USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 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 146:sc= -3.13! USER MOD Set 1.2: A 8 CYS SG : rot -52:sc= -4.39! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.2! C(o=-18!,f=-21!) USER MOD Single : A 10 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0724) USER MOD Single : A 13 MET CE :methyl -165:sc= -0.0084 (180deg=-0.251) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0229 USER MOD Single : A 17 HIS : no HD1:sc= -0.396 K(o=-0.4,f=-1.2) USER MOD Single : A 19 THR OG1 : rot 79:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.322 9.001 -1.148 1.00 0.50 N ATOM 65 CA ALA A 4 -7.183 7.825 -1.060 1.00 0.42 C ATOM 66 C ALA A 4 -6.557 6.634 -1.785 1.00 0.41 C ATOM 67 O ALA A 4 -6.228 6.725 -2.970 1.00 0.55 O ATOM 68 CB ALA A 4 -8.559 8.131 -1.636 1.00 0.49 C ATOM 0 HA ALA A 4 -7.293 7.563 -0.008 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.189 7.245 -1.563 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.015 8.947 -1.076 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.459 8.420 -2.682 1.00 0.49 H new ATOM 74 N CYS A 5 -6.392 5.522 -1.067 1.00 0.36 N ATOM 75 CA CYS A 5 -5.802 4.315 -1.646 1.00 0.37 C ATOM 76 C CYS A 5 -6.706 3.729 -2.729 1.00 0.45 C ATOM 77 O CYS A 5 -7.921 3.627 -2.547 1.00 0.50 O ATOM 78 CB CYS A 5 -5.550 3.264 -0.559 1.00 0.38 C ATOM 79 SG CYS A 5 -4.425 1.939 -1.055 1.00 0.40 S ATOM 0 H CYS A 5 -6.658 5.432 -0.086 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.851 4.595 -2.099 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.143 3.760 0.322 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.504 2.825 -0.266 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.729 1.553 -0.027 1.00 0.40 H new ATOM 85 N PRO A 6 -6.125 3.329 -3.876 1.00 0.49 N ATOM 86 CA PRO A 6 -6.888 2.746 -4.985 1.00 0.59 C ATOM 87 C PRO A 6 -7.343 1.311 -4.701 1.00 0.60 C ATOM 88 O PRO A 6 -8.233 0.793 -5.378 1.00 0.67 O ATOM 89 CB PRO A 6 -5.892 2.774 -6.146 1.00 0.63 C ATOM 90 CG PRO A 6 -4.554 2.695 -5.498 1.00 0.56 C ATOM 91 CD PRO A 6 -4.681 3.412 -4.181 1.00 0.48 C ATOM 0 HA PRO A 6 -7.810 3.295 -5.177 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.053 1.937 -6.826 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.994 3.686 -6.734 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.255 1.658 -5.349 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.791 3.160 -6.122 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.080 2.936 -3.406 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.346 4.447 -4.254 1.00 0.48 H new ATOM 99 N GLU A 7 -6.726 0.671 -3.701 1.00 0.56 N ATOM 100 CA GLU A 7 -7.066 -0.702 -3.336 1.00 0.62 C ATOM 101 C GLU A 7 -7.959 -0.755 -2.094 1.00 0.64 C ATOM 102 O GLU A 7 -8.870 -1.581 -2.020 1.00 0.74 O ATOM 103 CB GLU A 7 -5.790 -1.516 -3.100 1.00 0.64 C ATOM 104 CG GLU A 7 -5.809 -2.885 -3.765 1.00 1.05 C ATOM 105 CD GLU A 7 -5.684 -4.023 -2.770 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.585 -4.171 -1.917 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.684 -4.768 -2.845 1.00 1.92 O ATOM 0 H GLU A 7 -5.988 1.086 -3.132 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.625 -1.135 -4.165 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.935 -0.952 -3.473 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.644 -1.644 -2.027 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.737 -2.999 -4.326 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.992 -2.946 -4.484 1.00 1.05 H new ATOM 114 N CYS A 8 -7.694 0.120 -1.118 1.00 0.56 N ATOM 115 CA CYS A 8 -8.480 0.153 0.116 1.00 0.60 C ATOM 116 C CYS A 8 -8.971 1.568 0.431 1.00 0.55 C ATOM 117 O CYS A 8 -8.559 2.537 -0.203 1.00 0.52 O ATOM 118 CB CYS A 8 -7.652 -0.387 1.284 1.00 0.62 C ATOM 119 SG CYS A 8 -6.289 0.687 1.777 1.00 0.51 S ATOM 0 H CYS A 8 -6.945 0.811 -1.160 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.355 -0.481 -0.029 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.308 -0.540 2.141 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.251 -1.363 1.011 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.570 0.982 0.735 1.00 0.51 H new ATOM 125 N PRO A 9 -9.882 1.694 1.411 1.00 0.60 N ATOM 126 CA PRO A 9 -10.458 2.975 1.812 1.00 0.60 C ATOM 127 C PRO A 9 -9.701 3.665 2.957 1.00 0.53 C ATOM 128 O PRO A 9 -10.321 4.146 3.908 1.00 0.61 O ATOM 129 CB PRO A 9 -11.854 2.555 2.264 1.00 0.71 C ATOM 130 CG PRO A 9 -11.667 1.192 2.858 1.00 0.74 C ATOM 131 CD PRO A 9 -10.450 0.584 2.195 1.00 0.69 C ATOM 0 HA PRO A 9 -10.429 3.711 1.009 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.260 3.253 2.996 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.551 2.530 1.426 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.526 1.257 3.937 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.548 0.573 2.689 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.739 0.210 2.932 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.721 -0.258 1.558 1.00 0.69 H new ATOM 139 N LYS A 10 -8.368 3.728 2.864 1.00 0.45 N ATOM 140 CA LYS A 10 -7.568 4.378 3.901 1.00 0.40 C ATOM 141 C LYS A 10 -7.320 5.845 3.555 1.00 0.36 C ATOM 142 O LYS A 10 -7.248 6.218 2.382 1.00 0.45 O ATOM 143 CB LYS A 10 -6.230 3.661 4.105 1.00 0.42 C ATOM 144 CG LYS A 10 -6.360 2.167 4.359 1.00 0.59 C ATOM 145 CD LYS A 10 -6.533 1.864 5.839 1.00 0.95 C ATOM 146 CE LYS A 10 -7.822 1.101 6.108 1.00 1.27 C ATOM 147 NZ LYS A 10 -9.009 2.001 6.137 1.00 2.02 N ATOM 0 H LYS A 10 -7.828 3.341 2.090 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.134 4.323 4.831 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.608 3.816 3.223 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.709 4.118 4.947 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.213 1.776 3.805 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.474 1.655 3.983 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.683 1.280 6.193 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.537 2.796 6.404 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.961 0.342 5.338 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.741 0.577 7.061 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.771 1.553 6.685 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.749 2.905 6.580 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -9.337 2.174 5.165 1.00 2.02 H new ATOM 161 N ARG A 11 -7.189 6.666 4.592 1.00 0.35 N ATOM 162 CA ARG A 11 -6.947 8.098 4.433 1.00 0.36 C ATOM 163 C ARG A 11 -5.817 8.549 5.352 1.00 0.40 C ATOM 164 O ARG A 11 -5.742 8.129 6.509 1.00 0.48 O ATOM 165 CB ARG A 11 -8.210 8.896 4.742 1.00 0.44 C ATOM 166 CG ARG A 11 -9.425 8.477 3.924 1.00 0.53 C ATOM 167 CD ARG A 11 -10.587 8.074 4.818 1.00 1.11 C ATOM 168 NE ARG A 11 -10.461 6.698 5.299 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.083 6.221 6.381 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.883 7.004 7.101 1.00 2.70 N ATOM 171 NH2 ARG A 11 -10.906 4.955 6.741 1.00 2.89 N ATOM 0 H ARG A 11 -7.247 6.360 5.563 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.661 8.281 3.397 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.444 8.790 5.801 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.012 9.953 4.564 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.731 9.299 3.277 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.158 7.643 3.275 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.640 8.752 5.670 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.521 8.181 4.267 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.860 6.062 4.775 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.025 7.976 6.828 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.354 6.632 7.926 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -10.296 4.349 6.192 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.380 4.589 7.567 1.00 2.89 H new ATOM 185 N PHE A 12 -4.925 9.387 4.825 1.00 0.44 N ATOM 186 CA PHE A 12 -3.780 9.871 5.598 1.00 0.53 C ATOM 187 C PHE A 12 -3.555 11.365 5.391 1.00 0.62 C ATOM 188 O PHE A 12 -3.955 11.931 4.371 1.00 0.66 O ATOM 189 CB PHE A 12 -2.516 9.098 5.210 1.00 0.56 C ATOM 190 CG PHE A 12 -2.648 7.599 5.310 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.614 6.927 4.579 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.803 6.862 6.124 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.734 5.561 4.650 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.922 5.485 6.200 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.893 4.836 5.459 1.00 0.47 C ATOM 0 H PHE A 12 -4.972 9.744 3.871 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.999 9.705 6.653 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.244 9.359 4.187 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.696 9.422 5.850 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.284 7.487 3.943 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.045 7.366 6.704 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.491 5.056 4.069 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.258 4.919 6.836 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.990 3.762 5.516 1.00 0.47 H new ATOM 205 N MET A 13 -2.903 11.997 6.367 1.00 0.69 N ATOM 206 CA MET A 13 -2.611 13.429 6.304 1.00 0.79 C ATOM 207 C MET A 13 -1.415 13.713 5.390 1.00 0.70 C ATOM 208 O MET A 13 -1.355 14.767 4.754 1.00 0.76 O ATOM 209 CB MET A 13 -2.338 13.980 7.707 1.00 0.91 C ATOM 210 CG MET A 13 -3.531 13.882 8.645 1.00 1.48 C ATOM 211 SD MET A 13 -3.138 14.409 10.324 1.00 1.96 S ATOM 212 CE MET A 13 -2.127 13.041 10.882 1.00 3.12 C ATOM 0 H MET A 13 -2.566 11.538 7.213 1.00 0.69 H new ATOM 0 HA MET A 13 -3.485 13.929 5.887 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.499 13.439 8.143 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.036 15.024 7.625 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.345 14.495 8.257 1.00 1.48 H new ATOM 0 HG3 MET A 13 -3.889 12.853 8.666 1.00 1.48 H new ATOM 0 HE1 MET A 13 -2.027 13.081 11.967 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.597 12.100 10.595 1.00 3.12 H new ATOM 0 HE3 MET A 13 -1.140 13.107 10.424 1.00 3.12 H new ATOM 222 N ARG A 14 -0.468 12.771 5.328 1.00 0.58 N ATOM 223 CA ARG A 14 0.721 12.930 4.490 1.00 0.52 C ATOM 224 C ARG A 14 0.577 12.170 3.173 1.00 0.48 C ATOM 225 O ARG A 14 -0.290 11.303 3.030 1.00 0.48 O ATOM 226 CB ARG A 14 1.970 12.438 5.230 1.00 0.51 C ATOM 227 CG ARG A 14 2.621 13.496 6.107 1.00 0.65 C ATOM 228 CD ARG A 14 3.856 12.955 6.815 1.00 1.57 C ATOM 229 NE ARG A 14 4.915 12.582 5.874 1.00 2.36 N ATOM 230 CZ ARG A 14 6.201 12.441 6.211 1.00 3.31 C ATOM 231 NH1 ARG A 14 6.601 12.653 7.462 1.00 3.59 N ATOM 232 NH2 ARG A 14 7.091 12.088 5.289 1.00 4.38 N ATOM 0 H ARG A 14 -0.503 11.894 5.847 1.00 0.58 H new ATOM 0 HA ARG A 14 0.826 13.992 4.269 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.701 11.582 5.849 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.699 12.086 4.500 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.898 14.355 5.496 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.902 13.849 6.847 1.00 0.65 H new ATOM 0 HD2 ARG A 14 4.235 13.708 7.506 1.00 1.57 H new ATOM 0 HD3 ARG A 14 3.579 12.085 7.411 1.00 1.57 H new ATOM 0 HE ARG A 14 4.655 12.420 4.901 1.00 2.36 H new ATOM 0 HH11 ARG A 14 5.924 12.926 8.175 1.00 3.59 H new ATOM 0 HH12 ARG A 14 7.585 12.543 7.709 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.792 11.926 4.327 1.00 4.38 H new ATOM 0 HH22 ARG A 14 8.073 11.980 5.543 1.00 4.38 H new ATOM 246 N SER A 15 1.444 12.501 2.217 1.00 0.50 N ATOM 247 CA SER A 15 1.437 11.858 0.905 1.00 0.55 C ATOM 248 C SER A 15 2.433 10.698 0.857 1.00 0.51 C ATOM 249 O SER A 15 2.147 9.647 0.284 1.00 0.54 O ATOM 250 CB SER A 15 1.746 12.876 -0.188 1.00 0.66 C ATOM 251 OG SER A 15 3.103 12.815 -0.605 1.00 0.69 O ATOM 0 H SER A 15 2.164 13.215 2.328 1.00 0.50 H new ATOM 0 HA SER A 15 0.440 11.453 0.731 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.095 12.697 -1.044 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.524 13.879 0.177 1.00 0.66 H new ATOM 0 HG SER A 15 3.260 13.481 -1.307 1.00 0.69 H new ATOM 257 N ASP A 16 3.603 10.902 1.469 1.00 0.49 N ATOM 258 CA ASP A 16 4.646 9.880 1.506 1.00 0.53 C ATOM 259 C ASP A 16 4.280 8.768 2.484 1.00 0.48 C ATOM 260 O ASP A 16 4.397 7.586 2.160 1.00 0.52 O ATOM 261 CB ASP A 16 5.996 10.487 1.894 1.00 0.59 C ATOM 262 CG ASP A 16 6.110 11.967 1.568 1.00 0.55 C ATOM 263 OD1 ASP A 16 6.426 12.297 0.405 1.00 1.14 O ATOM 264 OD2 ASP A 16 5.881 12.795 2.477 1.00 1.27 O ATOM 0 H ASP A 16 3.849 11.769 1.946 1.00 0.49 H new ATOM 0 HA ASP A 16 4.729 9.457 0.505 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.156 10.345 2.963 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.790 9.947 1.378 1.00 0.59 H new ATOM 269 N HIS A 17 3.827 9.159 3.677 1.00 0.44 N ATOM 270 CA HIS A 17 3.432 8.197 4.703 1.00 0.44 C ATOM 271 C HIS A 17 2.281 7.324 4.212 1.00 0.38 C ATOM 272 O HIS A 17 2.290 6.109 4.411 1.00 0.42 O ATOM 273 CB HIS A 17 3.028 8.921 5.987 1.00 0.48 C ATOM 274 CG HIS A 17 4.177 9.225 6.895 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.014 9.698 8.179 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.515 9.131 6.698 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.199 9.883 8.732 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.127 9.545 7.854 1.00 0.76 N ATOM 0 H HIS A 17 3.725 10.135 3.955 1.00 0.44 H new ATOM 0 HA HIS A 17 4.288 7.556 4.914 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.527 9.853 5.725 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.303 8.310 6.525 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.008 8.793 5.798 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.379 10.249 9.732 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.134 9.585 8.010 1.00 0.76 H new ATOM 287 N LEU A 18 1.299 7.947 3.556 1.00 0.35 N ATOM 288 CA LEU A 18 0.159 7.217 3.022 1.00 0.35 C ATOM 289 C LEU A 18 0.626 6.180 2.015 1.00 0.37 C ATOM 290 O LEU A 18 0.225 5.017 2.078 1.00 0.39 O ATOM 291 CB LEU A 18 -0.823 8.171 2.355 1.00 0.44 C ATOM 292 CG LEU A 18 -2.178 7.561 2.014 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.245 8.634 2.014 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.128 6.846 0.675 1.00 0.85 C ATOM 0 H LEU A 18 1.275 8.952 3.385 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.344 6.715 3.849 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.981 9.026 3.013 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.372 8.553 1.439 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.429 6.822 2.775 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.209 8.188 1.769 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.298 9.094 3.001 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.998 9.393 1.272 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.106 6.419 0.454 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.857 7.556 -0.107 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.385 6.049 0.715 1.00 0.85 H new ATOM 306 N THR A 19 1.488 6.608 1.092 1.00 0.42 N ATOM 307 CA THR A 19 2.023 5.710 0.083 1.00 0.50 C ATOM 308 C THR A 19 2.792 4.572 0.750 1.00 0.55 C ATOM 309 O THR A 19 2.782 3.440 0.264 1.00 0.62 O ATOM 310 CB THR A 19 2.925 6.468 -0.898 1.00 0.59 C ATOM 311 OG1 THR A 19 2.211 7.516 -1.529 1.00 0.59 O ATOM 312 CG2 THR A 19 3.501 5.589 -1.989 1.00 0.73 C ATOM 0 H THR A 19 1.826 7.568 1.027 1.00 0.42 H new ATOM 0 HA THR A 19 1.192 5.288 -0.482 1.00 0.50 H new ATOM 0 HB THR A 19 3.745 6.854 -0.292 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.148 8.282 -0.920 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.129 6.190 -2.647 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.100 4.797 -1.540 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.689 5.147 -2.567 1.00 0.73 H new ATOM 320 N LEU A 20 3.432 4.877 1.888 1.00 0.54 N ATOM 321 CA LEU A 20 4.175 3.875 2.646 1.00 0.63 C ATOM 322 C LEU A 20 3.236 2.733 3.028 1.00 0.62 C ATOM 323 O LEU A 20 3.587 1.558 2.913 1.00 0.71 O ATOM 324 CB LEU A 20 4.786 4.510 3.903 1.00 0.64 C ATOM 325 CG LEU A 20 6.029 3.813 4.463 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.737 2.358 4.800 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.189 3.919 3.483 1.00 0.87 C ATOM 0 H LEU A 20 3.447 5.810 2.299 1.00 0.54 H new ATOM 0 HA LEU A 20 4.985 3.482 2.032 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.044 5.545 3.676 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.024 4.535 4.682 1.00 0.64 H new ATOM 0 HG LEU A 20 6.312 4.318 5.386 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.638 1.888 5.195 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.945 2.309 5.547 1.00 0.84 H new ATOM 0 HD13 LEU A 20 5.419 1.833 3.899 1.00 0.84 H new ATOM 0 HD21 LEU A 20 8.063 3.418 3.898 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.913 3.446 2.540 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.422 4.969 3.307 1.00 0.87 H new ATOM 339 N HIS A 21 2.029 3.099 3.461 1.00 0.53 N ATOM 340 CA HIS A 21 1.007 2.135 3.839 1.00 0.53 C ATOM 341 C HIS A 21 0.692 1.191 2.690 1.00 0.54 C ATOM 342 O HIS A 21 0.683 -0.021 2.857 1.00 0.60 O ATOM 343 CB HIS A 21 -0.280 2.880 4.271 1.00 0.47 C ATOM 344 CG HIS A 21 -1.482 2.667 3.376 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.271 3.685 2.892 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.030 1.521 2.895 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.252 3.132 2.165 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.148 1.825 2.137 1.00 0.47 N ATOM 0 H HIS A 21 1.737 4.072 3.558 1.00 0.53 H new ATOM 0 HA HIS A 21 1.387 1.544 4.672 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.540 2.566 5.282 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.065 3.948 4.315 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.134 4.682 3.057 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.652 0.526 3.076 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.029 3.692 1.666 1.00 0.88 H new ATOM 356 N ILE A 22 0.390 1.781 1.540 1.00 0.51 N ATOM 357 CA ILE A 22 0.001 1.028 0.347 1.00 0.54 C ATOM 358 C ILE A 22 1.020 -0.051 -0.045 1.00 0.63 C ATOM 359 O ILE A 22 0.693 -0.953 -0.819 1.00 0.70 O ATOM 360 CB ILE A 22 -0.288 1.972 -0.842 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.161 3.148 -0.383 1.00 0.56 C ATOM 362 CG2 ILE A 22 -1.001 1.226 -1.960 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.884 4.434 -1.116 1.00 0.51 C ATOM 0 H ILE A 22 0.407 2.792 1.405 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.919 0.505 0.607 1.00 0.54 H new ATOM 0 HB ILE A 22 0.665 2.347 -1.216 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.210 2.883 -0.517 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -1.006 3.308 0.684 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.195 1.909 -2.787 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.374 0.405 -2.307 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.946 0.829 -1.588 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.539 5.218 -0.736 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.155 4.724 -0.962 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -1.067 4.292 -2.181 1.00 0.51 H new ATOM 375 N LEU A 23 2.234 0.012 0.511 1.00 0.65 N ATOM 376 CA LEU A 23 3.250 -0.998 0.222 1.00 0.75 C ATOM 377 C LEU A 23 2.721 -2.401 0.544 1.00 0.79 C ATOM 378 O LEU A 23 3.074 -3.366 -0.135 1.00 0.86 O ATOM 379 CB LEU A 23 4.532 -0.728 1.010 1.00 0.84 C ATOM 380 CG LEU A 23 5.818 -0.740 0.178 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.909 0.068 0.868 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.285 -2.170 -0.065 1.00 1.27 C ATOM 0 H LEU A 23 2.532 0.744 1.156 1.00 0.65 H new ATOM 0 HA LEU A 23 3.482 -0.944 -0.842 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.443 0.242 1.499 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.620 -1.475 1.798 1.00 0.84 H new ATOM 0 HG LEU A 23 5.607 -0.279 -0.787 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.815 0.048 0.262 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.577 1.099 0.990 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.118 -0.364 1.847 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.200 -2.158 -0.658 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.478 -2.657 0.891 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.512 -2.719 -0.602 1.00 1.27 H new ATOM 394 N LEU A 24 1.862 -2.508 1.575 1.00 0.77 N ATOM 395 CA LEU A 24 1.284 -3.804 1.960 1.00 0.85 C ATOM 396 C LEU A 24 0.606 -4.480 0.767 1.00 0.79 C ATOM 397 O LEU A 24 0.762 -5.685 0.557 1.00 0.83 O ATOM 398 CB LEU A 24 0.276 -3.662 3.113 1.00 0.91 C ATOM 399 CG LEU A 24 -0.667 -2.454 3.041 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.049 -2.858 2.549 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.765 -1.787 4.405 1.00 1.80 C ATOM 0 H LEU A 24 1.557 -1.722 2.149 1.00 0.77 H new ATOM 0 HA LEU A 24 2.110 -4.427 2.302 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.329 -4.568 3.153 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.831 -3.608 4.049 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.253 -1.744 2.325 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.692 -1.979 2.510 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.968 -3.293 1.553 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.478 -3.592 3.232 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.437 -0.931 4.344 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.152 -2.501 5.132 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.224 -1.451 4.718 1.00 1.80 H new