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 153:sc= -2.67! USER MOD Set 1.2: A 8 CYS SG : rot -63:sc= -4.51! 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= -7.62! C(o=-15!,f=-18!) 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= -0.767 X(o=-0.77,f=-0.71) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.979 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.241 9.283 -0.676 1.00 0.50 N ATOM 65 CA ALA A 4 -7.051 8.077 -0.532 1.00 0.42 C ATOM 66 C ALA A 4 -6.485 6.944 -1.387 1.00 0.41 C ATOM 67 O ALA A 4 -6.096 7.160 -2.536 1.00 0.55 O ATOM 68 CB ALA A 4 -8.498 8.358 -0.912 1.00 0.49 C ATOM 0 HA ALA A 4 -7.022 7.767 0.513 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.087 7.448 -0.799 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.901 9.134 -0.262 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.544 8.693 -1.948 1.00 0.49 H new ATOM 74 N CYS A 5 -6.436 5.738 -0.819 1.00 0.36 N ATOM 75 CA CYS A 5 -5.910 4.577 -1.534 1.00 0.37 C ATOM 76 C CYS A 5 -6.857 4.134 -2.646 1.00 0.45 C ATOM 77 O CYS A 5 -8.070 4.053 -2.446 1.00 0.50 O ATOM 78 CB CYS A 5 -5.678 3.413 -0.569 1.00 0.38 C ATOM 79 SG CYS A 5 -4.408 2.245 -1.109 1.00 0.40 S ATOM 0 H CYS A 5 -6.753 5.541 0.130 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.961 4.871 -1.982 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.397 3.814 0.405 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.616 2.875 -0.434 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.878 1.669 -0.071 1.00 0.40 H new ATOM 85 N PRO A 6 -6.309 3.830 -3.838 1.00 0.49 N ATOM 86 CA PRO A 6 -7.106 3.380 -4.984 1.00 0.59 C ATOM 87 C PRO A 6 -7.579 1.930 -4.836 1.00 0.60 C ATOM 88 O PRO A 6 -8.515 1.505 -5.516 1.00 0.67 O ATOM 89 CB PRO A 6 -6.133 3.509 -6.156 1.00 0.63 C ATOM 90 CG PRO A 6 -4.785 3.322 -5.548 1.00 0.56 C ATOM 91 CD PRO A 6 -4.868 3.893 -4.158 1.00 0.48 C ATOM 0 HA PRO A 6 -8.020 3.962 -5.101 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.331 2.757 -6.920 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.219 4.483 -6.637 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.514 2.267 -5.520 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.020 3.832 -6.133 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.275 3.313 -3.451 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.494 4.916 -4.123 1.00 0.48 H new ATOM 99 N GLU A 7 -6.925 1.174 -3.946 1.00 0.56 N ATOM 100 CA GLU A 7 -7.274 -0.225 -3.715 1.00 0.62 C ATOM 101 C GLU A 7 -8.120 -0.391 -2.452 1.00 0.64 C ATOM 102 O GLU A 7 -9.154 -1.060 -2.478 1.00 0.74 O ATOM 103 CB GLU A 7 -6.003 -1.075 -3.605 1.00 0.64 C ATOM 104 CG GLU A 7 -6.132 -2.451 -4.239 1.00 1.05 C ATOM 105 CD GLU A 7 -6.887 -3.432 -3.361 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.266 -4.006 -2.442 1.00 1.92 O ATOM 107 OE2 GLU A 7 -8.099 -3.625 -3.593 1.00 2.44 O ATOM 0 H GLU A 7 -6.150 1.512 -3.375 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.866 -0.564 -4.565 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.178 -0.542 -4.078 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.745 -1.192 -2.553 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.644 -2.359 -5.197 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.137 -2.846 -4.446 1.00 1.05 H new ATOM 114 N CYS A 8 -7.674 0.214 -1.347 1.00 0.56 N ATOM 115 CA CYS A 8 -8.392 0.119 -0.077 1.00 0.60 C ATOM 116 C CYS A 8 -9.042 1.452 0.300 1.00 0.55 C ATOM 117 O CYS A 8 -8.822 2.471 -0.356 1.00 0.52 O ATOM 118 CB CYS A 8 -7.441 -0.341 1.029 1.00 0.62 C ATOM 119 SG CYS A 8 -6.265 0.920 1.563 1.00 0.51 S ATOM 0 H CYS A 8 -6.821 0.773 -1.308 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.188 -0.616 -0.194 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.029 -0.661 1.889 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.888 -1.213 0.679 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.482 1.231 0.573 1.00 0.51 H new ATOM 125 N PRO A 9 -9.872 1.450 1.359 1.00 0.60 N ATOM 126 CA PRO A 9 -10.580 2.641 1.825 1.00 0.60 C ATOM 127 C PRO A 9 -9.807 3.468 2.864 1.00 0.53 C ATOM 128 O PRO A 9 -10.418 4.196 3.651 1.00 0.61 O ATOM 129 CB PRO A 9 -11.839 2.037 2.443 1.00 0.71 C ATOM 130 CG PRO A 9 -11.408 0.708 2.979 1.00 0.74 C ATOM 131 CD PRO A 9 -10.206 0.270 2.173 1.00 0.69 C ATOM 0 HA PRO A 9 -10.753 3.353 1.018 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.234 2.673 3.235 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.629 1.926 1.700 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.155 0.783 4.037 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.214 -0.021 2.895 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.376 -0.017 2.819 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.437 -0.593 1.548 1.00 0.69 H new ATOM 139 N LYS A 10 -8.472 3.378 2.864 1.00 0.45 N ATOM 140 CA LYS A 10 -7.664 4.145 3.812 1.00 0.40 C ATOM 141 C LYS A 10 -7.469 5.575 3.318 1.00 0.36 C ATOM 142 O LYS A 10 -7.450 5.836 2.113 1.00 0.45 O ATOM 143 CB LYS A 10 -6.296 3.492 4.054 1.00 0.42 C ATOM 144 CG LYS A 10 -6.372 2.047 4.522 1.00 0.59 C ATOM 145 CD LYS A 10 -5.016 1.542 4.990 1.00 0.95 C ATOM 146 CE LYS A 10 -4.859 0.049 4.743 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.619 -0.491 5.370 1.00 2.02 N ATOM 0 H LYS A 10 -7.936 2.789 2.226 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.206 4.159 4.758 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.717 3.534 3.131 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.753 4.076 4.798 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.093 1.964 5.335 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -6.735 1.418 3.709 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -4.226 2.083 4.469 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -4.897 1.750 6.053 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.726 -0.478 5.141 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.836 -0.141 3.670 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.549 -1.511 5.179 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -2.789 -0.006 4.972 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.652 -0.333 6.397 1.00 2.02 H new ATOM 161 N ARG A 11 -7.322 6.493 4.266 1.00 0.35 N ATOM 162 CA ARG A 11 -7.124 7.906 3.966 1.00 0.36 C ATOM 163 C ARG A 11 -6.044 8.489 4.869 1.00 0.40 C ATOM 164 O ARG A 11 -6.003 8.197 6.066 1.00 0.48 O ATOM 165 CB ARG A 11 -8.427 8.678 4.151 1.00 0.44 C ATOM 166 CG ARG A 11 -9.602 8.105 3.370 1.00 0.53 C ATOM 167 CD ARG A 11 -10.929 8.645 3.882 1.00 1.11 C ATOM 168 NE ARG A 11 -11.890 7.576 4.155 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.889 6.830 5.264 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.976 7.026 6.213 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.807 5.883 5.425 1.00 2.89 N ATOM 0 H ARG A 11 -7.337 6.279 5.263 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.807 7.997 2.927 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.681 8.693 5.211 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.271 9.713 3.846 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.492 8.350 2.314 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.596 7.018 3.448 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.759 9.220 4.792 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.349 9.330 3.146 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.607 7.388 3.454 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.268 7.751 6.098 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.984 6.451 7.055 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.510 5.727 4.703 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.808 5.312 6.270 1.00 2.89 H new ATOM 185 N PHE A 12 -5.156 9.289 4.287 1.00 0.44 N ATOM 186 CA PHE A 12 -4.056 9.885 5.042 1.00 0.53 C ATOM 187 C PHE A 12 -3.877 11.360 4.695 1.00 0.62 C ATOM 188 O PHE A 12 -4.099 11.771 3.555 1.00 0.66 O ATOM 189 CB PHE A 12 -2.751 9.132 4.766 1.00 0.56 C ATOM 190 CG PHE A 12 -2.835 7.633 4.938 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.757 6.888 4.219 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.981 6.968 5.804 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.828 5.523 4.354 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.050 5.592 5.946 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.976 4.871 5.217 1.00 0.47 C ATOM 0 H PHE A 12 -5.175 9.540 3.298 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.304 9.808 6.101 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.431 9.349 3.747 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.978 9.517 5.431 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.431 7.390 3.541 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.255 7.528 6.374 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.552 4.961 3.783 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.381 5.084 6.625 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.031 3.798 5.324 1.00 0.47 H new ATOM 205 N MET A 13 -3.460 12.146 5.685 1.00 0.69 N ATOM 206 CA MET A 13 -3.231 13.577 5.490 1.00 0.79 C ATOM 207 C MET A 13 -1.948 13.823 4.693 1.00 0.70 C ATOM 208 O MET A 13 -1.830 14.827 3.990 1.00 0.76 O ATOM 209 CB MET A 13 -3.156 14.297 6.840 1.00 0.91 C ATOM 210 CG MET A 13 -4.514 14.524 7.484 1.00 1.48 C ATOM 211 SD MET A 13 -4.389 15.238 9.136 1.00 1.96 S ATOM 212 CE MET A 13 -4.634 13.784 10.153 1.00 3.12 C ATOM 0 H MET A 13 -3.273 11.816 6.632 1.00 0.69 H new ATOM 0 HA MET A 13 -4.071 13.977 4.922 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.534 13.714 7.519 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.663 15.259 6.702 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.106 15.185 6.851 1.00 1.48 H new ATOM 0 HG3 MET A 13 -5.048 13.575 7.542 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.584 14.063 11.205 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.611 13.350 9.939 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.856 13.052 9.935 1.00 3.12 H new ATOM 222 N ARG A 14 -0.991 12.895 4.804 1.00 0.58 N ATOM 223 CA ARG A 14 0.279 13.006 4.092 1.00 0.52 C ATOM 224 C ARG A 14 0.275 12.141 2.834 1.00 0.48 C ATOM 225 O ARG A 14 -0.506 11.193 2.722 1.00 0.48 O ATOM 226 CB ARG A 14 1.438 12.590 5.000 1.00 0.51 C ATOM 227 CG ARG A 14 1.717 13.572 6.126 1.00 0.65 C ATOM 228 CD ARG A 14 2.519 12.929 7.248 1.00 1.57 C ATOM 229 NE ARG A 14 3.944 12.837 6.922 1.00 2.36 N ATOM 230 CZ ARG A 14 4.927 12.904 7.826 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.653 13.058 9.120 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.192 12.811 7.432 1.00 4.38 N ATOM 0 H ARG A 14 -1.076 12.059 5.382 1.00 0.58 H new ATOM 0 HA ARG A 14 0.410 14.048 3.799 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.219 11.612 5.429 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.339 12.478 4.396 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.263 14.430 5.734 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.774 13.949 6.522 1.00 0.65 H new ATOM 0 HD2 ARG A 14 2.393 13.509 8.162 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.128 11.931 7.447 1.00 1.57 H new ATOM 0 HE ARG A 14 4.203 12.714 5.943 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.684 13.126 9.432 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.412 13.108 9.800 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.411 12.689 6.443 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.945 12.862 8.118 1.00 4.38 H new ATOM 246 N SER A 15 1.156 12.472 1.893 1.00 0.50 N ATOM 247 CA SER A 15 1.263 11.727 0.642 1.00 0.55 C ATOM 248 C SER A 15 2.315 10.621 0.749 1.00 0.51 C ATOM 249 O SER A 15 2.085 9.493 0.312 1.00 0.54 O ATOM 250 CB SER A 15 1.585 12.672 -0.513 1.00 0.66 C ATOM 251 OG SER A 15 2.533 12.115 -1.409 1.00 0.69 O ATOM 0 H SER A 15 1.807 13.253 1.974 1.00 0.50 H new ATOM 0 HA SER A 15 0.302 11.253 0.444 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.669 12.907 -1.055 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.970 13.611 -0.116 1.00 0.66 H new ATOM 0 HG SER A 15 2.710 12.750 -2.134 1.00 0.69 H new ATOM 257 N ASP A 16 3.469 10.954 1.336 1.00 0.49 N ATOM 258 CA ASP A 16 4.556 9.990 1.502 1.00 0.53 C ATOM 259 C ASP A 16 4.174 8.897 2.496 1.00 0.48 C ATOM 260 O ASP A 16 4.337 7.709 2.211 1.00 0.52 O ATOM 261 CB ASP A 16 5.833 10.695 1.969 1.00 0.59 C ATOM 262 CG ASP A 16 7.074 10.156 1.284 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.610 9.128 1.751 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.511 10.761 0.284 1.00 1.27 O ATOM 0 H ASP A 16 3.672 11.884 1.703 1.00 0.49 H new ATOM 0 HA ASP A 16 4.740 9.526 0.533 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.748 11.764 1.772 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.936 10.577 3.048 1.00 0.59 H new ATOM 269 N HIS A 17 3.661 9.304 3.660 1.00 0.44 N ATOM 270 CA HIS A 17 3.249 8.354 4.692 1.00 0.44 C ATOM 271 C HIS A 17 2.170 7.416 4.162 1.00 0.38 C ATOM 272 O HIS A 17 2.222 6.206 4.393 1.00 0.42 O ATOM 273 CB HIS A 17 2.731 9.091 5.928 1.00 0.48 C ATOM 274 CG HIS A 17 3.787 9.391 6.942 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.499 9.693 8.254 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.136 9.444 6.833 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.620 9.920 8.908 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.630 9.775 8.071 1.00 0.76 N ATOM 0 H HIS A 17 3.522 10.283 3.909 1.00 0.44 H new ATOM 0 HA HIS A 17 4.122 7.764 4.972 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.267 10.026 5.613 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.951 8.490 6.397 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.715 9.260 5.940 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.699 10.181 9.953 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.616 9.890 8.305 1.00 0.76 H new ATOM 287 N LEU A 18 1.200 7.980 3.441 1.00 0.35 N ATOM 288 CA LEU A 18 0.117 7.192 2.864 1.00 0.35 C ATOM 289 C LEU A 18 0.672 6.124 1.935 1.00 0.37 C ATOM 290 O LEU A 18 0.275 4.960 2.008 1.00 0.39 O ATOM 291 CB LEU A 18 -0.840 8.091 2.090 1.00 0.44 C ATOM 292 CG LEU A 18 -2.160 7.439 1.687 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.245 8.489 1.552 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.004 6.664 0.393 1.00 0.85 C ATOM 0 H LEU A 18 1.145 8.979 3.244 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.424 6.710 3.679 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.058 8.971 2.696 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.336 8.441 1.189 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.450 6.737 2.469 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.181 8.010 1.264 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.377 9.000 2.506 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.958 9.213 0.789 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.957 6.208 0.125 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.690 7.341 -0.401 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.253 5.885 0.524 1.00 0.85 H new ATOM 306 N THR A 19 1.597 6.528 1.065 1.00 0.42 N ATOM 307 CA THR A 19 2.210 5.602 0.128 1.00 0.50 C ATOM 308 C THR A 19 2.972 4.512 0.880 1.00 0.55 C ATOM 309 O THR A 19 3.018 3.363 0.437 1.00 0.62 O ATOM 310 CB THR A 19 3.147 6.340 -0.836 1.00 0.59 C ATOM 311 OG1 THR A 19 2.455 7.370 -1.523 1.00 0.59 O ATOM 312 CG2 THR A 19 3.773 5.435 -1.878 1.00 0.73 C ATOM 0 H THR A 19 1.934 7.488 0.994 1.00 0.42 H new ATOM 0 HA THR A 19 1.418 5.135 -0.458 1.00 0.50 H new ATOM 0 HB THR A 19 3.940 6.747 -0.208 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.292 8.119 -0.912 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.424 6.022 -2.526 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.358 4.660 -1.383 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.988 4.971 -2.476 1.00 0.73 H new ATOM 320 N LEU A 20 3.546 4.872 2.037 1.00 0.54 N ATOM 321 CA LEU A 20 4.275 3.912 2.862 1.00 0.63 C ATOM 322 C LEU A 20 3.357 2.748 3.234 1.00 0.62 C ATOM 323 O LEU A 20 3.794 1.601 3.324 1.00 0.71 O ATOM 324 CB LEU A 20 4.817 4.588 4.126 1.00 0.64 C ATOM 325 CG LEU A 20 5.904 3.807 4.866 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.210 3.833 4.085 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.106 4.371 6.266 1.00 0.87 C ATOM 0 H LEU A 20 3.517 5.818 2.417 1.00 0.54 H new ATOM 0 HA LEU A 20 5.121 3.530 2.291 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.216 5.565 3.854 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.987 4.762 4.811 1.00 0.64 H new ATOM 0 HG LEU A 20 5.581 2.770 4.956 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.970 3.272 4.628 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.057 3.381 3.105 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.540 4.865 3.961 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.883 3.803 6.778 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.406 5.417 6.197 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.174 4.297 6.826 1.00 0.87 H new ATOM 339 N HIS A 21 2.072 3.062 3.427 1.00 0.53 N ATOM 340 CA HIS A 21 1.067 2.067 3.760 1.00 0.53 C ATOM 341 C HIS A 21 0.840 1.121 2.595 1.00 0.54 C ATOM 342 O HIS A 21 0.808 -0.091 2.762 1.00 0.60 O ATOM 343 CB HIS A 21 -0.260 2.769 4.128 1.00 0.47 C ATOM 344 CG HIS A 21 -1.434 2.441 3.237 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.331 3.376 2.777 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.864 1.249 2.744 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.259 2.736 2.056 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.018 1.446 2.005 1.00 0.47 N ATOM 0 H HIS A 21 1.708 4.012 3.355 1.00 0.53 H new ATOM 0 HA HIS A 21 1.422 1.488 4.612 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.519 2.505 5.153 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.099 3.847 4.107 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.295 4.380 2.954 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.380 0.297 2.904 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.098 3.218 1.577 1.00 0.88 H new ATOM 356 N ILE A 22 0.642 1.700 1.422 1.00 0.51 N ATOM 357 CA ILE A 22 0.360 0.927 0.216 1.00 0.54 C ATOM 358 C ILE A 22 1.516 -0.001 -0.183 1.00 0.63 C ATOM 359 O ILE A 22 1.380 -0.794 -1.116 1.00 0.70 O ATOM 360 CB ILE A 22 -0.038 1.841 -0.969 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.934 2.989 -0.488 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.776 1.041 -2.032 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.667 4.298 -1.182 1.00 0.51 C ATOM 0 H ILE A 22 0.671 2.709 1.276 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.491 0.291 0.462 1.00 0.54 H new ATOM 0 HB ILE A 22 0.876 2.254 -1.397 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.977 2.713 -0.642 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.794 3.122 0.585 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.049 1.698 -2.858 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.131 0.244 -2.401 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.678 0.607 -1.600 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.338 5.062 -0.789 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.366 4.598 -1.007 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.835 4.183 -2.253 1.00 0.51 H new ATOM 375 N LEU A 23 2.639 0.066 0.541 1.00 0.65 N ATOM 376 CA LEU A 23 3.773 -0.809 0.261 1.00 0.75 C ATOM 377 C LEU A 23 3.404 -2.266 0.563 1.00 0.79 C ATOM 378 O LEU A 23 3.874 -3.180 -0.114 1.00 0.86 O ATOM 379 CB LEU A 23 4.996 -0.394 1.086 1.00 0.84 C ATOM 380 CG LEU A 23 6.100 0.319 0.301 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.705 1.761 0.012 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.414 0.267 1.065 1.00 1.27 C ATOM 0 H LEU A 23 2.782 0.712 1.317 1.00 0.65 H new ATOM 0 HA LEU A 23 4.023 -0.718 -0.796 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.665 0.260 1.893 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.420 -1.284 1.551 1.00 0.84 H new ATOM 0 HG LEU A 23 6.234 -0.196 -0.650 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.502 2.252 -0.547 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.787 1.776 -0.576 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.542 2.289 0.952 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.188 0.778 0.493 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.293 0.757 2.031 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.704 -0.772 1.220 1.00 1.27 H new ATOM 394 N LEU A 24 2.551 -2.474 1.580 1.00 0.77 N ATOM 395 CA LEU A 24 2.121 -3.830 1.952 1.00 0.85 C ATOM 396 C LEU A 24 1.094 -4.400 0.964 1.00 0.79 C ATOM 397 O LEU A 24 0.900 -5.616 0.907 1.00 0.83 O ATOM 398 CB LEU A 24 1.543 -3.889 3.375 1.00 0.91 C ATOM 399 CG LEU A 24 0.818 -2.643 3.883 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.522 -2.459 3.176 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.625 -2.743 5.383 1.00 1.80 C ATOM 0 H LEU A 24 2.151 -1.730 2.152 1.00 0.77 H new ATOM 0 HA LEU A 24 3.022 -4.443 1.917 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.849 -4.728 3.424 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.359 -4.110 4.063 1.00 0.91 H new ATOM 0 HG LEU A 24 1.429 -1.768 3.660 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.015 -1.565 3.558 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.356 -2.352 2.104 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.153 -3.328 3.361 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.108 -1.854 5.743 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.031 -3.627 5.615 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.597 -2.820 5.871 1.00 1.80 H new