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 142:sc= -2.57! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -4.25! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.1! C(o=-18!,f=-21!) 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= -2.05 X(o=-2.1,f=-2.1!) USER MOD Single : A 19 THR OG1 : rot 86:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -5.781 9.063 -0.766 1.00 0.50 N ATOM 65 CA ALA A 4 -6.671 7.905 -0.716 1.00 0.42 C ATOM 66 C ALA A 4 -6.110 6.742 -1.535 1.00 0.41 C ATOM 67 O ALA A 4 -5.573 6.944 -2.626 1.00 0.55 O ATOM 68 CB ALA A 4 -8.059 8.283 -1.216 1.00 0.49 C ATOM 0 HA ALA A 4 -6.746 7.581 0.322 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.711 7.411 -1.173 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.469 9.074 -0.588 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -7.992 8.635 -2.245 1.00 0.49 H new ATOM 74 N CYS A 5 -6.239 5.526 -1.002 1.00 0.36 N ATOM 75 CA CYS A 5 -5.746 4.331 -1.687 1.00 0.37 C ATOM 76 C CYS A 5 -6.742 3.853 -2.742 1.00 0.45 C ATOM 77 O CYS A 5 -7.947 3.807 -2.494 1.00 0.50 O ATOM 78 CB CYS A 5 -5.488 3.202 -0.683 1.00 0.38 C ATOM 79 SG CYS A 5 -4.343 1.933 -1.273 1.00 0.40 S ATOM 0 H CYS A 5 -6.680 5.343 -0.100 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.811 4.596 -2.180 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.093 3.632 0.237 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.438 2.730 -0.432 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.588 1.539 -0.291 1.00 0.40 H new ATOM 85 N PRO A 6 -6.248 3.478 -3.938 1.00 0.49 N ATOM 86 CA PRO A 6 -7.102 2.990 -5.025 1.00 0.59 C ATOM 87 C PRO A 6 -7.578 1.549 -4.798 1.00 0.60 C ATOM 88 O PRO A 6 -8.516 1.092 -5.455 1.00 0.67 O ATOM 89 CB PRO A 6 -6.186 3.066 -6.245 1.00 0.63 C ATOM 90 CG PRO A 6 -4.812 2.881 -5.698 1.00 0.56 C ATOM 91 CD PRO A 6 -4.820 3.494 -4.321 1.00 0.48 C ATOM 0 HA PRO A 6 -8.017 3.574 -5.120 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.430 2.292 -6.972 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.284 4.025 -6.755 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.551 1.824 -5.652 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.071 3.365 -6.335 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.212 2.919 -3.623 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.420 4.508 -4.332 1.00 0.48 H new ATOM 99 N GLU A 7 -6.929 0.838 -3.868 1.00 0.56 N ATOM 100 CA GLU A 7 -7.286 -0.544 -3.561 1.00 0.62 C ATOM 101 C GLU A 7 -8.128 -0.632 -2.286 1.00 0.64 C ATOM 102 O GLU A 7 -9.127 -1.351 -2.248 1.00 0.74 O ATOM 103 CB GLU A 7 -6.023 -1.396 -3.412 1.00 0.64 C ATOM 104 CG GLU A 7 -6.174 -2.809 -3.953 1.00 1.05 C ATOM 105 CD GLU A 7 -5.587 -3.858 -3.026 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.259 -4.216 -2.035 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.458 -4.321 -3.291 1.00 1.92 O ATOM 0 H GLU A 7 -6.152 1.202 -3.316 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.883 -0.926 -4.389 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.200 -0.904 -3.930 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.751 -1.447 -2.358 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.231 -3.022 -4.112 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.686 -2.875 -4.925 1.00 1.05 H new ATOM 114 N CYS A 8 -7.716 0.096 -1.244 1.00 0.56 N ATOM 115 CA CYS A 8 -8.436 0.090 0.029 1.00 0.60 C ATOM 116 C CYS A 8 -8.962 1.482 0.382 1.00 0.55 C ATOM 117 O CYS A 8 -8.618 2.471 -0.265 1.00 0.52 O ATOM 118 CB CYS A 8 -7.531 -0.430 1.145 1.00 0.62 C ATOM 119 SG CYS A 8 -6.178 0.685 1.574 1.00 0.51 S ATOM 0 H CYS A 8 -6.890 0.695 -1.258 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.294 -0.575 -0.076 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.135 -0.610 2.034 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.114 -1.391 0.843 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.463 0.927 0.516 1.00 0.51 H new ATOM 125 N PRO A 9 -9.827 1.565 1.409 1.00 0.60 N ATOM 126 CA PRO A 9 -10.431 2.820 1.848 1.00 0.60 C ATOM 127 C PRO A 9 -9.636 3.550 2.941 1.00 0.53 C ATOM 128 O PRO A 9 -10.221 4.045 3.909 1.00 0.61 O ATOM 129 CB PRO A 9 -11.779 2.343 2.384 1.00 0.71 C ATOM 130 CG PRO A 9 -11.508 0.983 2.946 1.00 0.74 C ATOM 131 CD PRO A 9 -10.310 0.427 2.209 1.00 0.69 C ATOM 0 HA PRO A 9 -10.482 3.555 1.044 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.162 3.018 3.149 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.527 2.302 1.592 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.309 1.041 4.016 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.374 0.334 2.818 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.546 0.071 2.900 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.586 -0.417 1.577 1.00 0.69 H new ATOM 139 N LYS A 10 -8.311 3.639 2.786 1.00 0.45 N ATOM 140 CA LYS A 10 -7.479 4.334 3.767 1.00 0.40 C ATOM 141 C LYS A 10 -7.308 5.803 3.379 1.00 0.36 C ATOM 142 O LYS A 10 -7.360 6.156 2.200 1.00 0.45 O ATOM 143 CB LYS A 10 -6.108 3.662 3.918 1.00 0.42 C ATOM 144 CG LYS A 10 -6.177 2.165 4.180 1.00 0.59 C ATOM 145 CD LYS A 10 -6.218 1.860 5.669 1.00 0.95 C ATOM 146 CE LYS A 10 -6.032 0.376 5.940 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.943 0.082 7.398 1.00 2.02 N ATOM 0 H LYS A 10 -7.798 3.242 1.999 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.987 4.279 4.730 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.528 3.835 3.011 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.569 4.139 4.737 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.063 1.751 3.698 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.312 1.676 3.731 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.437 2.424 6.179 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.171 2.190 6.083 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.865 -0.179 5.508 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.126 0.028 5.444 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.817 -0.941 7.539 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.133 0.591 7.806 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.818 0.391 7.868 1.00 2.02 H new ATOM 161 N ARG A 11 -7.109 6.649 4.385 1.00 0.35 N ATOM 162 CA ARG A 11 -6.936 8.088 4.171 1.00 0.36 C ATOM 163 C ARG A 11 -5.860 8.649 5.098 1.00 0.40 C ATOM 164 O ARG A 11 -5.865 8.381 6.301 1.00 0.48 O ATOM 165 CB ARG A 11 -8.260 8.826 4.395 1.00 0.44 C ATOM 166 CG ARG A 11 -8.887 8.570 5.758 1.00 0.53 C ATOM 167 CD ARG A 11 -10.392 8.788 5.729 1.00 1.11 C ATOM 168 NE ARG A 11 -11.003 8.584 7.042 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.225 9.008 7.374 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.977 9.665 6.493 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.698 8.774 8.593 1.00 2.89 N ATOM 0 H ARG A 11 -7.063 6.364 5.363 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.618 8.241 3.140 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.092 9.897 4.279 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.966 8.528 3.620 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.672 7.549 6.072 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.437 9.232 6.497 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.605 9.800 5.384 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.843 8.105 5.010 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.462 8.086 7.749 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.621 9.848 5.555 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.909 9.985 6.756 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.128 8.271 9.273 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.631 9.097 8.849 1.00 2.89 H new ATOM 185 N PHE A 12 -4.921 9.406 4.525 1.00 0.44 N ATOM 186 CA PHE A 12 -3.821 9.979 5.299 1.00 0.53 C ATOM 187 C PHE A 12 -3.629 11.457 4.977 1.00 0.62 C ATOM 188 O PHE A 12 -3.833 11.887 3.840 1.00 0.66 O ATOM 189 CB PHE A 12 -2.526 9.214 5.018 1.00 0.56 C ATOM 190 CG PHE A 12 -2.653 7.715 5.146 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.571 7.024 4.378 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.854 6.999 6.023 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.698 5.662 4.475 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.977 5.623 6.126 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.904 4.955 5.346 1.00 0.47 C ATOM 0 H PHE A 12 -4.902 9.635 3.531 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.072 9.890 6.356 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.187 9.454 4.010 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.755 9.562 5.705 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.200 7.567 3.688 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.129 7.518 6.632 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.424 5.144 3.866 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.351 5.073 6.813 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.003 3.882 5.421 1.00 0.47 H new ATOM 205 N MET A 13 -3.225 12.227 5.987 1.00 0.69 N ATOM 206 CA MET A 13 -2.993 13.661 5.821 1.00 0.79 C ATOM 207 C MET A 13 -1.784 13.924 4.920 1.00 0.70 C ATOM 208 O MET A 13 -1.745 14.927 4.205 1.00 0.76 O ATOM 209 CB MET A 13 -2.783 14.332 7.182 1.00 0.91 C ATOM 210 CG MET A 13 -4.054 14.446 8.008 1.00 1.48 C ATOM 211 SD MET A 13 -3.775 15.242 9.601 1.00 1.96 S ATOM 212 CE MET A 13 -4.896 14.316 10.646 1.00 3.12 C ATOM 0 H MET A 13 -3.051 11.881 6.931 1.00 0.69 H new ATOM 0 HA MET A 13 -3.876 14.087 5.346 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.043 13.765 7.747 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.370 15.329 7.026 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.798 15.013 7.448 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.468 13.451 8.171 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.837 14.693 11.667 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.915 14.429 10.276 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.619 13.262 10.632 1.00 3.12 H new ATOM 222 N ARG A 14 -0.803 13.019 4.956 1.00 0.58 N ATOM 223 CA ARG A 14 0.400 13.157 4.138 1.00 0.52 C ATOM 224 C ARG A 14 0.315 12.286 2.889 1.00 0.48 C ATOM 225 O ARG A 14 -0.495 11.358 2.814 1.00 0.48 O ATOM 226 CB ARG A 14 1.645 12.778 4.944 1.00 0.51 C ATOM 227 CG ARG A 14 2.162 13.901 5.831 1.00 0.65 C ATOM 228 CD ARG A 14 2.608 13.379 7.187 1.00 1.57 C ATOM 229 NE ARG A 14 1.471 13.074 8.057 1.00 2.36 N ATOM 230 CZ ARG A 14 0.886 13.961 8.869 1.00 3.31 C ATOM 231 NH1 ARG A 14 1.327 15.216 8.933 1.00 3.59 N ATOM 232 NH2 ARG A 14 -0.145 13.590 9.619 1.00 4.38 N ATOM 0 H ARG A 14 -0.820 12.185 5.543 1.00 0.58 H new ATOM 0 HA ARG A 14 0.475 14.201 3.832 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.416 11.912 5.565 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.435 12.477 4.256 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.997 14.399 5.339 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.380 14.648 5.967 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.211 12.481 7.050 1.00 1.57 H new ATOM 0 HD3 ARG A 14 3.245 14.120 7.669 1.00 1.57 H new ATOM 0 HE ARG A 14 1.101 12.124 8.043 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.118 15.508 8.359 1.00 3.59 H new ATOM 0 HH12 ARG A 14 0.874 15.885 9.556 1.00 3.59 H new ATOM 0 HH21 ARG A 14 -0.489 12.631 9.575 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.593 14.264 10.239 1.00 4.38 H new ATOM 246 N SER A 15 1.167 12.590 1.915 1.00 0.50 N ATOM 247 CA SER A 15 1.209 11.841 0.664 1.00 0.55 C ATOM 248 C SER A 15 2.167 10.658 0.774 1.00 0.51 C ATOM 249 O SER A 15 1.837 9.543 0.369 1.00 0.54 O ATOM 250 CB SER A 15 1.613 12.756 -0.486 1.00 0.66 C ATOM 251 OG SER A 15 2.325 12.055 -1.493 1.00 0.69 O ATOM 0 H SER A 15 1.841 13.354 1.969 1.00 0.50 H new ATOM 0 HA SER A 15 0.212 11.450 0.462 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.722 13.209 -0.920 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.230 13.569 -0.104 1.00 0.66 H new ATOM 0 HG SER A 15 2.566 12.673 -2.214 1.00 0.69 H new ATOM 257 N ASP A 16 3.352 10.911 1.334 1.00 0.49 N ATOM 258 CA ASP A 16 4.362 9.870 1.507 1.00 0.53 C ATOM 259 C ASP A 16 3.927 8.848 2.558 1.00 0.48 C ATOM 260 O ASP A 16 4.296 7.676 2.478 1.00 0.52 O ATOM 261 CB ASP A 16 5.710 10.494 1.897 1.00 0.59 C ATOM 262 CG ASP A 16 5.787 10.872 3.368 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.084 11.821 3.777 1.00 1.14 O ATOM 264 OD2 ASP A 16 6.551 10.217 4.108 1.00 1.27 O ATOM 0 H ASP A 16 3.634 11.830 1.675 1.00 0.49 H new ATOM 0 HA ASP A 16 4.475 9.349 0.556 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.510 9.791 1.666 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.882 11.383 1.290 1.00 0.59 H new ATOM 269 N HIS A 17 3.141 9.299 3.538 1.00 0.44 N ATOM 270 CA HIS A 17 2.657 8.421 4.599 1.00 0.44 C ATOM 271 C HIS A 17 1.686 7.387 4.042 1.00 0.38 C ATOM 272 O HIS A 17 1.895 6.184 4.207 1.00 0.42 O ATOM 273 CB HIS A 17 1.983 9.231 5.701 1.00 0.48 C ATOM 274 CG HIS A 17 2.935 9.787 6.707 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.585 10.020 8.016 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.228 10.172 6.587 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.618 10.526 8.659 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.629 10.628 7.817 1.00 0.76 N ATOM 0 H HIS A 17 2.828 10.267 3.617 1.00 0.44 H new ATOM 0 HA HIS A 17 3.515 7.900 5.023 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.427 10.052 5.248 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.257 8.598 6.212 1.00 0.48 H new ATOM 0 HD2 HIS A 17 4.830 10.128 5.691 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.634 10.810 9.701 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.556 10.987 8.044 1.00 0.76 H new ATOM 287 N LEU A 18 0.633 7.856 3.367 1.00 0.35 N ATOM 288 CA LEU A 18 -0.347 6.956 2.772 1.00 0.35 C ATOM 289 C LEU A 18 0.336 6.034 1.776 1.00 0.37 C ATOM 290 O LEU A 18 0.061 4.835 1.737 1.00 0.39 O ATOM 291 CB LEU A 18 -1.450 7.747 2.071 1.00 0.44 C ATOM 292 CG LEU A 18 -2.634 6.914 1.573 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.884 7.767 1.464 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.312 6.272 0.239 1.00 0.85 C ATOM 0 H LEU A 18 0.442 8.847 3.222 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.797 6.361 3.567 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.824 8.506 2.758 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -1.014 8.273 1.222 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.822 6.123 2.299 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.713 7.155 1.108 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -4.131 8.178 2.443 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.708 8.582 0.762 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.166 5.684 -0.098 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -2.093 7.048 -0.495 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.444 5.621 0.348 1.00 0.85 H new ATOM 306 N THR A 19 1.240 6.602 0.978 1.00 0.42 N ATOM 307 CA THR A 19 1.970 5.829 -0.009 1.00 0.50 C ATOM 308 C THR A 19 2.804 4.739 0.668 1.00 0.55 C ATOM 309 O THR A 19 2.966 3.646 0.123 1.00 0.62 O ATOM 310 CB THR A 19 2.865 6.741 -0.857 1.00 0.59 C ATOM 311 OG1 THR A 19 2.081 7.657 -1.602 1.00 0.59 O ATOM 312 CG2 THR A 19 3.740 5.989 -1.840 1.00 0.73 C ATOM 0 H THR A 19 1.479 7.593 1.001 1.00 0.42 H new ATOM 0 HA THR A 19 1.247 5.349 -0.668 1.00 0.50 H new ATOM 0 HB THR A 19 3.509 7.253 -0.142 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.889 8.445 -1.053 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.345 6.698 -2.405 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.393 5.306 -1.297 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.112 5.421 -2.526 1.00 0.73 H new ATOM 320 N LEU A 20 3.310 5.037 1.871 1.00 0.54 N ATOM 321 CA LEU A 20 4.102 4.072 2.629 1.00 0.63 C ATOM 322 C LEU A 20 3.236 2.875 3.017 1.00 0.62 C ATOM 323 O LEU A 20 3.695 1.732 3.005 1.00 0.71 O ATOM 324 CB LEU A 20 4.686 4.730 3.885 1.00 0.64 C ATOM 325 CG LEU A 20 5.737 3.902 4.629 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.044 3.868 3.851 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.961 4.462 6.027 1.00 0.87 C ATOM 0 H LEU A 20 3.183 5.936 2.335 1.00 0.54 H new ATOM 0 HA LEU A 20 4.925 3.726 2.003 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.132 5.683 3.602 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.869 4.952 4.572 1.00 0.64 H new ATOM 0 HG LEU A 20 5.368 2.880 4.720 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.777 3.275 4.397 1.00 0.84 H new ATOM 0 HD12 LEU A 20 6.873 3.422 2.871 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.420 4.884 3.726 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.711 3.863 6.543 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.307 5.493 5.955 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.025 4.432 6.585 1.00 0.87 H new ATOM 339 N HIS A 21 1.976 3.157 3.349 1.00 0.53 N ATOM 340 CA HIS A 21 1.017 2.134 3.731 1.00 0.53 C ATOM 341 C HIS A 21 0.746 1.165 2.588 1.00 0.54 C ATOM 342 O HIS A 21 0.740 -0.049 2.776 1.00 0.60 O ATOM 343 CB HIS A 21 -0.300 2.811 4.161 1.00 0.47 C ATOM 344 CG HIS A 21 -1.462 2.613 3.220 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.253 3.634 2.759 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.960 1.481 2.655 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.186 3.102 1.960 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.050 1.801 1.865 1.00 0.47 N ATOM 0 H HIS A 21 1.596 4.104 3.359 1.00 0.53 H new ATOM 0 HA HIS A 21 1.437 1.563 4.559 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.581 2.432 5.144 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.121 3.881 4.271 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.149 4.623 2.985 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.566 0.486 2.800 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.953 3.672 1.457 1.00 0.88 H new ATOM 356 N ILE A 22 0.469 1.725 1.415 1.00 0.51 N ATOM 357 CA ILE A 22 0.122 0.934 0.233 1.00 0.54 C ATOM 358 C ILE A 22 1.152 -0.157 -0.074 1.00 0.63 C ATOM 359 O ILE A 22 0.847 -1.108 -0.797 1.00 0.70 O ATOM 360 CB ILE A 22 -0.122 1.819 -1.013 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.962 3.047 -0.654 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.848 1.027 -2.088 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.626 4.265 -1.473 1.00 0.51 C ATOM 0 H ILE A 22 0.478 2.732 1.254 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.815 0.436 0.480 1.00 0.54 H new ATOM 0 HB ILE A 22 0.850 2.144 -1.385 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.017 2.808 -0.789 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.820 3.278 0.402 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.013 1.662 -2.959 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.244 0.166 -2.376 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.808 0.684 -1.702 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.260 5.097 -1.165 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.420 4.529 -1.319 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.795 4.052 -2.528 1.00 0.51 H new ATOM 375 N LEU A 23 2.355 -0.052 0.505 1.00 0.65 N ATOM 376 CA LEU A 23 3.381 -1.073 0.307 1.00 0.75 C ATOM 377 C LEU A 23 2.828 -2.450 0.690 1.00 0.79 C ATOM 378 O LEU A 23 3.208 -3.461 0.098 1.00 0.86 O ATOM 379 CB LEU A 23 4.627 -0.757 1.141 1.00 0.84 C ATOM 380 CG LEU A 23 5.687 0.086 0.426 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.485 0.904 1.430 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.610 -0.805 -0.394 1.00 1.27 C ATOM 0 H LEU A 23 2.636 0.722 1.107 1.00 0.65 H new ATOM 0 HA LEU A 23 3.664 -1.080 -0.746 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.317 -0.233 2.046 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.083 -1.696 1.456 1.00 0.84 H new ATOM 0 HG LEU A 23 5.182 0.774 -0.251 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.233 1.497 0.904 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.813 1.568 1.974 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.981 0.234 2.133 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.357 -0.191 -0.896 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.108 -1.517 0.264 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.026 -1.346 -1.138 1.00 1.27 H new ATOM 394 N LEU A 24 1.910 -2.474 1.672 1.00 0.77 N ATOM 395 CA LEU A 24 1.282 -3.721 2.121 1.00 0.85 C ATOM 396 C LEU A 24 0.701 -4.489 0.934 1.00 0.79 C ATOM 397 O LEU A 24 0.945 -5.687 0.778 1.00 0.83 O ATOM 398 CB LEU A 24 0.157 -3.440 3.132 1.00 0.91 C ATOM 399 CG LEU A 24 0.512 -2.503 4.291 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.654 -1.568 4.597 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.888 -3.306 5.528 1.00 1.80 C ATOM 0 H LEU A 24 1.589 -1.642 2.167 1.00 0.77 H new ATOM 0 HA LEU A 24 2.055 -4.321 2.602 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.690 -3.014 2.594 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.175 -4.391 3.549 1.00 0.91 H new ATOM 0 HG LEU A 24 1.371 -1.900 3.997 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.385 -0.909 5.423 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.882 -0.970 3.715 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.529 -2.156 4.872 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.137 -2.625 6.342 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.047 -3.933 5.824 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.749 -3.936 5.305 1.00 1.80 H new