.62 C ATOM 119 SG CYS A 8 -6.165 0.945 1.262 1.00 0.51 S ATOM 0 H CYS A 8 -6.799 0.876 -1.501 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.244 -0.388 -0.400 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.095 -0.389 1.726 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.058 -1.152 0.537 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.447 1.188 0.206 1.00 0.51 H new ATOM 125 N PRO A 9 -9.838 1.734 1.114 1.00 0.60 N ATOM 126 CA PRO A 9 -10.475 2.974 1.557 1.00 0.60 C ATOM 127 C PRO A 9 -9.682 3.744 2.623 1.00 0.53 C ATOM 128 O PRO A 9 -10.265 4.515 3.389 1.00 0.61 O ATOM 129 CB PRO A 9 -11.791 2.460 2.135 1.00 0.71 C ATOM 130 CG PRO A 9 -11.463 1.114 2.699 1.00 0.74 C ATOM 131 CD PRO A 9 -10.276 0.586 1.926 1.00 0.69 C ATOM 0 HA PRO A 9 -10.570 3.695 0.745 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.172 3.129 2.906 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.560 2.389 1.366 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.229 1.188 3.761 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.314 0.439 2.606 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.485 0.245 2.594 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.553 -0.263 1.300 1.00 0.69 H new ATOM 139 N LYS A 10 -8.357 3.556 2.669 1.00 0.45 N ATOM 140 CA LYS A 10 -7.529 4.264 3.646 1.00 0.40 C ATOM 141 C LYS A 10 -7.388 5.734 3.259 1.00 0.36 C ATOM 142 O LYS A 10 -7.516 6.094 2.088 1.00 0.45 O ATOM 143 CB LYS A 10 -6.144 3.617 3.783 1.00 0.42 C ATOM 144 CG LYS A 10 -6.190 2.141 4.141 1.00 0.59 C ATOM 145 CD LYS A 10 -4.794 1.562 4.308 1.00 0.95 C ATOM 146 CE LYS A 10 -4.655 0.791 5.611 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.324 0.131 5.727 1.00 2.02 N ATOM 0 H LYS A 10 -7.844 2.929 2.050 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.028 4.197 4.613 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.603 3.737 2.845 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.578 4.149 4.548 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.753 2.007 5.065 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -6.721 1.593 3.362 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -4.572 0.902 3.470 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -4.061 2.368 4.283 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.798 1.470 6.452 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.440 0.038 5.673 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.269 -0.384 6.629 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.197 -0.536 4.939 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -2.575 0.852 5.694 1.00 2.02 H new ATOM 161 N ARG A 11 -7.136 6.576 4.255 1.00 0.35 N ATOM 162 CA ARG A 11 -6.991 8.017 4.037 1.00 0.36 C ATOM 163 C ARG A 11 -5.871 8.581 4.906 1.00 0.40 C ATOM 164 O ARG A 11 -5.787 8.275 6.098 1.00 0.48 O ATOM 165 CB ARG A 11 -8.308 8.752 4.330 1.00 0.44 C ATOM 166 CG ARG A 11 -9.391 7.888 4.969 1.00 0.53 C ATOM 167 CD ARG A 11 -10.775 8.260 4.461 1.00 1.11 C ATOM 168 NE ARG A 11 -11.160 7.476 3.287 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.420 7.326 2.868 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.424 7.910 3.521 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.678 6.590 1.793 1.00 2.89 N ATOM 0 H ARG A 11 -7.027 6.287 5.227 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.735 8.174 2.989 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.099 9.595 4.989 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.694 9.164 3.397 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.194 6.838 4.754 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.357 8.003 6.052 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.506 8.105 5.255 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.796 9.321 4.211 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.421 7.016 2.756 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -13.234 8.477 4.347 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.383 7.790 3.194 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.915 6.140 1.288 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.639 6.475 1.472 1.00 2.89 H new ATOM 185 N PHE A 12 -4.996 9.386 4.299 1.00 0.44 N ATOM 186 CA PHE A 12 -3.863 9.962 5.022 1.00 0.53 C ATOM 187 C PHE A 12 -3.672 11.436 4.687 1.00 0.62 C ATOM 188 O PHE A 12 -3.907 11.863 3.556 1.00 0.66 O ATOM 189 CB PHE A 12 -2.580 9.197 4.693 1.00 0.56 C ATOM 190 CG PHE A 12 -2.700 7.700 4.823 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.613 7.000 4.055 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.892 6.996 5.700 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.723 5.635 4.155 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.000 5.621 5.807 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.918 4.942 5.030 1.00 0.47 C ATOM 0 H PHE A 12 -5.050 9.652 3.316 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.080 9.878 6.087 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.278 9.438 3.674 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.784 9.545 5.352 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.249 7.535 3.366 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.171 7.525 6.306 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.441 5.105 3.547 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.368 5.080 6.496 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.004 3.868 5.109 1.00 0.47 H new ATOM 205 N MET A 13 -3.224 12.205 5.678 1.00 0.69 N ATOM 206 CA MET A 13 -2.975 13.631 5.493 1.00 0.79 C ATOM 207 C MET A 13 -1.694 13.858 4.685 1.00 0.70 C ATOM 208 O MET A 13 -1.563 14.868 3.992 1.00 0.76 O ATOM 209 CB MET A 13 -2.875 14.338 6.849 1.00 0.91 C ATOM 210 CG MET A 13 -4.192 14.392 7.604 1.00 1.48 C ATOM 211 SD MET A 13 -4.212 15.667 8.877 1.00 1.96 S ATOM 212 CE MET A 13 -5.880 16.293 8.702 1.00 3.12 C ATOM 0 H MET A 13 -3.026 11.862 6.618 1.00 0.69 H new ATOM 0 HA MET A 13 -3.813 14.052 4.938 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.134 13.826 7.463 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.513 15.354 6.694 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.003 14.575 6.899 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.383 13.422 8.064 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.047 17.092 9.425 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.019 16.682 7.693 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.592 15.487 8.881 1.00 3.12 H new ATOM 222 N ARG A 14 -0.756 12.907 4.773 1.00 0.58 N ATOM 223 CA ARG A 14 0.507 12.998 4.044 1.00 0.52 C ATOM 224 C ARG A 14 0.467 12.147 2.776 1.00 0.48 C ATOM 225 O ARG A 14 -0.325 11.207 2.671 1.00 0.48 O ATOM 226 CB ARG A 14 1.675 12.550 4.931 1.00 0.51 C ATOM 227 CG ARG A 14 2.017 13.534 6.039 1.00 0.65 C ATOM 228 CD ARG A 14 3.164 13.030 6.904 1.00 1.57 C ATOM 229 NE ARG A 14 4.453 13.099 6.212 1.00 2.36 N ATOM 230 CZ ARG A 14 5.633 13.218 6.829 1.00 3.31 C ATOM 231 NH1 ARG A 14 5.700 13.284 8.158 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.753 13.269 6.115 1.00 4.38 N ATOM 0 H ARG A 14 -0.852 12.067 5.343 1.00 0.58 H new ATOM 0 HA ARG A 14 0.654 14.040 3.761 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.431 11.586 5.377 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.556 12.399 4.307 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.286 14.496 5.602 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.138 13.702 6.661 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.213 13.621 7.819 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.968 12.000 7.200 1.00 1.57 H new ATOM 0 HE ARG A 14 4.450 13.053 5.193 1.00 2.36 H new ATOM 0 HH11 ARG A 14 4.846 13.244 8.714 1.00 3.59 H new ATOM 0 HH12 ARG A 14 6.605 13.375 8.619 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.712 13.217 5.097 1.00 4.38 H new ATOM 0 HH22 ARG A 14 7.654 13.360 6.585 1.00 4.38 H new ATOM 246 N SER A 15 1.330 12.482 1.821 1.00 0.50 N ATOM 247 CA SER A 15 1.404 11.754 0.557 1.00 0.55 C ATOM 248 C SER A 15 2.446 10.638 0.625 1.00 0.51 C ATOM 249 O SER A 15 2.201 9.523 0.161 1.00 0.54 O ATOM 250 CB SER A 15 1.714 12.716 -0.588 1.00 0.66 C ATOM 251 OG SER A 15 2.656 12.173 -1.501 1.00 0.69 O ATOM 0 H SER A 15 1.990 13.256 1.899 1.00 0.50 H new ATOM 0 HA SER A 15 0.435 11.291 0.371 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.793 12.956 -1.118 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.101 13.650 -0.181 1.00 0.66 H new ATOM 0 HG SER A 15 2.826 12.818 -2.219 1.00 0.69 H new ATOM 257 N ASP A 16 3.606 10.944 1.208 1.00 0.49 N ATOM 258 CA ASP A 16 4.686 9.967 1.338 1.00 0.53 C ATOM 259 C ASP A 16 4.326 8.878 2.350 1.00 0.48 C ATOM 260 O ASP A 16 4.633 7.704 2.137 1.00 0.52 O ATOM 261 CB ASP A 16 5.997 10.661 1.739 1.00 0.59 C ATOM 262 CG ASP A 16 5.994 11.181 3.168 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.056 11.924 3.533 1.00 1.14 O ATOM 264 OD2 ASP A 16 6.934 10.850 3.918 1.00 1.27 O ATOM 0 H ASP A 16 3.821 11.862 1.598 1.00 0.49 H new ATOM 0 HA ASP A 16 4.827 9.492 0.367 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.822 9.960 1.617 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.182 11.492 1.058 1.00 0.59 H new ATOM 269 N HIS A 17 3.665 9.269 3.440 1.00 0.44 N ATOM 270 CA HIS A 17 3.256 8.320 4.471 1.00 0.44 C ATOM 271 C HIS A 17 2.174 7.387 3.942 1.00 0.38 C ATOM 272 O HIS A 17 2.227 6.177 4.164 1.00 0.42 O ATOM 273 CB HIS A 17 2.755 9.057 5.711 1.00 0.48 C ATOM 274 CG HIS A 17 3.850 9.533 6.606 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.666 9.785 7.946 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.147 9.817 6.344 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.801 10.206 8.470 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.716 10.233 7.520 1.00 0.76 N ATOM 0 H HIS A 17 3.402 10.236 3.630 1.00 0.44 H new ATOM 0 HA HIS A 17 4.125 7.723 4.748 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.156 9.912 5.398 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.097 8.396 6.275 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.641 9.732 5.388 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.955 10.482 9.503 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.688 10.517 7.641 1.00 0.76 H new ATOM 287 N LEU A 18 1.202 7.954 3.224 1.00 0.35 N ATOM 288 CA LEU A 18 0.126 7.164 2.645 1.00 0.35 C ATOM 289 C LEU A 18 0.696 6.130 1.688 1.00 0.37 C ATOM 290 O LEU A 18 0.333 4.955 1.743 1.00 0.39 O ATOM 291 CB LEU A 18 -0.854 8.063 1.901 1.00 0.44 C ATOM 292 CG LEU A 18 -2.148 7.381 1.461 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.263 8.398 1.324 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.945 6.637 0.156 1.00 0.85 C ATOM 0 H LEU A 18 1.142 8.954 3.033 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.402 6.657 3.452 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.106 8.909 2.541 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.356 8.467 1.020 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.431 6.658 2.226 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.178 7.895 1.010 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.429 8.887 2.284 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.985 9.144 0.580 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.879 6.159 -0.139 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.636 7.339 -0.619 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.174 5.878 0.286 1.00 0.85 H new ATOM 306 N THR A 19 1.605 6.578 0.819 1.00 0.42 N ATOM 307 CA THR A 19 2.239 5.687 -0.138 1.00 0.50 C ATOM 308 C THR A 19 2.999 4.585 0.597 1.00 0.55 C ATOM 309 O THR A 19 3.054 3.444 0.135 1.00 0.62 O ATOM 310 CB THR A 19 3.183 6.462 -1.065 1.00 0.59 C ATOM 311 OG1 THR A 19 2.492 7.504 -1.735 1.00 0.59 O ATOM 312 CG2 THR A 19 3.840 5.596 -2.121 1.00 0.73 C ATOM 0 H THR A 19 1.913 7.549 0.763 1.00 0.42 H new ATOM 0 HA THR A 19 1.462 5.232 -0.752 1.00 0.50 H new ATOM 0 HB THR A 19 3.959 6.859 -0.410 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.353 8.253 -1.119 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.494 6.210 -2.740 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.427 4.815 -1.638 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.073 5.139 -2.746 1.00 0.73 H new ATOM 320 N LEU A 20 3.556 4.932 1.765 1.00 0.54 N ATOM 321 CA LEU A 20 4.280 3.970 2.587 1.00 0.63 C ATOM 322 C LEU A 20 3.349 2.818 2.962 1.00 0.62 C ATOM 323 O LEU A 20 3.725 1.649 2.888 1.00 0.71 O ATOM 324 CB LEU A 20 4.820 4.656 3.850 1.00 0.64 C ATOM 325 CG LEU A 20 6.061 4.015 4.478 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.806 2.556 4.830 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.259 4.140 3.547 1.00 0.87 C ATOM 0 H LEU A 20 3.516 5.873 2.157 1.00 0.54 H new ATOM 0 HA LEU A 20 5.125 3.575 2.022 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.054 5.692 3.606 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.027 4.676 4.597 1.00 0.64 H new ATOM 0 HG LEU A 20 6.284 4.550 5.401 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.704 2.127 5.274 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.983 2.492 5.542 1.00 0.84 H new ATOM 0 HD13 LEU A 20 5.548 2.003 3.927 1.00 0.84 H new ATOM 0 HD21 LEU A 20 8.130 3.679 4.011 1.00 0.87 H new ATOM 0 HD22 LEU A 20 7.041 3.638 2.605 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.464 5.194 3.357 1.00 0.87 H new ATOM 339 N HIS A 21 2.118 3.172 3.340 1.00 0.53 N ATOM 340 CA HIS A 21 1.098 2.197 3.706 1.00 0.53 C ATOM 341 C HIS A 21 0.861 1.197 2.581 1.00 0.54 C ATOM 342 O HIS A 21 0.839 -0.011 2.797 1.00 0.60 O ATOM 343 CB HIS A 21 -0.230 2.924 4.031 1.00 0.47 C ATOM 344 CG HIS A 21 -1.387 2.605 3.108 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.235 3.550 2.583 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.834 1.412 2.632 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.151 2.912 1.840 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.948 1.617 1.837 1.00 0.47 N ATOM 0 H HIS A 21 1.805 4.141 3.400 1.00 0.53 H new ATOM 0 HA HIS A 21 1.451 1.655 4.583 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.521 2.674 5.051 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.052 3.999 4.005 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.178 4.557 2.732 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.388 0.451 2.842 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.954 3.403 1.311 1.00 0.88 H new ATOM 356 N ILE A 22 0.624 1.735 1.393 1.00 0.51 N ATOM 357 CA ILE A 22 0.306 0.929 0.215 1.00 0.54 C ATOM 358 C ILE A 22 1.348 -0.159 -0.071 1.00 0.63 C ATOM 359 O ILE A 22 1.066 -1.102 -0.813 1.00 0.70 O ATOM 360 CB ILE A 22 0.069 1.820 -1.026 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.835 3.003 -0.660 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.586 1.022 -2.141 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.541 4.258 -1.435 1.00 0.51 C ATOM 0 H ILE A 22 0.646 2.739 1.215 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.623 0.407 0.444 1.00 0.54 H new ATOM 0 HB ILE A 22 1.036 2.188 -1.369 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.874 2.719 -0.828 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.730 3.212 0.405 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.744 1.667 -3.005 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.061 0.191 -2.422 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.545 0.635 -1.797 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.222 5.049 -1.119 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.487 4.568 -1.248 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.675 4.068 -2.500 1.00 0.51 H new ATOM 375 N LEU A 23 2.528 -0.066 0.552 1.00 0.65 N ATOM 376 CA LEU A 23 3.555 -1.090 0.380 1.00 0.75 C ATOM 377 C LEU A 23 3.029 -2.449 0.861 1.00 0.79 C ATOM 378 O LEU A 23 3.472 -3.497 0.388 1.00 0.86 O ATOM 379 CB LEU A 23 4.827 -0.717 1.146 1.00 0.84 C ATOM 380 CG LEU A 23 5.791 0.204 0.391 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.610 1.036 1.367 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.702 -0.606 -0.521 1.00 1.27 C ATOM 0 H LEU A 23 2.790 0.700 1.172 1.00 0.65 H new ATOM 0 HA LEU A 23 3.800 -1.157 -0.680 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.542 -0.232 2.080 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.356 -1.633 1.411 1.00 0.84 H new ATOM 0 HG LEU A 23 5.204 0.882 -0.228 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.289 1.684 0.812 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.942 1.646 1.975 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.187 0.375 2.014 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.379 0.066 -1.049 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.281 -1.310 0.076 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.098 -1.154 -1.244 1.00 1.27 H new ATOM 394 N LEU A 24 2.063 -2.418 1.795 1.00 0.77 N ATOM 395 CA LEU A 24 1.453 -3.641 2.329 1.00 0.85 C ATOM 396 C LEU A 24 0.767 -4.431 1.215 1.00 0.79 C ATOM 397 O LEU A 24 0.875 -5.657 1.154 1.00 0.83 O ATOM 398 CB LEU A 24 0.415 -3.317 3.415 1.00 0.91 C ATOM 399 CG LEU A 24 0.844 -2.306 4.484 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.323 -1.391 4.847 1.00 1.74 C ATOM 401 CD2 LEU A 24 1.363 -3.026 5.720 1.00 1.80 C ATOM 0 H LEU A 24 1.690 -1.557 2.194 1.00 0.77 H new ATOM 0 HA LEU A 24 2.254 -4.237 2.766 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.484 -2.939 2.928 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.140 -4.246 3.914 1.00 0.91 H new ATOM 0 HG LEU A 24 1.650 -1.694 4.080 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.004 -0.678 5.607 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.652 -0.851 3.959 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.148 -1.989 5.234 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.663 -2.293 6.469 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.577 -3.661 6.128 1.00 1.80 H new ATOM 0 HD23 LEU A 24 2.221 -3.641 5.449 1.00 1.80 H new