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 137:sc= -1.95! USER MOD Set 1.2: A 8 CYS SG : rot -59:sc= -3.74! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -12.2! 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= -0.0961 X(o=-0.096,f=-0.026) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.243 9.096 -0.567 1.00 0.50 N ATOM 65 CA ALA A 4 -6.956 7.835 -0.375 1.00 0.42 C ATOM 66 C ALA A 4 -6.386 6.740 -1.281 1.00 0.41 C ATOM 67 O ALA A 4 -5.958 7.014 -2.404 1.00 0.55 O ATOM 68 CB ALA A 4 -8.442 8.023 -0.642 1.00 0.49 C ATOM 0 HA ALA A 4 -6.822 7.522 0.660 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.961 7.076 -0.495 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.844 8.767 0.046 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.587 8.361 -1.668 1.00 0.49 H new ATOM 74 N CYS A 5 -6.382 5.500 -0.785 1.00 0.36 N ATOM 75 CA CYS A 5 -5.861 4.367 -1.554 1.00 0.37 C ATOM 76 C CYS A 5 -6.832 3.948 -2.657 1.00 0.45 C ATOM 77 O CYS A 5 -8.043 3.884 -2.439 1.00 0.50 O ATOM 78 CB CYS A 5 -5.589 3.169 -0.639 1.00 0.38 C ATOM 79 SG CYS A 5 -4.443 1.955 -1.335 1.00 0.40 S ATOM 0 H CYS A 5 -6.732 5.256 0.141 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.927 4.692 -2.013 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.187 3.532 0.307 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.534 2.674 -0.415 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.601 1.578 -0.419 1.00 0.40 H new ATOM 85 N PRO A 6 -6.306 3.640 -3.860 1.00 0.49 N ATOM 86 CA PRO A 6 -7.128 3.207 -4.995 1.00 0.59 C ATOM 87 C PRO A 6 -7.619 1.762 -4.846 1.00 0.60 C ATOM 88 O PRO A 6 -8.546 1.343 -5.542 1.00 0.67 O ATOM 89 CB PRO A 6 -6.172 3.326 -6.183 1.00 0.63 C ATOM 90 CG PRO A 6 -4.817 3.120 -5.599 1.00 0.56 C ATOM 91 CD PRO A 6 -4.869 3.680 -4.202 1.00 0.48 C ATOM 0 HA PRO A 6 -8.035 3.804 -5.094 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.393 2.579 -6.945 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.253 4.302 -6.661 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.557 2.062 -5.584 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.056 3.627 -6.193 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.276 3.083 -3.509 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.477 4.696 -4.163 1.00 0.48 H new ATOM 99 N GLU A 7 -6.991 1.006 -3.938 1.00 0.56 N ATOM 100 CA GLU A 7 -7.360 -0.386 -3.701 1.00 0.62 C ATOM 101 C GLU A 7 -8.200 -0.527 -2.430 1.00 0.64 C ATOM 102 O GLU A 7 -9.264 -1.148 -2.449 1.00 0.74 O ATOM 103 CB GLU A 7 -6.102 -1.255 -3.593 1.00 0.64 C ATOM 104 CG GLU A 7 -6.318 -2.698 -4.021 1.00 1.05 C ATOM 105 CD GLU A 7 -6.652 -3.609 -2.855 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.711 -4.108 -2.203 1.00 2.44 O ATOM 107 OE2 GLU A 7 -7.855 -3.822 -2.594 1.00 1.92 O ATOM 0 H GLU A 7 -6.223 1.340 -3.356 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.960 -0.723 -4.546 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.315 -0.817 -4.207 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.748 -1.240 -2.562 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.125 -2.739 -4.752 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.419 -3.064 -4.517 1.00 1.05 H new ATOM 114 N CYS A 8 -7.714 0.049 -1.327 1.00 0.56 N ATOM 115 CA CYS A 8 -8.419 -0.019 -0.047 1.00 0.60 C ATOM 116 C CYS A 8 -9.028 1.332 0.326 1.00 0.55 C ATOM 117 O CYS A 8 -8.763 2.346 -0.320 1.00 0.52 O ATOM 118 CB CYS A 8 -7.468 -0.491 1.053 1.00 0.62 C ATOM 119 SG CYS A 8 -6.190 0.708 1.489 1.00 0.51 S ATOM 0 H CYS A 8 -6.836 0.567 -1.296 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.233 -0.737 -0.149 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.049 -0.726 1.944 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.989 -1.416 0.732 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.483 0.991 0.436 1.00 0.51 H new ATOM 125 N PRO A 9 -9.873 1.354 1.373 1.00 0.60 N ATOM 126 CA PRO A 9 -10.545 2.566 1.834 1.00 0.60 C ATOM 127 C PRO A 9 -9.758 3.344 2.899 1.00 0.53 C ATOM 128 O PRO A 9 -10.336 3.813 3.882 1.00 0.61 O ATOM 129 CB PRO A 9 -11.840 2.005 2.418 1.00 0.71 C ATOM 130 CG PRO A 9 -11.466 0.662 2.961 1.00 0.74 C ATOM 131 CD PRO A 9 -10.261 0.185 2.180 1.00 0.69 C ATOM 0 HA PRO A 9 -10.676 3.294 1.033 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.233 2.653 3.202 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.614 1.921 1.655 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.234 0.727 4.024 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.294 -0.039 2.858 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.454 -0.128 2.843 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.506 -0.671 1.551 1.00 0.69 H new ATOM 139 N LYS A 10 -8.445 3.500 2.698 1.00 0.45 N ATOM 140 CA LYS A 10 -7.617 4.243 3.644 1.00 0.40 C ATOM 141 C LYS A 10 -7.549 5.719 3.251 1.00 0.36 C ATOM 142 O LYS A 10 -7.814 6.078 2.102 1.00 0.45 O ATOM 143 CB LYS A 10 -6.202 3.656 3.729 1.00 0.42 C ATOM 144 CG LYS A 10 -6.157 2.229 4.253 1.00 0.59 C ATOM 145 CD LYS A 10 -5.571 2.167 5.655 1.00 0.95 C ATOM 146 CE LYS A 10 -4.195 1.518 5.654 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.412 1.867 6.872 1.00 2.02 N ATOM 0 H LYS A 10 -7.940 3.124 1.895 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.080 4.157 4.627 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.748 3.683 2.738 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.595 4.289 4.376 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.164 1.811 4.260 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.560 1.612 3.581 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.500 3.174 6.066 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.240 1.604 6.306 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.305 0.435 5.592 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -3.646 1.834 4.767 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -2.482 1.404 6.831 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.284 2.898 6.919 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.923 1.543 7.718 1.00 2.02 H new ATOM 161 N ARG A 11 -7.196 6.565 4.215 1.00 0.35 N ATOM 162 CA ARG A 11 -7.093 8.007 3.985 1.00 0.36 C ATOM 163 C ARG A 11 -6.025 8.619 4.886 1.00 0.40 C ATOM 164 O ARG A 11 -5.997 8.363 6.092 1.00 0.48 O ATOM 165 CB ARG A 11 -8.445 8.693 4.225 1.00 0.44 C ATOM 166 CG ARG A 11 -9.136 8.271 5.514 1.00 0.53 C ATOM 167 CD ARG A 11 -10.210 7.223 5.263 1.00 1.11 C ATOM 168 NE ARG A 11 -9.892 5.946 5.900 1.00 1.71 N ATOM 169 CZ ARG A 11 -9.933 5.732 7.219 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.293 6.706 8.053 1.00 2.70 N ATOM 171 NH2 ARG A 11 -9.617 4.537 7.705 1.00 2.89 N ATOM 0 H ARG A 11 -6.975 6.277 5.168 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.804 8.164 2.946 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.295 9.772 4.243 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.104 8.477 3.384 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.397 7.874 6.210 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.584 9.144 5.989 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.166 7.587 5.639 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.326 7.073 4.190 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.621 5.168 5.299 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.541 7.625 7.687 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.321 6.533 9.058 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -9.344 3.785 7.072 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -9.647 4.371 8.711 1.00 2.89 H new ATOM 185 N PHE A 12 -5.126 9.408 4.292 1.00 0.44 N ATOM 186 CA PHE A 12 -4.037 10.028 5.046 1.00 0.53 C ATOM 187 C PHE A 12 -3.838 11.486 4.643 1.00 0.62 C ATOM 188 O PHE A 12 -4.122 11.875 3.508 1.00 0.66 O ATOM 189 CB PHE A 12 -2.729 9.259 4.828 1.00 0.56 C ATOM 190 CG PHE A 12 -2.860 7.758 4.903 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.698 7.079 4.033 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.132 7.024 5.827 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.809 5.711 4.079 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.243 5.646 5.880 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.084 4.991 5.001 1.00 0.47 C ATOM 0 H PHE A 12 -5.131 9.631 3.297 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.310 9.994 6.101 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.325 9.526 3.852 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -2.004 9.584 5.574 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.273 7.635 3.307 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.471 7.533 6.513 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.466 5.200 3.391 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.674 5.084 6.606 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.172 3.915 5.037 1.00 0.47 H new ATOM 205 N MET A 13 -3.328 12.283 5.580 1.00 0.69 N ATOM 206 CA MET A 13 -3.064 13.699 5.331 1.00 0.79 C ATOM 207 C MET A 13 -1.709 13.888 4.640 1.00 0.70 C ATOM 208 O MET A 13 -1.467 14.918 4.009 1.00 0.76 O ATOM 209 CB MET A 13 -3.095 14.486 6.645 1.00 0.91 C ATOM 210 CG MET A 13 -4.483 14.590 7.259 1.00 1.48 C ATOM 211 SD MET A 13 -4.649 16.005 8.365 1.00 1.96 S ATOM 212 CE MET A 13 -3.636 15.479 9.746 1.00 3.12 C ATOM 0 H MET A 13 -3.089 11.971 6.521 1.00 0.69 H new ATOM 0 HA MET A 13 -3.845 14.078 4.671 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.425 14.009 7.360 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.709 15.490 6.467 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.223 14.667 6.463 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.702 13.675 7.810 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.639 16.252 10.515 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.037 14.554 10.160 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.615 15.311 9.405 1.00 3.12 H new ATOM 222 N ARG A 14 -0.832 12.884 4.762 1.00 0.58 N ATOM 223 CA ARG A 14 0.495 12.932 4.152 1.00 0.52 C ATOM 224 C ARG A 14 0.519 12.137 2.847 1.00 0.48 C ATOM 225 O ARG A 14 -0.311 11.251 2.635 1.00 0.48 O ATOM 226 CB ARG A 14 1.546 12.373 5.118 1.00 0.51 C ATOM 227 CG ARG A 14 1.563 13.065 6.474 1.00 0.65 C ATOM 228 CD ARG A 14 0.599 12.407 7.451 1.00 1.57 C ATOM 229 NE ARG A 14 1.286 11.842 8.612 1.00 2.36 N ATOM 230 CZ ARG A 14 0.770 10.893 9.398 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.443 10.399 9.156 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.469 10.436 10.431 1.00 4.38 N ATOM 0 H ARG A 14 -1.022 12.027 5.281 1.00 0.58 H new ATOM 0 HA ARG A 14 0.730 13.973 3.932 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.361 11.309 5.266 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.531 12.465 4.661 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.573 13.038 6.884 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.297 14.115 6.351 1.00 0.65 H new ATOM 0 HD2 ARG A 14 -0.133 13.142 7.787 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.047 11.619 6.939 1.00 1.57 H new ATOM 0 HE ARG A 14 2.217 12.194 8.835 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.986 10.745 8.365 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.829 9.675 9.762 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.398 10.810 10.623 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.076 9.711 11.032 1.00 4.38 H new ATOM 246 N SER A 15 1.475 12.460 1.976 1.00 0.50 N ATOM 247 CA SER A 15 1.607 11.777 0.692 1.00 0.55 C ATOM 248 C SER A 15 2.623 10.636 0.772 1.00 0.51 C ATOM 249 O SER A 15 2.350 9.523 0.320 1.00 0.54 O ATOM 250 CB SER A 15 1.991 12.774 -0.400 1.00 0.66 C ATOM 251 OG SER A 15 2.971 12.246 -1.282 1.00 0.69 O ATOM 0 H SER A 15 2.169 13.190 2.137 1.00 0.50 H new ATOM 0 HA SER A 15 0.642 11.339 0.438 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.103 13.049 -0.968 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.371 13.687 0.060 1.00 0.66 H new ATOM 0 HG SER A 15 3.188 12.913 -1.966 1.00 0.69 H new ATOM 257 N ASP A 16 3.795 10.921 1.345 1.00 0.49 N ATOM 258 CA ASP A 16 4.851 9.919 1.478 1.00 0.53 C ATOM 259 C ASP A 16 4.459 8.831 2.473 1.00 0.48 C ATOM 260 O ASP A 16 4.576 7.641 2.175 1.00 0.52 O ATOM 261 CB ASP A 16 6.164 10.576 1.910 1.00 0.59 C ATOM 262 CG ASP A 16 7.374 9.935 1.258 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.848 8.899 1.774 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.847 10.467 0.232 1.00 1.14 O ATOM 0 H ASP A 16 4.035 11.837 1.724 1.00 0.49 H new ATOM 0 HA ASP A 16 4.991 9.454 0.502 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.137 11.636 1.657 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.261 10.510 2.994 1.00 0.59 H new ATOM 269 N HIS A 17 3.989 9.242 3.653 1.00 0.44 N ATOM 270 CA HIS A 17 3.572 8.294 4.685 1.00 0.44 C ATOM 271 C HIS A 17 2.424 7.423 4.185 1.00 0.38 C ATOM 272 O HIS A 17 2.414 6.212 4.407 1.00 0.42 O ATOM 273 CB HIS A 17 3.150 9.027 5.957 1.00 0.48 C ATOM 274 CG HIS A 17 4.292 9.410 6.845 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.118 9.915 8.114 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.631 9.367 6.640 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.297 10.169 8.652 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.231 9.844 7.779 1.00 0.76 N ATOM 0 H HIS A 17 3.888 10.222 3.916 1.00 0.44 H new ATOM 0 HA HIS A 17 4.425 7.655 4.915 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.600 9.927 5.680 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.463 8.394 6.518 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.132 9.022 5.748 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.467 10.574 9.639 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.236 9.933 7.926 1.00 0.76 H new ATOM 287 N LEU A 18 1.466 8.046 3.496 1.00 0.35 N ATOM 288 CA LEU A 18 0.327 7.326 2.949 1.00 0.35 C ATOM 289 C LEU A 18 0.796 6.250 1.983 1.00 0.37 C ATOM 290 O LEU A 18 0.352 5.104 2.054 1.00 0.39 O ATOM 291 CB LEU A 18 -0.603 8.291 2.226 1.00 0.44 C ATOM 292 CG LEU A 18 -1.891 7.678 1.687 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.934 8.758 1.493 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.639 6.938 0.385 1.00 0.85 C ATOM 0 H LEU A 18 1.461 9.048 3.306 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.212 6.855 3.771 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.864 9.099 2.910 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.059 8.740 1.395 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.261 6.955 2.414 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.851 8.313 1.108 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.139 9.242 2.448 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.564 9.498 0.783 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.574 6.511 0.023 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.245 7.632 -0.358 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.917 6.139 0.554 1.00 0.85 H new ATOM 306 N THR A 19 1.703 6.628 1.081 1.00 0.42 N ATOM 307 CA THR A 19 2.235 5.691 0.109 1.00 0.50 C ATOM 308 C THR A 19 2.934 4.529 0.812 1.00 0.55 C ATOM 309 O THR A 19 2.900 3.395 0.328 1.00 0.62 O ATOM 310 CB THR A 19 3.199 6.392 -0.856 1.00 0.59 C ATOM 311 OG1 THR A 19 2.550 7.458 -1.530 1.00 0.59 O ATOM 312 CG2 THR A 19 3.776 5.469 -1.910 1.00 0.73 C ATOM 0 H THR A 19 2.079 7.573 1.009 1.00 0.42 H new ATOM 0 HA THR A 19 1.402 5.295 -0.471 1.00 0.50 H new ATOM 0 HB THR A 19 4.014 6.756 -0.230 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.451 8.218 -0.920 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.449 6.032 -2.557 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.328 4.663 -1.426 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.967 5.047 -2.506 1.00 0.73 H new ATOM 320 N LEU A 20 3.543 4.811 1.972 1.00 0.54 N ATOM 321 CA LEU A 20 4.217 3.778 2.752 1.00 0.63 C ATOM 322 C LEU A 20 3.226 2.672 3.111 1.00 0.62 C ATOM 323 O LEU A 20 3.565 1.488 3.085 1.00 0.71 O ATOM 324 CB LEU A 20 4.834 4.377 4.021 1.00 0.64 C ATOM 325 CG LEU A 20 5.801 3.457 4.769 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.221 4.000 4.695 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.366 3.289 6.217 1.00 0.87 C ATOM 0 H LEU A 20 3.580 5.743 2.385 1.00 0.54 H new ATOM 0 HA LEU A 20 5.021 3.352 2.152 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.362 5.292 3.753 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.029 4.660 4.699 1.00 0.64 H new ATOM 0 HG LEU A 20 5.784 2.478 4.290 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.894 3.332 5.233 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.531 4.066 3.652 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.256 4.991 5.147 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.066 2.632 6.733 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.353 4.262 6.708 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.368 2.853 6.249 1.00 0.87 H new ATOM 339 N HIS A 21 1.991 3.077 3.422 1.00 0.53 N ATOM 340 CA HIS A 21 0.927 2.144 3.759 1.00 0.53 C ATOM 341 C HIS A 21 0.645 1.201 2.596 1.00 0.54 C ATOM 342 O HIS A 21 0.575 -0.011 2.762 1.00 0.60 O ATOM 343 CB HIS A 21 -0.358 2.924 4.115 1.00 0.47 C ATOM 344 CG HIS A 21 -1.491 2.768 3.132 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.166 3.822 2.565 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.067 1.648 2.620 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.111 3.318 1.763 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.092 2.006 1.761 1.00 0.47 N ATOM 0 H HIS A 21 1.708 4.057 3.446 1.00 0.53 H new ATOM 0 HA HIS A 21 1.247 1.552 4.617 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.702 2.599 5.097 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.111 3.983 4.197 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.980 4.812 2.727 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.771 0.635 2.848 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.803 3.916 1.189 1.00 0.88 H new ATOM 356 N ILE A 22 0.442 1.792 1.424 1.00 0.51 N ATOM 357 CA ILE A 22 0.108 1.041 0.216 1.00 0.54 C ATOM 358 C ILE A 22 1.112 -0.075 -0.078 1.00 0.63 C ATOM 359 O ILE A 22 0.790 -1.023 -0.796 1.00 0.70 O ATOM 360 CB ILE A 22 -0.050 1.976 -1.004 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.926 3.175 -0.631 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.680 1.233 -2.171 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.578 4.435 -1.378 1.00 0.51 C ATOM 0 H ILE A 22 0.504 2.800 1.283 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.853 0.563 0.406 1.00 0.54 H new ATOM 0 HB ILE A 22 0.939 2.324 -1.301 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.969 2.925 -0.824 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.835 3.361 0.439 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.783 1.909 -3.020 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.046 0.392 -2.451 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.664 0.865 -1.880 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.240 5.241 -1.061 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.455 4.710 -1.166 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.696 4.268 -2.449 1.00 0.51 H new ATOM 375 N LEU A 23 2.309 0.012 0.510 1.00 0.65 N ATOM 376 CA LEU A 23 3.319 -1.026 0.330 1.00 0.75 C ATOM 377 C LEU A 23 2.760 -2.394 0.740 1.00 0.79 C ATOM 378 O LEU A 23 3.197 -3.423 0.230 1.00 0.86 O ATOM 379 CB LEU A 23 4.569 -0.709 1.145 1.00 0.84 C ATOM 380 CG LEU A 23 5.876 -1.251 0.564 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.656 -0.142 -0.128 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.718 -1.894 1.657 1.00 1.27 C ATOM 0 H LEU A 23 2.597 0.785 1.109 1.00 0.65 H new ATOM 0 HA LEU A 23 3.590 -1.057 -0.725 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.655 0.373 1.244 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.441 -1.112 2.150 1.00 0.84 H new ATOM 0 HG LEU A 23 5.633 -2.012 -0.177 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.582 -0.548 -0.535 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.056 0.274 -0.937 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.889 0.643 0.592 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.644 -2.274 1.226 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.951 -1.152 2.421 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.163 -2.717 2.108 1.00 1.27 H new ATOM 394 N LEU A 24 1.777 -2.391 1.657 1.00 0.77 N ATOM 395 CA LEU A 24 1.144 -3.628 2.125 1.00 0.85 C ATOM 396 C LEU A 24 0.597 -4.438 0.947 1.00 0.79 C ATOM 397 O LEU A 24 0.823 -5.646 0.853 1.00 0.83 O ATOM 398 CB LEU A 24 -0.011 -3.322 3.093 1.00 0.91 C ATOM 399 CG LEU A 24 0.319 -2.386 4.261 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.860 -1.461 4.555 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.693 -3.190 5.499 1.00 1.80 C ATOM 0 H LEU A 24 1.406 -1.543 2.087 1.00 0.77 H new ATOM 0 HA LEU A 24 1.908 -4.208 2.643 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.830 -2.884 2.523 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.376 -4.265 3.501 1.00 0.91 H new ATOM 0 HG LEU A 24 1.174 -1.771 3.980 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.608 -0.804 5.387 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.081 -0.861 3.672 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.734 -2.057 4.816 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.924 -2.510 6.319 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.142 -3.830 5.783 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.565 -3.807 5.282 1.00 1.80 H new