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 141:sc= -2.47! USER MOD Set 1.2: A 8 CYS SG : rot -60:sc= -4.4! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.5! C(o=-17!,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= -0.167 X(o=-0.17,f=-0.054) USER MOD Single : A 19 THR OG1 : rot 84:sc= 0.962 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.513 9.064 -0.790 1.00 0.50 N ATOM 65 CA ALA A 4 -7.232 7.796 -0.680 1.00 0.42 C ATOM 66 C ALA A 4 -6.574 6.714 -1.536 1.00 0.41 C ATOM 67 O ALA A 4 -6.161 6.971 -2.668 1.00 0.55 O ATOM 68 CB ALA A 4 -8.689 7.980 -1.083 1.00 0.49 C ATOM 0 HA ALA A 4 -7.192 7.472 0.360 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.213 7.028 -0.997 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.158 8.714 -0.427 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.740 8.330 -2.114 1.00 0.49 H new ATOM 74 N CYS A 5 -6.482 5.500 -0.987 1.00 0.36 N ATOM 75 CA CYS A 5 -5.874 4.376 -1.699 1.00 0.37 C ATOM 76 C CYS A 5 -6.794 3.865 -2.808 1.00 0.45 C ATOM 77 O CYS A 5 -8.006 3.752 -2.617 1.00 0.50 O ATOM 78 CB CYS A 5 -5.555 3.233 -0.729 1.00 0.38 C ATOM 79 SG CYS A 5 -4.346 2.043 -1.355 1.00 0.40 S ATOM 0 H CYS A 5 -6.821 5.272 -0.052 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.948 4.733 -2.150 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.182 3.657 0.203 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.478 2.705 -0.492 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.555 1.679 -0.389 1.00 0.40 H new ATOM 85 N PRO A 6 -6.227 3.542 -3.987 1.00 0.49 N ATOM 86 CA PRO A 6 -7.002 3.030 -5.125 1.00 0.59 C ATOM 87 C PRO A 6 -7.500 1.596 -4.908 1.00 0.60 C ATOM 88 O PRO A 6 -8.393 1.132 -5.618 1.00 0.67 O ATOM 89 CB PRO A 6 -6.003 3.080 -6.284 1.00 0.63 C ATOM 90 CG PRO A 6 -4.665 2.967 -5.637 1.00 0.56 C ATOM 91 CD PRO A 6 -4.787 3.644 -4.300 1.00 0.48 C ATOM 0 HA PRO A 6 -7.906 3.615 -5.293 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.172 2.265 -6.988 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.094 4.010 -6.845 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.376 1.922 -5.520 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.897 3.443 -6.246 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.177 3.150 -3.544 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.460 4.683 -4.346 1.00 0.48 H new ATOM 99 N GLU A 7 -6.916 0.899 -3.926 1.00 0.56 N ATOM 100 CA GLU A 7 -7.299 -0.477 -3.621 1.00 0.62 C ATOM 101 C GLU A 7 -8.158 -0.549 -2.358 1.00 0.64 C ATOM 102 O GLU A 7 -9.198 -1.211 -2.346 1.00 0.74 O ATOM 103 CB GLU A 7 -6.048 -1.345 -3.451 1.00 0.64 C ATOM 104 CG GLU A 7 -6.311 -2.835 -3.614 1.00 1.05 C ATOM 105 CD GLU A 7 -5.099 -3.591 -4.126 1.00 1.65 C ATOM 106 OE1 GLU A 7 -4.848 -3.554 -5.349 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.402 -4.221 -3.303 1.00 2.44 O ATOM 0 H GLU A 7 -6.176 1.270 -3.330 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.891 -0.853 -4.455 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.300 -1.035 -4.180 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.624 -1.166 -2.463 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.616 -3.253 -2.655 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -7.142 -2.980 -4.304 1.00 1.05 H new ATOM 114 N CYS A 8 -7.717 0.131 -1.295 1.00 0.56 N ATOM 115 CA CYS A 8 -8.444 0.138 -0.025 1.00 0.60 C ATOM 116 C CYS A 8 -9.007 1.524 0.289 1.00 0.55 C ATOM 117 O CYS A 8 -8.682 2.507 -0.377 1.00 0.52 O ATOM 118 CB CYS A 8 -7.529 -0.322 1.109 1.00 0.62 C ATOM 119 SG CYS A 8 -6.202 0.839 1.502 1.00 0.51 S ATOM 0 H CYS A 8 -6.860 0.683 -1.290 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.281 -0.554 -0.117 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.130 -0.486 2.003 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.089 -1.282 0.840 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.451 1.011 0.455 1.00 0.51 H new ATOM 125 N PRO A 9 -9.877 1.614 1.311 1.00 0.60 N ATOM 126 CA PRO A 9 -10.507 2.866 1.721 1.00 0.60 C ATOM 127 C PRO A 9 -9.720 3.631 2.795 1.00 0.53 C ATOM 128 O PRO A 9 -10.317 4.230 3.694 1.00 0.61 O ATOM 129 CB PRO A 9 -11.843 2.377 2.276 1.00 0.71 C ATOM 130 CG PRO A 9 -11.550 1.029 2.860 1.00 0.74 C ATOM 131 CD PRO A 9 -10.334 0.487 2.142 1.00 0.69 C ATOM 0 HA PRO A 9 -10.580 3.579 0.900 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.230 3.060 3.033 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.596 2.312 1.491 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.362 1.106 3.931 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.402 0.361 2.733 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.563 0.172 2.845 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.585 -0.382 1.533 1.00 0.69 H new ATOM 139 N LYS A 10 -8.386 3.625 2.700 1.00 0.45 N ATOM 140 CA LYS A 10 -7.555 4.335 3.671 1.00 0.40 C ATOM 141 C LYS A 10 -7.437 5.813 3.301 1.00 0.36 C ATOM 142 O LYS A 10 -7.617 6.192 2.142 1.00 0.45 O ATOM 143 CB LYS A 10 -6.163 3.700 3.779 1.00 0.42 C ATOM 144 CG LYS A 10 -6.187 2.232 4.177 1.00 0.59 C ATOM 145 CD LYS A 10 -6.158 2.061 5.688 1.00 0.95 C ATOM 146 CE LYS A 10 -5.944 0.607 6.079 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.865 0.432 7.556 1.00 2.02 N ATOM 0 H LYS A 10 -7.866 3.141 1.968 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.040 4.256 4.644 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.654 3.799 2.820 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.576 4.256 4.510 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.083 1.760 3.774 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.331 1.721 3.736 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.361 2.674 6.110 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.095 2.420 6.114 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.761 0.002 5.685 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.026 0.240 5.621 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.719 -0.573 7.779 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.070 0.989 7.930 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.751 0.758 7.992 1.00 2.02 H new ATOM 161 N ARG A 11 -7.138 6.639 4.299 1.00 0.35 N ATOM 162 CA ARG A 11 -6.997 8.083 4.102 1.00 0.36 C ATOM 163 C ARG A 11 -5.894 8.639 5.000 1.00 0.40 C ATOM 164 O ARG A 11 -5.836 8.321 6.189 1.00 0.48 O ATOM 165 CB ARG A 11 -8.324 8.793 4.389 1.00 0.44 C ATOM 166 CG ARG A 11 -8.894 8.503 5.770 1.00 0.53 C ATOM 167 CD ARG A 11 -10.406 8.344 5.725 1.00 1.11 C ATOM 168 NE ARG A 11 -10.996 8.294 7.064 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.195 7.771 7.333 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.944 7.256 6.361 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.649 7.766 8.583 1.00 2.89 N ATOM 0 H ARG A 11 -6.987 6.333 5.260 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.723 8.264 3.063 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.179 9.868 4.285 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.054 8.496 3.636 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.443 7.594 6.168 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.632 9.313 6.451 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.841 9.175 5.169 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.658 7.432 5.184 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.458 8.682 7.839 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.604 7.258 5.399 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.858 6.859 6.578 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.082 8.161 9.333 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.564 7.367 8.792 1.00 2.89 H new ATOM 185 N PHE A 12 -5.002 9.443 4.418 1.00 0.44 N ATOM 186 CA PHE A 12 -3.881 10.005 5.173 1.00 0.53 C ATOM 187 C PHE A 12 -3.689 11.492 4.880 1.00 0.62 C ATOM 188 O PHE A 12 -4.109 11.992 3.833 1.00 0.66 O ATOM 189 CB PHE A 12 -2.594 9.246 4.843 1.00 0.56 C ATOM 190 CG PHE A 12 -2.719 7.745 4.933 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.622 7.067 4.131 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.930 7.013 5.806 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.737 5.700 4.191 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.045 5.634 5.873 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.951 4.980 5.061 1.00 0.47 C ATOM 0 H PHE A 12 -5.033 9.717 3.436 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.112 9.898 6.233 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.277 9.513 3.835 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.807 9.575 5.522 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.246 7.623 3.447 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.219 7.522 6.440 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.445 5.190 3.555 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.428 5.072 6.558 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.042 3.905 5.109 1.00 0.47 H new ATOM 205 N MET A 13 -3.038 12.186 5.814 1.00 0.69 N ATOM 206 CA MET A 13 -2.766 13.616 5.670 1.00 0.79 C ATOM 207 C MET A 13 -1.458 13.853 4.908 1.00 0.70 C ATOM 208 O MET A 13 -1.280 14.903 4.286 1.00 0.76 O ATOM 209 CB MET A 13 -2.692 14.286 7.047 1.00 0.91 C ATOM 210 CG MET A 13 -4.047 14.456 7.718 1.00 1.48 C ATOM 211 SD MET A 13 -4.358 16.157 8.234 1.00 1.96 S ATOM 212 CE MET A 13 -3.572 16.176 9.844 1.00 3.12 C ATOM 0 H MET A 13 -2.688 11.779 6.681 1.00 0.69 H new ATOM 0 HA MET A 13 -3.584 14.057 5.100 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.047 13.693 7.696 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.224 15.265 6.940 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.831 14.140 7.030 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.103 13.801 8.587 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.681 17.164 10.290 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.043 15.433 10.488 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.513 15.942 9.735 1.00 3.12 H new ATOM 222 N ARG A 14 -0.548 12.875 4.958 1.00 0.58 N ATOM 223 CA ARG A 14 0.739 12.982 4.273 1.00 0.52 C ATOM 224 C ARG A 14 0.718 12.222 2.950 1.00 0.48 C ATOM 225 O ARG A 14 -0.140 11.365 2.726 1.00 0.48 O ATOM 226 CB ARG A 14 1.868 12.441 5.158 1.00 0.51 C ATOM 227 CG ARG A 14 2.362 13.428 6.208 1.00 0.65 C ATOM 228 CD ARG A 14 1.259 13.830 7.179 1.00 1.57 C ATOM 229 NE ARG A 14 0.697 12.679 7.889 1.00 2.36 N ATOM 230 CZ ARG A 14 1.253 12.116 8.966 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.398 12.582 9.461 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.662 11.079 9.548 1.00 4.38 N ATOM 0 H ARG A 14 -0.681 12.001 5.467 1.00 0.58 H new ATOM 0 HA ARG A 14 0.919 14.037 4.069 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.521 11.537 5.659 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.706 12.152 4.524 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.189 12.984 6.762 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.752 14.318 5.714 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.657 14.542 7.903 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.465 14.340 6.633 1.00 1.57 H new ATOM 0 HE ARG A 14 -0.175 12.282 7.539 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.859 13.376 9.018 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.814 12.145 10.283 1.00 3.59 H new ATOM 0 HH21 ARG A 14 -0.214 10.714 9.173 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.084 10.647 10.370 1.00 4.38 H new ATOM 246 N SER A 15 1.672 12.541 2.081 1.00 0.50 N ATOM 247 CA SER A 15 1.777 11.890 0.778 1.00 0.55 C ATOM 248 C SER A 15 2.763 10.722 0.824 1.00 0.51 C ATOM 249 O SER A 15 2.509 9.666 0.242 1.00 0.54 O ATOM 250 CB SER A 15 2.182 12.904 -0.291 1.00 0.66 C ATOM 251 OG SER A 15 3.505 12.690 -0.758 1.00 0.69 O ATOM 0 H SER A 15 2.386 13.248 2.256 1.00 0.50 H new ATOM 0 HA SER A 15 0.798 11.486 0.518 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.488 12.843 -1.129 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.101 13.912 0.117 1.00 0.66 H new ATOM 0 HG SER A 15 3.723 13.358 -1.441 1.00 0.69 H new ATOM 257 N ASP A 16 3.885 10.918 1.521 1.00 0.49 N ATOM 258 CA ASP A 16 4.908 9.880 1.643 1.00 0.53 C ATOM 259 C ASP A 16 4.479 8.796 2.633 1.00 0.48 C ATOM 260 O ASP A 16 4.744 7.613 2.416 1.00 0.52 O ATOM 261 CB ASP A 16 6.253 10.492 2.062 1.00 0.59 C ATOM 262 CG ASP A 16 6.278 10.967 3.505 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.391 11.761 3.890 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.189 10.550 4.249 1.00 1.14 O ATOM 0 H ASP A 16 4.107 11.786 2.009 1.00 0.49 H new ATOM 0 HA ASP A 16 5.030 9.413 0.666 1.00 0.53 H new ATOM 0 HB2 ASP A 16 7.041 9.753 1.917 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.481 11.333 1.407 1.00 0.59 H new ATOM 269 N HIS A 17 3.805 9.204 3.712 1.00 0.44 N ATOM 270 CA HIS A 17 3.330 8.259 4.721 1.00 0.44 C ATOM 271 C HIS A 17 2.232 7.375 4.144 1.00 0.38 C ATOM 272 O HIS A 17 2.245 6.157 4.327 1.00 0.42 O ATOM 273 CB HIS A 17 2.802 8.999 5.948 1.00 0.48 C ATOM 274 CG HIS A 17 3.873 9.543 6.836 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.641 9.935 8.136 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.186 9.775 6.603 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.762 10.387 8.663 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.716 10.300 7.755 1.00 0.76 N ATOM 0 H HIS A 17 3.578 10.179 3.907 1.00 0.44 H new ATOM 0 HA HIS A 17 4.171 7.635 5.022 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.165 9.820 5.618 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.174 8.321 6.526 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.717 9.583 5.683 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.880 10.765 9.668 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.688 10.578 7.888 1.00 0.76 H new ATOM 287 N LEU A 18 1.290 7.997 3.434 1.00 0.35 N ATOM 288 CA LEU A 18 0.194 7.269 2.814 1.00 0.35 C ATOM 289 C LEU A 18 0.733 6.244 1.830 1.00 0.37 C ATOM 290 O LEU A 18 0.326 5.082 1.848 1.00 0.39 O ATOM 291 CB LEU A 18 -0.737 8.233 2.091 1.00 0.44 C ATOM 292 CG LEU A 18 -2.057 7.629 1.626 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.109 8.711 1.503 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.882 6.897 0.308 1.00 0.85 C ATOM 0 H LEU A 18 1.268 9.005 3.277 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.364 6.753 3.596 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.952 9.072 2.753 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.215 8.637 1.224 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.388 6.904 2.370 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.048 8.269 1.170 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.256 9.188 2.472 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.782 9.456 0.778 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.837 6.475 -0.003 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.529 7.595 -0.452 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.154 6.095 0.431 1.00 0.85 H new ATOM 306 N THR A 19 1.660 6.681 0.978 1.00 0.42 N ATOM 307 CA THR A 19 2.261 5.795 -0.003 1.00 0.50 C ATOM 308 C THR A 19 2.993 4.652 0.698 1.00 0.55 C ATOM 309 O THR A 19 3.026 3.527 0.195 1.00 0.62 O ATOM 310 CB THR A 19 3.216 6.566 -0.922 1.00 0.59 C ATOM 311 OG1 THR A 19 2.517 7.569 -1.640 1.00 0.59 O ATOM 312 CG2 THR A 19 3.919 5.687 -1.936 1.00 0.73 C ATOM 0 H THR A 19 2.006 7.640 0.952 1.00 0.42 H new ATOM 0 HA THR A 19 1.467 5.374 -0.620 1.00 0.50 H new ATOM 0 HB THR A 19 3.966 6.998 -0.259 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.440 8.374 -1.086 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.578 6.298 -2.552 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.506 4.930 -1.416 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.179 5.199 -2.570 1.00 0.73 H new ATOM 320 N LEU A 20 3.552 4.943 1.881 1.00 0.54 N ATOM 321 CA LEU A 20 4.250 3.933 2.669 1.00 0.63 C ATOM 322 C LEU A 20 3.287 2.793 2.999 1.00 0.62 C ATOM 323 O LEU A 20 3.638 1.617 2.904 1.00 0.71 O ATOM 324 CB LEU A 20 4.802 4.559 3.958 1.00 0.64 C ATOM 325 CG LEU A 20 5.977 3.820 4.609 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.597 2.388 4.957 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.198 3.845 3.698 1.00 0.87 C ATOM 0 H LEU A 20 3.531 5.869 2.308 1.00 0.54 H new ATOM 0 HA LEU A 20 5.087 3.537 2.093 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.116 5.579 3.738 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.991 4.624 4.684 1.00 0.64 H new ATOM 0 HG LEU A 20 6.228 4.336 5.536 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.449 1.887 5.417 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.759 2.393 5.654 1.00 0.84 H new ATOM 0 HD13 LEU A 20 5.311 1.857 4.049 1.00 0.84 H new ATOM 0 HD21 LEU A 20 8.021 3.315 4.178 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.956 3.360 2.752 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.491 4.878 3.511 1.00 0.87 H new ATOM 339 N HIS A 21 2.062 3.166 3.370 1.00 0.53 N ATOM 340 CA HIS A 21 1.014 2.210 3.702 1.00 0.53 C ATOM 341 C HIS A 21 0.736 1.258 2.543 1.00 0.54 C ATOM 342 O HIS A 21 0.667 0.046 2.720 1.00 0.60 O ATOM 343 CB HIS A 21 -0.280 2.973 4.066 1.00 0.47 C ATOM 344 CG HIS A 21 -1.430 2.786 3.106 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.158 3.821 2.573 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.984 1.652 2.603 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.112 3.293 1.797 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.047 1.983 1.781 1.00 0.47 N ATOM 0 H HIS A 21 1.772 4.141 3.448 1.00 0.53 H new ATOM 0 HA HIS A 21 1.353 1.616 4.551 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.602 2.657 5.058 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.050 4.037 4.129 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.000 4.815 2.739 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.647 0.648 2.812 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.843 3.872 1.253 1.00 0.88 H new ATOM 356 N ILE A 22 0.525 1.837 1.370 1.00 0.51 N ATOM 357 CA ILE A 22 0.181 1.076 0.168 1.00 0.54 C ATOM 358 C ILE A 22 1.185 -0.041 -0.146 1.00 0.63 C ATOM 359 O ILE A 22 0.868 -0.960 -0.905 1.00 0.70 O ATOM 360 CB ILE A 22 -0.017 2.005 -1.051 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.883 3.207 -0.657 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.688 1.256 -2.193 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.542 4.472 -1.396 1.00 0.51 C ATOM 0 H ILE A 22 0.586 2.844 1.220 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.769 0.586 0.383 1.00 0.54 H new ATOM 0 HB ILE A 22 0.963 2.350 -1.381 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.930 2.963 -0.838 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.777 3.383 0.413 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.818 1.928 -3.042 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.065 0.412 -2.490 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.662 0.891 -1.866 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.198 5.276 -1.062 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.495 4.742 -1.196 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.676 4.315 -2.466 1.00 0.51 H new ATOM 375 N LEU A 23 2.375 0.006 0.463 1.00 0.65 N ATOM 376 CA LEU A 23 3.371 -1.045 0.256 1.00 0.75 C ATOM 377 C LEU A 23 2.808 -2.403 0.693 1.00 0.79 C ATOM 378 O LEU A 23 3.209 -3.444 0.169 1.00 0.86 O ATOM 379 CB LEU A 23 4.657 -0.736 1.031 1.00 0.84 C ATOM 380 CG LEU A 23 5.801 -0.167 0.187 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.590 1.318 -0.073 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.138 -0.404 0.875 1.00 1.27 C ATOM 0 H LEU A 23 2.667 0.751 1.095 1.00 0.65 H new ATOM 0 HA LEU A 23 3.609 -1.085 -0.807 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.423 -0.026 1.825 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.002 -1.651 1.513 1.00 0.84 H new ATOM 0 HG LEU A 23 5.809 -0.684 -0.773 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.414 1.703 -0.674 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.651 1.464 -0.608 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.553 1.852 0.877 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.940 0.006 0.262 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.138 0.086 1.849 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.294 -1.475 1.008 1.00 1.27 H new ATOM 394 N LEU A 24 1.859 -2.381 1.647 1.00 0.77 N ATOM 395 CA LEU A 24 1.220 -3.605 2.142 1.00 0.85 C ATOM 396 C LEU A 24 0.609 -4.396 0.987 1.00 0.79 C ATOM 397 O LEU A 24 0.796 -5.610 0.883 1.00 0.83 O ATOM 398 CB LEU A 24 0.110 -3.278 3.155 1.00 0.91 C ATOM 399 CG LEU A 24 0.489 -2.317 4.287 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.673 -1.378 4.601 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.900 -3.095 5.528 1.00 1.80 C ATOM 0 H LEU A 24 1.520 -1.526 2.088 1.00 0.77 H new ATOM 0 HA LEU A 24 1.991 -4.200 2.631 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.734 -2.853 2.613 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.234 -4.212 3.599 1.00 0.91 H new ATOM 0 HG LEU A 24 1.338 -1.715 3.962 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.387 -0.702 5.407 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.922 -0.798 3.712 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.540 -1.962 4.908 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.166 -2.398 6.323 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.070 -3.721 5.857 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.759 -3.725 5.295 1.00 1.80 H new