USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 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 143:sc= -2.38! USER MOD Set 1.2: A 8 CYS SG : rot -55:sc= -5.76! USER MOD Set 1.3: A 21 HIS : no HD1:sc= -11.2! C(o=-19!,f=-22!) 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= -0.0945 USER MOD Single : A 17 HIS : no HD1:sc= -0.523 K(o=-0.52,f=-1.4) USER MOD Single : A 19 THR OG1 : rot 85:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -5.904 9.082 -0.652 1.00 0.50 N ATOM 65 CA ALA A 4 -6.772 7.907 -0.590 1.00 0.42 C ATOM 66 C ALA A 4 -6.261 6.802 -1.515 1.00 0.41 C ATOM 67 O ALA A 4 -5.931 7.057 -2.675 1.00 0.55 O ATOM 68 CB ALA A 4 -8.201 8.284 -0.950 1.00 0.49 C ATOM 0 HA ALA A 4 -6.759 7.527 0.432 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.835 7.399 -0.899 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.567 9.033 -0.248 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.226 8.691 -1.961 1.00 0.49 H new ATOM 74 N CYS A 5 -6.196 5.575 -0.994 1.00 0.36 N ATOM 75 CA CYS A 5 -5.722 4.431 -1.776 1.00 0.37 C ATOM 76 C CYS A 5 -6.747 4.028 -2.837 1.00 0.45 C ATOM 77 O CYS A 5 -7.945 3.962 -2.559 1.00 0.50 O ATOM 78 CB CYS A 5 -5.436 3.235 -0.861 1.00 0.38 C ATOM 79 SG CYS A 5 -4.387 1.961 -1.598 1.00 0.40 S ATOM 0 H CYS A 5 -6.465 5.348 -0.037 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.800 4.731 -2.275 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.960 3.597 0.051 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.384 2.783 -0.568 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.597 1.471 -0.690 1.00 0.40 H new ATOM 85 N PRO A 6 -6.286 3.741 -4.070 1.00 0.49 N ATOM 86 CA PRO A 6 -7.170 3.330 -5.165 1.00 0.59 C ATOM 87 C PRO A 6 -7.674 1.890 -5.009 1.00 0.60 C ATOM 88 O PRO A 6 -8.614 1.479 -5.692 1.00 0.67 O ATOM 89 CB PRO A 6 -6.276 3.453 -6.400 1.00 0.63 C ATOM 90 CG PRO A 6 -4.895 3.230 -5.889 1.00 0.56 C ATOM 91 CD PRO A 6 -4.870 3.787 -4.491 1.00 0.48 C ATOM 0 HA PRO A 6 -8.073 3.938 -5.208 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.542 2.715 -7.157 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.373 4.435 -6.863 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.646 2.169 -5.890 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.161 3.730 -6.521 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.237 3.191 -3.834 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.480 4.804 -4.472 1.00 0.48 H new ATOM 99 N GLU A 7 -7.042 1.127 -4.109 1.00 0.56 N ATOM 100 CA GLU A 7 -7.421 -0.261 -3.867 1.00 0.62 C ATOM 101 C GLU A 7 -8.246 -0.393 -2.585 1.00 0.64 C ATOM 102 O GLU A 7 -9.266 -1.084 -2.567 1.00 0.74 O ATOM 103 CB GLU A 7 -6.169 -1.137 -3.776 1.00 0.64 C ATOM 104 CG GLU A 7 -6.412 -2.596 -4.130 1.00 1.05 C ATOM 105 CD GLU A 7 -5.292 -3.505 -3.656 1.00 1.65 C ATOM 106 OE1 GLU A 7 -4.197 -3.464 -4.257 1.00 2.44 O ATOM 107 OE2 GLU A 7 -5.509 -4.256 -2.683 1.00 1.92 O ATOM 0 H GLU A 7 -6.263 1.454 -3.537 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.036 -0.595 -4.702 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.406 -0.734 -4.442 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.770 -1.080 -2.763 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.352 -2.922 -3.686 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.520 -2.691 -5.210 1.00 1.05 H new ATOM 114 N CYS A 8 -7.797 0.267 -1.515 1.00 0.56 N ATOM 115 CA CYS A 8 -8.492 0.214 -0.230 1.00 0.60 C ATOM 116 C CYS A 8 -8.991 1.598 0.196 1.00 0.55 C ATOM 117 O CYS A 8 -8.641 2.611 -0.410 1.00 0.52 O ATOM 118 CB CYS A 8 -7.570 -0.365 0.840 1.00 0.62 C ATOM 119 SG CYS A 8 -6.163 0.689 1.241 1.00 0.51 S ATOM 0 H CYS A 8 -6.956 0.844 -1.514 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.362 -0.433 -0.345 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.148 -0.542 1.747 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.201 -1.334 0.502 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.507 0.970 0.154 1.00 0.51 H new ATOM 125 N PRO A 9 -9.837 1.650 1.241 1.00 0.60 N ATOM 126 CA PRO A 9 -10.414 2.894 1.746 1.00 0.60 C ATOM 127 C PRO A 9 -9.597 3.559 2.865 1.00 0.53 C ATOM 128 O PRO A 9 -10.166 4.030 3.853 1.00 0.61 O ATOM 129 CB PRO A 9 -11.763 2.411 2.276 1.00 0.71 C ATOM 130 CG PRO A 9 -11.500 1.028 2.783 1.00 0.74 C ATOM 131 CD PRO A 9 -10.326 0.485 1.998 1.00 0.69 C ATOM 0 HA PRO A 9 -10.460 3.667 0.979 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.132 3.060 3.070 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.519 2.408 1.490 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.276 1.044 3.850 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.378 0.395 2.651 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.556 0.085 2.657 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.629 -0.324 1.334 1.00 0.69 H new ATOM 139 N LYS A 10 -8.270 3.620 2.707 1.00 0.45 N ATOM 140 CA LYS A 10 -7.418 4.255 3.712 1.00 0.40 C ATOM 141 C LYS A 10 -7.241 5.741 3.397 1.00 0.36 C ATOM 142 O LYS A 10 -7.261 6.147 2.233 1.00 0.45 O ATOM 143 CB LYS A 10 -6.048 3.566 3.802 1.00 0.42 C ATOM 144 CG LYS A 10 -6.116 2.049 3.854 1.00 0.59 C ATOM 145 CD LYS A 10 -5.952 1.525 5.272 1.00 0.95 C ATOM 146 CE LYS A 10 -4.507 1.148 5.564 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.365 0.470 6.882 1.00 2.02 N ATOM 0 H LYS A 10 -7.770 3.242 1.902 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.910 4.152 4.679 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.448 3.862 2.942 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.530 3.926 4.691 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.072 1.714 3.451 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.337 1.628 3.219 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.282 2.284 5.982 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.592 0.655 5.416 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.137 0.492 4.776 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -3.888 2.045 5.549 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.366 0.230 7.043 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.694 1.106 7.637 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.936 -0.400 6.888 1.00 2.02 H new ATOM 161 N ARG A 11 -7.074 6.544 4.446 1.00 0.35 N ATOM 162 CA ARG A 11 -6.899 7.992 4.300 1.00 0.36 C ATOM 163 C ARG A 11 -5.801 8.499 5.232 1.00 0.40 C ATOM 164 O ARG A 11 -5.792 8.182 6.424 1.00 0.48 O ATOM 165 CB ARG A 11 -8.216 8.724 4.586 1.00 0.44 C ATOM 166 CG ARG A 11 -8.865 8.335 5.909 1.00 0.53 C ATOM 167 CD ARG A 11 -10.296 7.856 5.713 1.00 1.11 C ATOM 168 NE ARG A 11 -10.652 6.788 6.648 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.905 6.978 7.947 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.849 8.198 8.477 1.00 2.70 N ATOM 171 NH2 ARG A 11 -11.216 5.942 8.719 1.00 2.89 N ATOM 0 H ARG A 11 -7.056 6.217 5.412 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.602 8.197 3.271 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.031 9.798 4.586 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.916 8.521 3.776 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.279 7.548 6.384 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.857 9.191 6.584 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.980 8.695 5.844 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.422 7.499 4.691 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.711 5.837 6.285 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.611 8.998 7.891 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.044 8.332 9.469 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.261 5.004 8.320 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.409 6.085 9.710 1.00 2.89 H new ATOM 185 N PHE A 12 -4.862 9.269 4.677 1.00 0.44 N ATOM 186 CA PHE A 12 -3.742 9.796 5.457 1.00 0.53 C ATOM 187 C PHE A 12 -3.565 11.293 5.222 1.00 0.62 C ATOM 188 O PHE A 12 -3.825 11.795 4.128 1.00 0.66 O ATOM 189 CB PHE A 12 -2.452 9.055 5.098 1.00 0.56 C ATOM 190 CG PHE A 12 -2.567 7.553 5.170 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.515 6.890 4.413 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.731 6.805 5.985 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.635 5.525 4.459 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.848 5.425 6.036 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.806 4.787 5.268 1.00 0.47 C ATOM 0 H PHE A 12 -4.856 9.540 3.694 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.964 9.639 6.513 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.151 9.338 4.089 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.659 9.381 5.771 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.174 7.458 3.773 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.983 7.302 6.585 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.383 5.029 3.858 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.193 4.849 6.673 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.902 3.712 5.305 1.00 0.47 H new ATOM 205 N MET A 13 -3.116 11.996 6.262 1.00 0.69 N ATOM 206 CA MET A 13 -2.894 13.441 6.182 1.00 0.79 C ATOM 207 C MET A 13 -1.754 13.776 5.221 1.00 0.70 C ATOM 208 O MET A 13 -1.787 14.808 4.547 1.00 0.76 O ATOM 209 CB MET A 13 -2.590 14.011 7.571 1.00 0.91 C ATOM 210 CG MET A 13 -3.790 14.014 8.506 1.00 1.48 C ATOM 211 SD MET A 13 -3.485 14.940 10.023 1.00 1.96 S ATOM 212 CE MET A 13 -4.293 13.892 11.231 1.00 3.12 C ATOM 0 H MET A 13 -2.898 11.588 7.171 1.00 0.69 H new ATOM 0 HA MET A 13 -3.807 13.897 5.799 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.788 13.429 8.025 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.222 15.031 7.463 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.648 14.444 7.989 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.052 12.986 8.758 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.190 14.333 12.222 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.350 13.799 10.983 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.831 12.905 11.224 1.00 3.12 H new ATOM 222 N ARG A 14 -0.746 12.903 5.162 1.00 0.58 N ATOM 223 CA ARG A 14 0.403 13.112 4.283 1.00 0.52 C ATOM 224 C ARG A 14 0.279 12.292 3.004 1.00 0.48 C ATOM 225 O ARG A 14 -0.523 11.357 2.923 1.00 0.48 O ATOM 226 CB ARG A 14 1.701 12.746 5.006 1.00 0.51 C ATOM 227 CG ARG A 14 2.269 13.876 5.850 1.00 0.65 C ATOM 228 CD ARG A 14 2.605 13.414 7.259 1.00 1.57 C ATOM 229 NE ARG A 14 4.035 13.522 7.550 1.00 2.36 N ATOM 230 CZ ARG A 14 4.548 13.562 8.784 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.754 13.498 9.851 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.862 13.661 8.949 1.00 4.38 N ATOM 0 H ARG A 14 -0.704 12.046 5.713 1.00 0.58 H new ATOM 0 HA ARG A 14 0.425 14.168 4.014 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.519 11.882 5.646 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.445 12.445 4.268 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.166 14.270 5.373 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.548 14.692 5.897 1.00 0.65 H new ATOM 0 HD2 ARG A 14 2.044 14.010 7.978 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.287 12.379 7.386 1.00 1.57 H new ATOM 0 HE ARG A 14 4.681 13.570 6.762 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.744 13.418 9.731 1.00 3.59 H new ATOM 0 HH12 ARG A 14 4.156 13.529 10.788 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.476 13.706 8.136 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.257 13.692 9.889 1.00 4.38 H new ATOM 246 N SER A 15 1.088 12.647 2.009 1.00 0.50 N ATOM 247 CA SER A 15 1.090 11.950 0.728 1.00 0.55 C ATOM 248 C SER A 15 2.055 10.766 0.757 1.00 0.51 C ATOM 249 O SER A 15 1.718 9.669 0.311 1.00 0.54 O ATOM 250 CB SER A 15 1.445 12.910 -0.402 1.00 0.66 C ATOM 251 OG SER A 15 2.816 12.831 -0.761 1.00 0.69 O ATOM 0 H SER A 15 1.754 13.418 2.067 1.00 0.50 H new ATOM 0 HA SER A 15 0.087 11.564 0.546 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.829 12.686 -1.273 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.209 13.930 -0.098 1.00 0.66 H new ATOM 0 HG SER A 15 3.000 13.461 -1.489 1.00 0.69 H new ATOM 257 N ASP A 16 3.255 10.998 1.296 1.00 0.49 N ATOM 258 CA ASP A 16 4.270 9.953 1.395 1.00 0.53 C ATOM 259 C ASP A 16 3.867 8.894 2.420 1.00 0.48 C ATOM 260 O ASP A 16 4.218 7.723 2.280 1.00 0.52 O ATOM 261 CB ASP A 16 5.631 10.561 1.767 1.00 0.59 C ATOM 262 CG ASP A 16 5.748 10.890 3.246 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.066 11.833 3.702 1.00 1.27 O ATOM 264 OD2 ASP A 16 6.523 10.205 3.946 1.00 1.14 O ATOM 0 H ASP A 16 3.545 11.902 1.670 1.00 0.49 H new ATOM 0 HA ASP A 16 4.354 9.471 0.421 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.422 9.864 1.492 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.789 11.469 1.185 1.00 0.59 H new ATOM 269 N HIS A 17 3.128 9.317 3.449 1.00 0.44 N ATOM 270 CA HIS A 17 2.676 8.405 4.494 1.00 0.44 C ATOM 271 C HIS A 17 1.697 7.380 3.934 1.00 0.38 C ATOM 272 O HIS A 17 1.917 6.174 4.064 1.00 0.42 O ATOM 273 CB HIS A 17 2.024 9.181 5.634 1.00 0.48 C ATOM 274 CG HIS A 17 2.997 9.708 6.635 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.682 9.881 7.962 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.282 10.110 6.496 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.727 10.370 8.598 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.714 10.517 7.733 1.00 0.76 N ATOM 0 H HIS A 17 2.832 10.285 3.578 1.00 0.44 H new ATOM 0 HA HIS A 17 3.547 7.876 4.880 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.458 10.014 5.217 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.310 8.532 6.141 1.00 0.48 H new ATOM 0 HD2 HIS A 17 4.859 10.110 5.583 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.769 10.610 9.650 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.645 10.874 7.949 1.00 0.76 H new ATOM 287 N LEU A 18 0.624 7.860 3.298 1.00 0.35 N ATOM 288 CA LEU A 18 -0.367 6.969 2.706 1.00 0.35 C ATOM 289 C LEU A 18 0.291 6.069 1.673 1.00 0.37 C ATOM 290 O LEU A 18 0.026 4.868 1.623 1.00 0.39 O ATOM 291 CB LEU A 18 -1.488 7.771 2.048 1.00 0.44 C ATOM 292 CG LEU A 18 -2.678 6.942 1.556 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.942 7.779 1.531 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.394 6.363 0.184 1.00 0.85 C ATOM 0 H LEU A 18 0.424 8.854 3.183 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.794 6.356 3.500 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.851 8.511 2.761 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -1.073 8.320 1.202 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.830 6.117 2.252 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.775 7.170 1.178 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -4.158 8.142 2.536 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.803 8.627 0.861 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.251 5.777 -0.148 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -2.212 7.173 -0.522 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.514 5.722 0.235 1.00 0.85 H new ATOM 306 N THR A 19 1.161 6.660 0.855 1.00 0.42 N ATOM 307 CA THR A 19 1.866 5.912 -0.171 1.00 0.50 C ATOM 308 C THR A 19 2.739 4.828 0.461 1.00 0.55 C ATOM 309 O THR A 19 2.893 3.743 -0.103 1.00 0.62 O ATOM 310 CB THR A 19 2.713 6.851 -1.038 1.00 0.59 C ATOM 311 OG1 THR A 19 1.892 7.796 -1.702 1.00 0.59 O ATOM 312 CG2 THR A 19 3.529 6.133 -2.094 1.00 0.73 C ATOM 0 H THR A 19 1.391 7.653 0.887 1.00 0.42 H new ATOM 0 HA THR A 19 1.129 5.429 -0.812 1.00 0.50 H new ATOM 0 HB THR A 19 3.399 7.336 -0.344 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.722 8.556 -1.108 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.102 6.861 -2.668 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.211 5.432 -1.613 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.861 5.589 -2.762 1.00 0.73 H new ATOM 320 N LEU A 20 3.289 5.119 1.647 1.00 0.54 N ATOM 321 CA LEU A 20 4.121 4.154 2.362 1.00 0.63 C ATOM 322 C LEU A 20 3.280 2.947 2.773 1.00 0.62 C ATOM 323 O LEU A 20 3.755 1.811 2.760 1.00 0.71 O ATOM 324 CB LEU A 20 4.754 4.802 3.597 1.00 0.64 C ATOM 325 CG LEU A 20 5.896 4.008 4.237 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.176 4.170 3.431 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.110 4.453 5.676 1.00 0.87 C ATOM 0 H LEU A 20 3.171 6.012 2.126 1.00 0.54 H new ATOM 0 HA LEU A 20 4.920 3.822 1.699 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.129 5.787 3.319 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.977 4.957 4.345 1.00 0.64 H new ATOM 0 HG LEU A 20 5.624 2.952 4.239 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.977 3.599 3.901 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.016 3.804 2.417 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.454 5.223 3.397 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.925 3.879 6.117 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.361 5.514 5.695 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.197 4.286 6.248 1.00 0.87 H new ATOM 339 N HIS A 21 2.020 3.214 3.124 1.00 0.53 N ATOM 340 CA HIS A 21 1.083 2.182 3.528 1.00 0.53 C ATOM 341 C HIS A 21 0.820 1.196 2.396 1.00 0.54 C ATOM 342 O HIS A 21 0.840 -0.014 2.591 1.00 0.60 O ATOM 343 CB HIS A 21 -0.246 2.838 3.958 1.00 0.47 C ATOM 344 CG HIS A 21 -1.423 2.570 3.051 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.277 3.544 2.601 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.881 1.407 2.514 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.204 2.955 1.837 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.007 1.662 1.752 1.00 0.47 N ATOM 0 H HIS A 21 1.627 4.155 3.134 1.00 0.53 H new ATOM 0 HA HIS A 21 1.519 1.632 4.362 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.495 2.491 4.961 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.096 3.916 4.022 1.00 0.47 H new ATOM 0 HD2 HIS A 21 -1.434 0.435 2.660 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.013 3.479 1.351 1.00 0.88 H new ATOM 0 HE2 HIS A 21 -3.567 0.986 1.233 1.00 0.47 H new ATOM 356 N ILE A 22 0.515 1.742 1.226 1.00 0.51 N ATOM 357 CA ILE A 22 0.169 0.936 0.054 1.00 0.54 C ATOM 358 C ILE A 22 1.215 -0.142 -0.257 1.00 0.63 C ATOM 359 O ILE A 22 0.909 -1.119 -0.943 1.00 0.70 O ATOM 360 CB ILE A 22 -0.111 1.813 -1.189 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.986 3.014 -0.814 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.822 1.001 -2.260 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.694 4.249 -1.623 1.00 0.51 C ATOM 0 H ILE A 22 0.499 2.748 1.059 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.754 0.417 0.312 1.00 0.54 H new ATOM 0 HB ILE A 22 0.846 2.167 -1.573 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.034 2.744 -0.944 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.844 3.240 0.243 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.012 1.632 -3.128 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.196 0.159 -2.554 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.768 0.630 -1.867 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.351 5.058 -1.303 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.345 4.545 -1.474 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.864 4.041 -2.679 1.00 0.51 H new ATOM 375 N LEU A 23 2.428 0.006 0.284 1.00 0.65 N ATOM 376 CA LEU A 23 3.471 -0.997 0.088 1.00 0.75 C ATOM 377 C LEU A 23 3.016 -2.352 0.655 1.00 0.79 C ATOM 378 O LEU A 23 3.456 -3.405 0.193 1.00 0.86 O ATOM 379 CB LEU A 23 4.776 -0.543 0.747 1.00 0.84 C ATOM 380 CG LEU A 23 5.792 -1.649 1.051 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.413 -2.180 -0.233 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.871 -1.131 1.992 1.00 1.27 C ATOM 0 H LEU A 23 2.707 0.804 0.855 1.00 0.65 H new ATOM 0 HA LEU A 23 3.652 -1.114 -0.981 1.00 0.75 H new ATOM 0 HB2 LEU A 23 5.252 0.192 0.098 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.532 -0.034 1.680 1.00 0.84 H new ATOM 0 HG LEU A 23 5.269 -2.471 1.540 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.131 -2.964 0.007 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.631 -2.588 -0.874 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.922 -1.369 -0.753 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.586 -1.927 2.199 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.388 -0.292 1.526 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.413 -0.803 2.925 1.00 1.27 H new ATOM 394 N LEU A 24 2.111 -2.309 1.649 1.00 0.77 N ATOM 395 CA LEU A 24 1.570 -3.522 2.271 1.00 0.85 C ATOM 396 C LEU A 24 0.891 -4.411 1.229 1.00 0.79 C ATOM 397 O LEU A 24 1.042 -5.634 1.249 1.00 0.83 O ATOM 398 CB LEU A 24 0.547 -3.170 3.365 1.00 0.91 C ATOM 399 CG LEU A 24 1.000 -2.139 4.406 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.165 -1.234 4.803 1.00 1.74 C ATOM 401 CD2 LEU A 24 1.576 -2.836 5.631 1.00 1.80 C ATOM 0 H LEU A 24 1.740 -1.442 2.037 1.00 0.77 H new ATOM 0 HA LEU A 24 2.407 -4.059 2.717 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.356 -2.796 2.883 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.274 -4.087 3.887 1.00 0.91 H new ATOM 0 HG LEU A 24 1.781 -1.521 3.963 1.00 1.22 H new ATOM 0 HD11 LEU A 24 0.174 -0.508 5.542 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.535 -0.709 3.922 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -0.966 -1.838 5.228 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.892 -2.089 6.359 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.815 -3.477 6.076 1.00 1.80 H new ATOM 0 HD23 LEU A 24 2.433 -3.441 5.336 1.00 1.80 H new