USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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= -3.64! USER MOD Set 1.2: A 8 CYS SG : rot -59:sc= -3.96! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.82! C(o=-17!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ -108:sc= 0.571 (180deg=-0.057) 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= -0.223 K(o=-0.22,f=-0.88) USER MOD Single : A 19 THR OG1 : rot 76:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.470 9.259 -0.743 1.00 0.50 N ATOM 65 CA ALA A 4 -7.243 8.023 -0.655 1.00 0.42 C ATOM 66 C ALA A 4 -6.622 6.933 -1.527 1.00 0.41 C ATOM 67 O ALA A 4 -6.247 7.183 -2.675 1.00 0.55 O ATOM 68 CB ALA A 4 -8.687 8.270 -1.064 1.00 0.49 C ATOM 0 HA ALA A 4 -7.227 7.683 0.381 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.250 7.339 -0.993 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.131 9.014 -0.402 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.717 8.635 -2.091 1.00 0.49 H new ATOM 74 N CYS A 5 -6.507 5.724 -0.974 1.00 0.36 N ATOM 75 CA CYS A 5 -5.923 4.597 -1.702 1.00 0.37 C ATOM 76 C CYS A 5 -6.847 4.114 -2.820 1.00 0.45 C ATOM 77 O CYS A 5 -8.060 4.011 -2.633 1.00 0.50 O ATOM 78 CB CYS A 5 -5.629 3.438 -0.745 1.00 0.38 C ATOM 79 SG CYS A 5 -4.351 2.300 -1.329 1.00 0.40 S ATOM 0 H CYS A 5 -6.810 5.501 -0.026 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.992 4.944 -2.151 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.324 3.846 0.219 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.549 2.878 -0.577 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.778 1.731 -0.310 1.00 0.40 H new ATOM 85 N PRO A 6 -6.279 3.798 -4.002 1.00 0.49 N ATOM 86 CA PRO A 6 -7.056 3.308 -5.145 1.00 0.59 C ATOM 87 C PRO A 6 -7.490 1.847 -4.974 1.00 0.60 C ATOM 88 O PRO A 6 -8.413 1.386 -5.648 1.00 0.67 O ATOM 89 CB PRO A 6 -6.080 3.448 -6.314 1.00 0.63 C ATOM 90 CG PRO A 6 -4.731 3.306 -5.698 1.00 0.56 C ATOM 91 CD PRO A 6 -4.836 3.883 -4.311 1.00 0.48 C ATOM 0 HA PRO A 6 -7.986 3.861 -5.278 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.253 2.681 -7.069 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.190 4.413 -6.809 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.429 2.259 -5.662 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.979 3.835 -6.283 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.240 3.316 -3.596 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.480 4.913 -4.278 1.00 0.48 H new ATOM 99 N GLU A 7 -6.817 1.128 -4.068 1.00 0.56 N ATOM 100 CA GLU A 7 -7.125 -0.274 -3.805 1.00 0.62 C ATOM 101 C GLU A 7 -8.020 -0.419 -2.574 1.00 0.64 C ATOM 102 O GLU A 7 -9.023 -1.133 -2.609 1.00 0.74 O ATOM 103 CB GLU A 7 -5.831 -1.062 -3.593 1.00 0.64 C ATOM 104 CG GLU A 7 -5.322 -1.758 -4.843 1.00 1.05 C ATOM 105 CD GLU A 7 -3.876 -2.199 -4.712 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.637 -3.297 -4.164 1.00 1.92 O ATOM 107 OE2 GLU A 7 -2.983 -1.446 -5.151 1.00 2.44 O ATOM 0 H GLU A 7 -6.053 1.500 -3.505 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.658 -0.671 -4.669 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.060 -0.384 -3.227 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.995 -1.808 -2.815 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.946 -2.627 -5.051 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.418 -1.085 -5.695 1.00 1.05 H new ATOM 114 N CYS A 8 -7.641 0.255 -1.486 1.00 0.56 N ATOM 115 CA CYS A 8 -8.399 0.194 -0.238 1.00 0.60 C ATOM 116 C CYS A 8 -8.990 1.556 0.125 1.00 0.55 C ATOM 117 O CYS A 8 -8.671 2.571 -0.492 1.00 0.52 O ATOM 118 CB CYS A 8 -7.502 -0.301 0.894 1.00 0.62 C ATOM 119 SG CYS A 8 -6.250 0.892 1.417 1.00 0.51 S ATOM 0 H CYS A 8 -6.813 0.849 -1.446 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.224 -0.504 -0.381 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.125 -0.558 1.751 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.005 -1.217 0.575 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.494 1.200 0.405 1.00 0.51 H new ATOM 125 N PRO A 9 -9.872 1.585 1.138 1.00 0.60 N ATOM 126 CA PRO A 9 -10.525 2.808 1.595 1.00 0.60 C ATOM 127 C PRO A 9 -9.752 3.529 2.707 1.00 0.53 C ATOM 128 O PRO A 9 -10.357 4.062 3.643 1.00 0.61 O ATOM 129 CB PRO A 9 -11.858 2.274 2.115 1.00 0.71 C ATOM 130 CG PRO A 9 -11.547 0.908 2.643 1.00 0.74 C ATOM 131 CD PRO A 9 -10.317 0.416 1.913 1.00 0.69 C ATOM 0 HA PRO A 9 -10.607 3.558 0.809 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.263 2.917 2.897 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.603 2.230 1.320 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.369 0.942 3.718 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.387 0.232 2.481 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.547 0.082 2.608 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.549 -0.428 1.264 1.00 0.69 H new ATOM 139 N LYS A 10 -8.419 3.555 2.603 1.00 0.45 N ATOM 140 CA LYS A 10 -7.594 4.225 3.606 1.00 0.40 C ATOM 141 C LYS A 10 -7.493 5.721 3.309 1.00 0.36 C ATOM 142 O LYS A 10 -7.745 6.163 2.186 1.00 0.45 O ATOM 143 CB LYS A 10 -6.195 3.597 3.683 1.00 0.42 C ATOM 144 CG LYS A 10 -6.201 2.150 4.154 1.00 0.59 C ATOM 145 CD LYS A 10 -6.343 2.053 5.666 1.00 0.95 C ATOM 146 CE LYS A 10 -5.027 2.343 6.372 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.055 3.649 7.090 1.00 2.02 N ATOM 0 H LYS A 10 -7.895 3.124 1.841 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.076 4.095 4.575 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.729 3.648 2.699 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.578 4.188 4.360 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.021 1.615 3.676 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.278 1.662 3.843 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -7.102 2.757 6.007 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.689 1.055 5.936 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.812 1.544 7.081 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.217 2.348 5.642 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.460 4.336 6.584 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.033 4.002 7.131 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.692 3.522 8.056 1.00 2.02 H new ATOM 161 N ARG A 11 -7.129 6.489 4.329 1.00 0.35 N ATOM 162 CA ARG A 11 -6.998 7.942 4.204 1.00 0.36 C ATOM 163 C ARG A 11 -5.888 8.457 5.116 1.00 0.40 C ATOM 164 O ARG A 11 -5.827 8.097 6.293 1.00 0.48 O ATOM 165 CB ARG A 11 -8.326 8.630 4.545 1.00 0.44 C ATOM 166 CG ARG A 11 -9.007 8.072 5.787 1.00 0.53 C ATOM 167 CD ARG A 11 -10.519 8.218 5.712 1.00 1.11 C ATOM 168 NE ARG A 11 -11.155 7.054 5.092 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.468 6.812 5.126 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.293 7.649 5.748 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.956 5.727 4.533 1.00 2.89 N ATOM 0 H ARG A 11 -6.917 6.130 5.260 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.738 8.177 3.172 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.146 9.695 4.689 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.003 8.533 3.696 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.748 7.019 5.902 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.635 8.591 6.670 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.919 8.357 6.716 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.768 9.113 5.142 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.558 6.386 4.604 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.924 8.484 6.204 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.294 7.456 5.769 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.328 5.082 4.054 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.958 5.540 4.557 1.00 2.89 H new ATOM 185 N PHE A 12 -4.994 9.276 4.559 1.00 0.44 N ATOM 186 CA PHE A 12 -3.868 9.807 5.327 1.00 0.53 C ATOM 187 C PHE A 12 -3.681 11.304 5.096 1.00 0.62 C ATOM 188 O PHE A 12 -4.012 11.827 4.029 1.00 0.66 O ATOM 189 CB PHE A 12 -2.581 9.068 4.955 1.00 0.56 C ATOM 190 CG PHE A 12 -2.708 7.565 4.942 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.605 6.940 4.090 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.921 6.779 5.768 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.716 5.572 4.060 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.032 5.401 5.744 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.933 4.799 4.885 1.00 0.47 C ATOM 0 H PHE A 12 -5.027 9.584 3.587 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.091 9.652 6.383 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.257 9.402 3.969 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.798 9.348 5.660 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.226 7.538 3.440 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.214 7.247 6.437 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.419 5.102 3.388 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.417 4.797 6.394 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.022 3.723 4.862 1.00 0.47 H new ATOM 205 N MET A 13 -3.132 11.984 6.103 1.00 0.69 N ATOM 206 CA MET A 13 -2.879 13.421 6.018 1.00 0.79 C ATOM 207 C MET A 13 -1.593 13.706 5.236 1.00 0.70 C ATOM 208 O MET A 13 -1.436 14.783 4.659 1.00 0.76 O ATOM 209 CB MET A 13 -2.780 14.032 7.419 1.00 0.91 C ATOM 210 CG MET A 13 -4.102 14.053 8.172 1.00 1.48 C ATOM 211 SD MET A 13 -4.013 13.201 9.760 1.00 1.96 S ATOM 212 CE MET A 13 -3.160 14.424 10.753 1.00 3.12 C ATOM 0 H MET A 13 -2.854 11.561 6.988 1.00 0.69 H new ATOM 0 HA MET A 13 -3.716 13.877 5.489 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.050 13.469 8.000 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.403 15.051 7.335 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.406 15.087 8.336 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.873 13.588 7.558 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.029 14.043 11.766 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.184 14.632 10.315 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.747 15.342 10.783 1.00 3.12 H new ATOM 222 N ARG A 14 -0.678 12.730 5.218 1.00 0.58 N ATOM 223 CA ARG A 14 0.588 12.871 4.505 1.00 0.52 C ATOM 224 C ARG A 14 0.526 12.168 3.151 1.00 0.48 C ATOM 225 O ARG A 14 -0.252 11.231 2.966 1.00 0.48 O ATOM 226 CB ARG A 14 1.738 12.290 5.338 1.00 0.51 C ATOM 227 CG ARG A 14 1.947 12.985 6.676 1.00 0.65 C ATOM 228 CD ARG A 14 2.177 14.480 6.508 1.00 1.57 C ATOM 229 NE ARG A 14 3.312 14.768 5.629 1.00 2.36 N ATOM 230 CZ ARG A 14 3.445 15.891 4.917 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.517 16.845 4.973 1.00 3.59 N ATOM 232 NH2 ARG A 14 4.514 16.061 4.146 1.00 4.38 N ATOM 0 H ARG A 14 -0.795 11.834 5.691 1.00 0.58 H new ATOM 0 HA ARG A 14 0.768 13.933 4.341 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.545 11.232 5.516 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.660 12.353 4.760 1.00 0.51 H new ATOM 0 HG2 ARG A 14 1.076 12.821 7.311 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.802 12.541 7.186 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.277 14.941 6.100 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.352 14.931 7.485 1.00 1.57 H new ATOM 0 HE ARG A 14 4.049 14.066 5.555 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.695 16.722 5.564 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.629 17.698 4.425 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.230 15.336 4.099 1.00 4.38 H new ATOM 0 HH22 ARG A 14 4.619 16.917 3.601 1.00 4.38 H new ATOM 246 N SER A 15 1.349 12.625 2.210 1.00 0.50 N ATOM 247 CA SER A 15 1.387 12.035 0.875 1.00 0.55 C ATOM 248 C SER A 15 2.396 10.888 0.809 1.00 0.51 C ATOM 249 O SER A 15 2.090 9.814 0.291 1.00 0.54 O ATOM 250 CB SER A 15 1.706 13.103 -0.170 1.00 0.66 C ATOM 251 OG SER A 15 2.600 12.625 -1.164 1.00 0.69 O ATOM 0 H SER A 15 1.997 13.401 2.347 1.00 0.50 H new ATOM 0 HA SER A 15 0.402 11.622 0.656 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.782 13.435 -0.643 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.142 13.972 0.322 1.00 0.66 H new ATOM 0 HG SER A 15 2.777 13.337 -1.814 1.00 0.69 H new ATOM 257 N ASP A 16 3.597 11.124 1.342 1.00 0.49 N ATOM 258 CA ASP A 16 4.650 10.110 1.348 1.00 0.53 C ATOM 259 C ASP A 16 4.295 8.962 2.290 1.00 0.48 C ATOM 260 O ASP A 16 4.348 7.794 1.900 1.00 0.52 O ATOM 261 CB ASP A 16 5.986 10.730 1.756 1.00 0.59 C ATOM 262 CG ASP A 16 7.096 9.700 1.879 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.656 9.303 0.835 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.402 9.289 3.017 1.00 1.14 O ATOM 0 H ASP A 16 3.863 12.009 1.775 1.00 0.49 H new ATOM 0 HA ASP A 16 4.740 9.711 0.338 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.273 11.482 1.021 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.867 11.246 2.709 1.00 0.59 H new ATOM 269 N HIS A 17 3.933 9.304 3.529 1.00 0.44 N ATOM 270 CA HIS A 17 3.562 8.302 4.529 1.00 0.44 C ATOM 271 C HIS A 17 2.419 7.428 4.026 1.00 0.38 C ATOM 272 O HIS A 17 2.437 6.209 4.203 1.00 0.42 O ATOM 273 CB HIS A 17 3.158 8.977 5.840 1.00 0.48 C ATOM 274 CG HIS A 17 4.285 9.675 6.539 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.117 10.397 7.701 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.604 9.763 6.232 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.279 10.900 8.078 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.197 10.529 7.204 1.00 0.76 N ATOM 0 H HIS A 17 3.889 10.267 3.863 1.00 0.44 H new ATOM 0 HA HIS A 17 4.432 7.670 4.707 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.368 9.699 5.636 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.739 8.226 6.509 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.095 9.314 5.381 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.449 11.511 8.952 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.187 10.772 7.245 1.00 0.76 H new ATOM 287 N LEU A 18 1.429 8.057 3.387 1.00 0.35 N ATOM 288 CA LEU A 18 0.287 7.336 2.844 1.00 0.35 C ATOM 289 C LEU A 18 0.744 6.291 1.841 1.00 0.37 C ATOM 290 O LEU A 18 0.322 5.136 1.899 1.00 0.39 O ATOM 291 CB LEU A 18 -0.673 8.304 2.168 1.00 0.44 C ATOM 292 CG LEU A 18 -1.972 7.686 1.668 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.053 8.743 1.609 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.776 7.041 0.307 1.00 0.85 C ATOM 0 H LEU A 18 1.400 9.065 3.236 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.224 6.837 3.667 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.915 9.101 2.871 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.162 8.768 1.325 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.279 6.906 2.364 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.980 8.296 1.251 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.211 9.158 2.605 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.747 9.538 0.929 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.718 6.607 -0.029 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.448 7.795 -0.409 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.021 6.258 0.381 1.00 0.85 H new ATOM 306 N THR A 19 1.615 6.704 0.923 1.00 0.42 N ATOM 307 CA THR A 19 2.133 5.799 -0.086 1.00 0.50 C ATOM 308 C THR A 19 2.912 4.660 0.573 1.00 0.55 C ATOM 309 O THR A 19 2.920 3.534 0.072 1.00 0.62 O ATOM 310 CB THR A 19 3.021 6.548 -1.085 1.00 0.59 C ATOM 311 OG1 THR A 19 2.351 7.687 -1.597 1.00 0.59 O ATOM 312 CG2 THR A 19 3.445 5.701 -2.266 1.00 0.73 C ATOM 0 H THR A 19 1.973 7.657 0.861 1.00 0.42 H new ATOM 0 HA THR A 19 1.290 5.376 -0.632 1.00 0.50 H new ATOM 0 HB THR A 19 3.910 6.830 -0.521 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.351 8.397 -0.922 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.071 6.294 -2.933 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.008 4.838 -1.911 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.561 5.361 -2.806 1.00 0.73 H new ATOM 320 N LEU A 20 3.543 4.957 1.719 1.00 0.54 N ATOM 321 CA LEU A 20 4.293 3.949 2.464 1.00 0.63 C ATOM 322 C LEU A 20 3.359 2.815 2.888 1.00 0.62 C ATOM 323 O LEU A 20 3.765 1.654 2.952 1.00 0.71 O ATOM 324 CB LEU A 20 4.962 4.578 3.692 1.00 0.64 C ATOM 325 CG LEU A 20 6.169 3.814 4.237 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.426 4.177 3.459 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.355 4.099 5.720 1.00 0.87 C ATOM 0 H LEU A 20 3.546 5.884 2.144 1.00 0.54 H new ATOM 0 HA LEU A 20 5.073 3.542 1.820 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.277 5.589 3.436 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.220 4.667 4.485 1.00 0.64 H new ATOM 0 HG LEU A 20 5.986 2.747 4.113 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.275 3.624 3.861 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.290 3.921 2.408 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.614 5.247 3.550 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.219 3.547 6.091 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.516 5.167 5.868 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.464 3.788 6.265 1.00 0.87 H new ATOM 339 N HIS A 21 2.098 3.167 3.155 1.00 0.53 N ATOM 340 CA HIS A 21 1.081 2.204 3.546 1.00 0.53 C ATOM 341 C HIS A 21 0.825 1.207 2.429 1.00 0.54 C ATOM 342 O HIS A 21 0.736 0.009 2.657 1.00 0.60 O ATOM 343 CB HIS A 21 -0.228 2.945 3.888 1.00 0.47 C ATOM 344 CG HIS A 21 -1.390 2.656 2.966 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.180 3.628 2.401 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.898 1.471 2.533 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.126 3.018 1.674 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.996 1.711 1.721 1.00 0.47 N ATOM 0 H HIS A 21 1.760 4.128 3.104 1.00 0.53 H new ATOM 0 HA HIS A 21 1.436 1.660 4.421 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.519 2.685 4.906 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.033 4.017 3.876 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.066 4.635 2.515 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.507 0.496 2.783 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.896 3.534 1.120 1.00 0.88 H new ATOM 356 N ILE A 22 0.664 1.734 1.226 1.00 0.51 N ATOM 357 CA ILE A 22 0.360 0.920 0.051 1.00 0.54 C ATOM 358 C ILE A 22 1.467 -0.094 -0.283 1.00 0.63 C ATOM 359 O ILE A 22 1.311 -0.903 -1.201 1.00 0.70 O ATOM 360 CB ILE A 22 0.035 1.806 -1.176 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.861 2.980 -0.757 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.667 0.992 -2.254 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.582 4.256 -1.504 1.00 0.51 C ATOM 0 H ILE A 22 0.739 2.733 1.033 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.527 0.339 0.305 1.00 0.54 H new ATOM 0 HB ILE A 22 0.973 2.190 -1.577 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.904 2.701 -0.910 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.732 3.160 0.310 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.887 1.632 -3.108 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.020 0.174 -2.571 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.597 0.586 -1.856 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.255 5.038 -1.152 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.450 4.560 -1.331 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.739 4.095 -2.571 1.00 0.51 H new ATOM 375 N LEU A 23 2.564 -0.082 0.480 1.00 0.65 N ATOM 376 CA LEU A 23 3.648 -1.034 0.269 1.00 0.75 C ATOM 377 C LEU A 23 3.210 -2.443 0.682 1.00 0.79 C ATOM 378 O LEU A 23 3.617 -3.428 0.065 1.00 0.86 O ATOM 379 CB LEU A 23 4.892 -0.619 1.056 1.00 0.84 C ATOM 380 CG LEU A 23 6.195 -0.608 0.254 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.221 0.571 -0.708 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.394 -0.563 1.192 1.00 1.27 C ATOM 0 H LEU A 23 2.721 0.575 1.245 1.00 0.65 H new ATOM 0 HA LEU A 23 3.895 -1.039 -0.793 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.728 0.378 1.466 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.010 -1.296 1.902 1.00 0.84 H new ATOM 0 HG LEU A 23 6.249 -1.526 -0.331 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.155 0.562 -1.269 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.382 0.495 -1.399 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.145 1.501 -0.145 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.314 -0.556 0.607 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.345 0.339 1.802 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.383 -1.440 1.839 1.00 1.27 H new ATOM 394 N LEU A 24 2.369 -2.532 1.727 1.00 0.77 N ATOM 395 CA LEU A 24 1.876 -3.833 2.204 1.00 0.85 C ATOM 396 C LEU A 24 0.877 -4.457 1.224 1.00 0.79 C ATOM 397 O LEU A 24 0.665 -5.671 1.246 1.00 0.83 O ATOM 398 CB LEU A 24 1.238 -3.744 3.599 1.00 0.91 C ATOM 399 CG LEU A 24 0.553 -2.428 3.969 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.745 -2.244 3.187 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.289 -2.394 5.462 1.00 1.80 C ATOM 0 H LEU A 24 2.021 -1.729 2.251 1.00 0.77 H new ATOM 0 HA LEU A 24 2.754 -4.475 2.271 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.503 -4.544 3.686 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.014 -3.941 4.339 1.00 0.91 H new ATOM 0 HG LEU A 24 1.215 -1.604 3.705 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.210 -1.300 3.471 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.528 -2.235 2.119 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.425 -3.066 3.412 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.199 -1.455 5.724 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.357 -3.228 5.736 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.233 -2.474 6.000 1.00 1.80 H new