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 148:sc= -2.29! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -3.47! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.41! C(o=-15!,f=-19!) 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= -0.028 X(o=-0.028,f=-0.14) USER MOD Single : A 19 THR OG1 : rot 79:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.589 9.085 -0.789 1.00 0.50 N ATOM 65 CA ALA A 4 -7.367 7.855 -0.674 1.00 0.42 C ATOM 66 C ALA A 4 -6.755 6.746 -1.529 1.00 0.41 C ATOM 67 O ALA A 4 -6.455 6.957 -2.706 1.00 0.55 O ATOM 68 CB ALA A 4 -8.813 8.102 -1.079 1.00 0.49 C ATOM 0 HA ALA A 4 -7.348 7.534 0.367 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.380 7.175 -0.988 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.249 8.860 -0.428 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.847 8.448 -2.112 1.00 0.49 H new ATOM 74 N CYS A 5 -6.567 5.568 -0.930 1.00 0.36 N ATOM 75 CA CYS A 5 -5.984 4.431 -1.642 1.00 0.37 C ATOM 76 C CYS A 5 -6.909 3.941 -2.756 1.00 0.45 C ATOM 77 O CYS A 5 -8.125 3.863 -2.575 1.00 0.50 O ATOM 78 CB CYS A 5 -5.693 3.281 -0.674 1.00 0.38 C ATOM 79 SG CYS A 5 -4.426 2.129 -1.253 1.00 0.40 S ATOM 0 H CYS A 5 -6.809 5.378 0.042 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.050 4.769 -2.090 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.380 3.697 0.283 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.616 2.729 -0.495 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.772 1.655 -0.234 1.00 0.40 H new ATOM 85 N PRO A 6 -6.338 3.598 -3.928 1.00 0.49 N ATOM 86 CA PRO A 6 -7.113 3.107 -5.073 1.00 0.59 C ATOM 87 C PRO A 6 -7.622 1.674 -4.874 1.00 0.60 C ATOM 88 O PRO A 6 -8.556 1.244 -5.552 1.00 0.67 O ATOM 89 CB PRO A 6 -6.109 3.164 -6.226 1.00 0.63 C ATOM 90 CG PRO A 6 -4.779 3.006 -5.576 1.00 0.56 C ATOM 91 CD PRO A 6 -4.892 3.660 -4.226 1.00 0.48 C ATOM 0 HA PRO A 6 -8.012 3.700 -5.238 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.293 2.371 -6.951 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.177 4.109 -6.764 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.516 1.953 -5.478 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.996 3.475 -6.172 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.305 3.132 -3.475 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.531 4.688 -4.247 1.00 0.48 H new ATOM 99 N GLU A 7 -7.000 0.939 -3.945 1.00 0.56 N ATOM 100 CA GLU A 7 -7.388 -0.442 -3.666 1.00 0.62 C ATOM 101 C GLU A 7 -8.222 -0.543 -2.387 1.00 0.64 C ATOM 102 O GLU A 7 -9.260 -1.209 -2.372 1.00 0.74 O ATOM 103 CB GLU A 7 -6.144 -1.328 -3.550 1.00 0.64 C ATOM 104 CG GLU A 7 -6.416 -2.800 -3.818 1.00 1.05 C ATOM 105 CD GLU A 7 -6.303 -3.656 -2.569 1.00 1.65 C ATOM 106 OE1 GLU A 7 -7.101 -3.448 -1.629 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.418 -4.537 -2.532 1.00 2.44 O ATOM 0 H GLU A 7 -6.226 1.281 -3.375 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.002 -0.789 -4.497 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.389 -0.973 -4.252 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.724 -1.221 -2.550 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.416 -2.909 -4.239 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.713 -3.164 -4.567 1.00 1.05 H new ATOM 114 N CYS A 8 -7.765 0.113 -1.316 1.00 0.56 N ATOM 115 CA CYS A 8 -8.475 0.084 -0.037 1.00 0.60 C ATOM 116 C CYS A 8 -9.059 1.451 0.311 1.00 0.55 C ATOM 117 O CYS A 8 -8.766 2.453 -0.344 1.00 0.52 O ATOM 118 CB CYS A 8 -7.540 -0.389 1.078 1.00 0.62 C ATOM 119 SG CYS A 8 -6.250 0.798 1.519 1.00 0.51 S ATOM 0 H CYS A 8 -6.909 0.668 -1.311 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.303 -0.619 -0.133 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.134 -0.609 1.965 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.069 -1.322 0.770 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.545 1.084 0.465 1.00 0.51 H new ATOM 125 N PRO A 9 -9.912 1.504 1.349 1.00 0.60 N ATOM 126 CA PRO A 9 -10.560 2.734 1.791 1.00 0.60 C ATOM 127 C PRO A 9 -9.768 3.489 2.869 1.00 0.53 C ATOM 128 O PRO A 9 -10.346 3.980 3.841 1.00 0.61 O ATOM 129 CB PRO A 9 -11.877 2.206 2.358 1.00 0.71 C ATOM 130 CG PRO A 9 -11.542 0.858 2.918 1.00 0.74 C ATOM 131 CD PRO A 9 -10.330 0.352 2.166 1.00 0.69 C ATOM 0 HA PRO A 9 -10.662 3.462 0.987 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.269 2.868 3.130 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.640 2.133 1.583 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.332 0.926 3.985 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.382 0.173 2.801 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.539 0.038 2.848 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.576 -0.509 1.545 1.00 0.69 H new ATOM 139 N LYS A 10 -8.447 3.593 2.690 1.00 0.45 N ATOM 140 CA LYS A 10 -7.605 4.303 3.650 1.00 0.40 C ATOM 141 C LYS A 10 -7.485 5.779 3.274 1.00 0.36 C ATOM 142 O LYS A 10 -7.699 6.159 2.121 1.00 0.45 O ATOM 143 CB LYS A 10 -6.213 3.662 3.745 1.00 0.42 C ATOM 144 CG LYS A 10 -6.235 2.216 4.215 1.00 0.59 C ATOM 145 CD LYS A 10 -6.246 2.121 5.732 1.00 0.95 C ATOM 146 CE LYS A 10 -6.838 0.802 6.205 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.352 0.888 7.601 1.00 2.02 N ATOM 0 H LYS A 10 -7.944 3.197 1.896 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.080 4.230 4.628 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.734 3.709 2.767 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.599 4.248 4.429 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.115 1.715 3.812 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.363 1.692 3.823 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.229 2.221 6.111 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.823 2.949 6.145 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.649 0.509 5.538 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -6.079 0.022 6.146 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -7.746 -0.032 7.883 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.574 1.142 8.242 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.095 1.614 7.653 1.00 2.02 H new ATOM 161 N ARG A 11 -7.144 6.601 4.261 1.00 0.35 N ATOM 162 CA ARG A 11 -6.994 8.044 4.061 1.00 0.36 C ATOM 163 C ARG A 11 -5.887 8.592 4.956 1.00 0.40 C ATOM 164 O ARG A 11 -5.818 8.258 6.142 1.00 0.48 O ATOM 165 CB ARG A 11 -8.313 8.772 4.345 1.00 0.44 C ATOM 166 CG ARG A 11 -9.134 8.155 5.471 1.00 0.53 C ATOM 167 CD ARG A 11 -10.569 8.660 5.456 1.00 1.11 C ATOM 168 NE ARG A 11 -11.356 8.053 4.382 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.646 8.318 4.160 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.304 9.177 4.935 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.281 7.721 3.157 1.00 2.89 N ATOM 0 H ARG A 11 -6.964 6.292 5.216 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.722 8.217 3.020 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.096 9.811 4.595 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.913 8.782 3.435 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.128 7.069 5.374 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.674 8.392 6.430 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.039 8.444 6.416 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.570 9.744 5.338 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.891 7.387 3.765 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.823 9.640 5.707 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.289 9.373 4.757 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.783 7.062 2.559 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.266 7.922 2.986 1.00 2.89 H new ATOM 185 N PHE A 12 -5.000 9.405 4.378 1.00 0.44 N ATOM 186 CA PHE A 12 -3.875 9.962 5.129 1.00 0.53 C ATOM 187 C PHE A 12 -3.680 11.448 4.843 1.00 0.62 C ATOM 188 O PHE A 12 -4.076 11.948 3.790 1.00 0.66 O ATOM 189 CB PHE A 12 -2.596 9.193 4.796 1.00 0.56 C ATOM 190 CG PHE A 12 -2.744 7.695 4.883 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.631 7.031 4.054 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.997 6.954 5.784 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.774 5.668 4.116 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.137 5.579 5.851 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.029 4.937 5.012 1.00 0.47 C ATOM 0 H PHE A 12 -5.039 9.690 3.399 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.101 9.858 6.190 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.276 9.459 3.789 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.805 9.510 5.476 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.220 7.595 3.346 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.299 7.454 6.440 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.472 5.168 3.461 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.551 5.009 6.557 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.141 3.864 5.060 1.00 0.47 H new ATOM 205 N MET A 13 -3.056 12.145 5.795 1.00 0.69 N ATOM 206 CA MET A 13 -2.791 13.576 5.662 1.00 0.79 C ATOM 207 C MET A 13 -1.536 13.835 4.826 1.00 0.70 C ATOM 208 O MET A 13 -1.435 14.866 4.160 1.00 0.76 O ATOM 209 CB MET A 13 -2.637 14.221 7.043 1.00 0.91 C ATOM 210 CG MET A 13 -3.915 14.211 7.869 1.00 1.48 C ATOM 211 SD MET A 13 -3.788 13.168 9.335 1.00 1.96 S ATOM 212 CE MET A 13 -3.875 14.397 10.634 1.00 3.12 C ATOM 0 H MET A 13 -2.724 11.738 6.669 1.00 0.69 H new ATOM 0 HA MET A 13 -3.642 14.024 5.149 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.855 13.698 7.593 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.304 15.251 6.918 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.154 15.230 8.173 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.741 13.861 7.249 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.809 13.906 11.605 1.00 3.12 H new ATOM 0 HE2 MET A 13 -3.049 15.099 10.526 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.820 14.935 10.563 1.00 3.12 H new ATOM 222 N ARG A 14 -0.581 12.899 4.865 1.00 0.58 N ATOM 223 CA ARG A 14 0.662 13.039 4.105 1.00 0.52 C ATOM 224 C ARG A 14 0.610 12.227 2.815 1.00 0.48 C ATOM 225 O ARG A 14 -0.241 11.349 2.652 1.00 0.48 O ATOM 226 CB ARG A 14 1.867 12.594 4.944 1.00 0.51 C ATOM 227 CG ARG A 14 2.449 13.695 5.822 1.00 0.65 C ATOM 228 CD ARG A 14 1.427 14.233 6.814 1.00 1.57 C ATOM 229 NE ARG A 14 1.178 13.299 7.912 1.00 2.36 N ATOM 230 CZ ARG A 14 1.915 13.236 9.026 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.961 14.041 9.193 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.605 12.358 9.975 1.00 4.38 N ATOM 0 H ARG A 14 -0.646 12.041 5.413 1.00 0.58 H new ATOM 0 HA ARG A 14 0.774 14.093 3.852 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.568 11.758 5.577 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.646 12.226 4.276 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.312 13.308 6.364 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.807 14.510 5.192 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.781 15.181 7.219 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.491 14.438 6.294 1.00 1.57 H new ATOM 0 HE ARG A 14 0.392 12.655 7.822 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.207 14.714 8.468 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.517 13.985 10.047 1.00 3.59 H new ATOM 0 HH21 ARG A 14 0.807 11.735 9.852 1.00 4.38 H new ATOM 0 HH22 ARG A 14 2.165 12.308 10.826 1.00 4.38 H new ATOM 246 N SER A 15 1.533 12.527 1.904 1.00 0.50 N ATOM 247 CA SER A 15 1.611 11.831 0.623 1.00 0.55 C ATOM 248 C SER A 15 2.611 10.675 0.689 1.00 0.51 C ATOM 249 O SER A 15 2.347 9.587 0.174 1.00 0.54 O ATOM 250 CB SER A 15 1.981 12.810 -0.490 1.00 0.66 C ATOM 251 OG SER A 15 3.034 12.318 -1.305 1.00 0.69 O ATOM 0 H SER A 15 2.240 13.251 2.031 1.00 0.50 H new ATOM 0 HA SER A 15 0.631 11.410 0.400 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.104 13.003 -1.108 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.278 13.762 -0.051 1.00 0.66 H new ATOM 0 HG SER A 15 3.239 12.972 -2.005 1.00 0.69 H new ATOM 257 N ASP A 16 3.756 10.917 1.334 1.00 0.49 N ATOM 258 CA ASP A 16 4.792 9.895 1.474 1.00 0.53 C ATOM 259 C ASP A 16 4.373 8.839 2.492 1.00 0.48 C ATOM 260 O ASP A 16 4.540 7.640 2.259 1.00 0.52 O ATOM 261 CB ASP A 16 6.120 10.528 1.893 1.00 0.59 C ATOM 262 CG ASP A 16 7.310 9.891 1.200 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.776 8.831 1.671 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.777 10.452 0.186 1.00 1.14 O ATOM 0 H ASP A 16 3.987 11.812 1.766 1.00 0.49 H new ATOM 0 HA ASP A 16 4.924 9.413 0.505 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.099 11.594 1.666 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.239 10.435 2.972 1.00 0.59 H new ATOM 269 N HIS A 17 3.819 9.296 3.618 1.00 0.44 N ATOM 270 CA HIS A 17 3.360 8.395 4.674 1.00 0.44 C ATOM 271 C HIS A 17 2.270 7.468 4.151 1.00 0.38 C ATOM 272 O HIS A 17 2.301 6.260 4.396 1.00 0.42 O ATOM 273 CB HIS A 17 2.827 9.194 5.863 1.00 0.48 C ATOM 274 CG HIS A 17 3.896 9.835 6.694 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.622 10.661 7.763 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.247 9.771 6.609 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.755 11.079 8.298 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.756 10.553 7.616 1.00 0.76 N ATOM 0 H HIS A 17 3.678 10.286 3.820 1.00 0.44 H new ATOM 0 HA HIS A 17 4.209 7.794 5.000 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.154 9.968 5.495 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.236 8.533 6.497 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.817 9.209 5.884 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.847 11.739 9.148 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.747 10.703 7.807 1.00 0.76 H new ATOM 287 N LEU A 18 1.312 8.041 3.421 1.00 0.35 N ATOM 288 CA LEU A 18 0.217 7.271 2.847 1.00 0.35 C ATOM 289 C LEU A 18 0.755 6.181 1.933 1.00 0.37 C ATOM 290 O LEU A 18 0.336 5.026 2.017 1.00 0.39 O ATOM 291 CB LEU A 18 -0.706 8.190 2.058 1.00 0.44 C ATOM 292 CG LEU A 18 -2.008 7.553 1.586 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.073 8.616 1.417 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.800 6.790 0.290 1.00 0.85 C ATOM 0 H LEU A 18 1.276 9.039 3.215 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.342 6.806 3.659 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.947 9.055 2.676 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.165 8.561 1.187 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.340 6.841 2.342 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.000 8.152 1.080 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.243 9.115 2.371 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.743 9.347 0.679 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.744 6.345 -0.026 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.445 7.473 -0.482 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.062 6.003 0.445 1.00 0.85 H new ATOM 306 N THR A 19 1.690 6.559 1.062 1.00 0.42 N ATOM 307 CA THR A 19 2.290 5.614 0.135 1.00 0.50 C ATOM 308 C THR A 19 3.004 4.497 0.896 1.00 0.55 C ATOM 309 O THR A 19 3.029 3.352 0.444 1.00 0.62 O ATOM 310 CB THR A 19 3.267 6.322 -0.812 1.00 0.59 C ATOM 311 OG1 THR A 19 2.615 7.365 -1.519 1.00 0.59 O ATOM 312 CG2 THR A 19 3.892 5.396 -1.837 1.00 0.73 C ATOM 0 H THR A 19 2.045 7.512 0.983 1.00 0.42 H new ATOM 0 HA THR A 19 1.492 5.174 -0.463 1.00 0.50 H new ATOM 0 HB THR A 19 4.057 6.711 -0.169 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.530 8.150 -0.939 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.572 5.963 -2.473 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.446 4.608 -1.326 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.109 4.950 -2.450 1.00 0.73 H new ATOM 320 N LEU A 20 3.560 4.831 2.071 1.00 0.54 N ATOM 321 CA LEU A 20 4.242 3.842 2.899 1.00 0.63 C ATOM 322 C LEU A 20 3.269 2.721 3.265 1.00 0.62 C ATOM 323 O LEU A 20 3.643 1.548 3.308 1.00 0.71 O ATOM 324 CB LEU A 20 4.806 4.494 4.166 1.00 0.64 C ATOM 325 CG LEU A 20 5.773 3.621 4.971 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.032 4.399 5.323 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.097 3.098 6.231 1.00 0.87 C ATOM 0 H LEU A 20 3.548 5.773 2.461 1.00 0.54 H new ATOM 0 HA LEU A 20 5.075 3.423 2.334 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.319 5.414 3.885 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.974 4.778 4.811 1.00 0.64 H new ATOM 0 HG LEU A 20 6.059 2.769 4.355 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.706 3.761 5.895 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.528 4.722 4.408 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.766 5.272 5.919 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.799 2.480 6.791 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.780 3.938 6.849 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.227 2.501 5.956 1.00 0.87 H new ATOM 339 N HIS A 21 2.012 3.101 3.506 1.00 0.53 N ATOM 340 CA HIS A 21 0.959 2.157 3.840 1.00 0.53 C ATOM 341 C HIS A 21 0.724 1.180 2.701 1.00 0.54 C ATOM 342 O HIS A 21 0.689 -0.027 2.906 1.00 0.60 O ATOM 343 CB HIS A 21 -0.347 2.925 4.148 1.00 0.47 C ATOM 344 CG HIS A 21 -1.474 2.698 3.166 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.197 3.709 2.577 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.007 1.543 2.687 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.127 3.146 1.793 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.051 1.836 1.826 1.00 0.47 N ATOM 0 H HIS A 21 1.702 4.072 3.474 1.00 0.53 H new ATOM 0 HA HIS A 21 1.268 1.591 4.718 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.691 2.641 5.143 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.124 3.991 4.180 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.051 4.709 2.713 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.668 0.549 2.939 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.847 3.700 1.209 1.00 0.88 H new ATOM 356 N ILE A 22 0.526 1.733 1.511 1.00 0.51 N ATOM 357 CA ILE A 22 0.234 0.946 0.316 1.00 0.54 C ATOM 358 C ILE A 22 1.281 -0.141 0.043 1.00 0.63 C ATOM 359 O ILE A 22 1.032 -1.053 -0.746 1.00 0.70 O ATOM 360 CB ILE A 22 0.045 1.852 -0.924 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.853 3.043 -0.574 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.579 1.072 -2.071 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.518 4.299 -1.332 1.00 0.51 C ATOM 0 H ILE A 22 0.563 2.739 1.345 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.706 0.432 0.515 1.00 0.54 H new ATOM 0 HB ILE A 22 1.026 2.212 -1.233 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.890 2.775 -0.774 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.775 3.243 0.495 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.703 1.728 -2.932 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.070 0.239 -2.340 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.552 0.689 -1.764 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.196 5.098 -1.031 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.509 4.593 -1.114 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.624 4.118 -2.402 1.00 0.51 H new ATOM 375 N LEU A 23 2.433 -0.072 0.721 1.00 0.65 N ATOM 376 CA LEU A 23 3.466 -1.091 0.558 1.00 0.75 C ATOM 377 C LEU A 23 2.884 -2.482 0.836 1.00 0.79 C ATOM 378 O LEU A 23 3.276 -3.460 0.196 1.00 0.86 O ATOM 379 CB LEU A 23 4.647 -0.818 1.496 1.00 0.84 C ATOM 380 CG LEU A 23 5.551 0.345 1.079 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.521 0.697 2.196 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.306 0.005 -0.199 1.00 1.27 C ATOM 0 H LEU A 23 2.668 0.671 1.379 1.00 0.65 H new ATOM 0 HA LEU A 23 3.826 -1.056 -0.470 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.259 -0.617 2.495 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.252 -1.722 1.566 1.00 0.84 H new ATOM 0 HG LEU A 23 4.923 1.214 0.885 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.155 1.526 1.880 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.962 0.987 3.086 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.143 -0.169 2.424 1.00 0.85 H new ATOM 0 HD21 LEU A 23 6.943 0.844 -0.479 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.922 -0.879 -0.034 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.594 -0.194 -1.000 1.00 1.27 H new ATOM 394 N LEU A 24 1.932 -2.557 1.784 1.00 0.77 N ATOM 395 CA LEU A 24 1.285 -3.832 2.126 1.00 0.85 C ATOM 396 C LEU A 24 0.649 -4.478 0.894 1.00 0.79 C ATOM 397 O LEU A 24 0.746 -5.690 0.703 1.00 0.83 O ATOM 398 CB LEU A 24 0.216 -3.650 3.217 1.00 0.91 C ATOM 399 CG LEU A 24 -0.708 -2.436 3.057 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.053 -2.834 2.467 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.900 -1.748 4.399 1.00 1.80 C ATOM 0 H LEU A 24 1.598 -1.757 2.321 1.00 0.77 H new ATOM 0 HA LEU A 24 2.066 -4.488 2.509 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.400 -4.549 3.248 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.719 -3.575 4.181 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.236 -1.741 2.363 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.683 -1.950 2.367 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.901 -3.284 1.486 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.540 -3.554 3.125 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.557 -0.887 4.276 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.346 -2.447 5.106 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.066 -1.415 4.779 1.00 1.80 H new