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 150:sc= -1.11 USER MOD Set 1.2: A 8 CYS SG : rot -55:sc= -3.24! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.19! C(o=-14!,f=-18!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -166:sc= 0 (180deg=-0.0999) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.44) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.507 9.184 -0.920 1.00 0.50 N ATOM 65 CA ALA A 4 -7.366 8.007 -0.813 1.00 0.42 C ATOM 66 C ALA A 4 -6.767 6.838 -1.593 1.00 0.41 C ATOM 67 O ALA A 4 -6.481 6.962 -2.787 1.00 0.55 O ATOM 68 CB ALA A 4 -8.768 8.320 -1.317 1.00 0.49 C ATOM 0 HA ALA A 4 -7.434 7.725 0.238 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.393 7.431 -1.229 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.197 9.126 -0.721 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.719 8.627 -2.362 1.00 0.49 H new ATOM 74 N CYS A 5 -6.565 5.708 -0.914 1.00 0.36 N ATOM 75 CA CYS A 5 -5.985 4.525 -1.551 1.00 0.37 C ATOM 76 C CYS A 5 -6.900 3.966 -2.638 1.00 0.45 C ATOM 77 O CYS A 5 -8.107 3.826 -2.436 1.00 0.50 O ATOM 78 CB CYS A 5 -5.700 3.433 -0.517 1.00 0.38 C ATOM 79 SG CYS A 5 -4.523 2.181 -1.076 1.00 0.40 S ATOM 0 H CYS A 5 -6.793 5.587 0.073 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.049 4.839 -2.012 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.316 3.898 0.391 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.637 2.944 -0.253 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.874 1.708 -0.054 1.00 0.40 H new ATOM 85 N PRO A 6 -6.329 3.627 -3.809 1.00 0.49 N ATOM 86 CA PRO A 6 -7.091 3.066 -4.927 1.00 0.59 C ATOM 87 C PRO A 6 -7.455 1.592 -4.708 1.00 0.60 C ATOM 88 O PRO A 6 -8.357 1.066 -5.364 1.00 0.67 O ATOM 89 CB PRO A 6 -6.129 3.213 -6.107 1.00 0.63 C ATOM 90 CG PRO A 6 -4.773 3.135 -5.496 1.00 0.56 C ATOM 91 CD PRO A 6 -4.892 3.756 -4.130 1.00 0.48 C ATOM 0 HA PRO A 6 -8.047 3.571 -5.068 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.279 2.422 -6.842 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.277 4.161 -6.624 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.437 2.101 -5.425 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.041 3.667 -6.103 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.271 3.238 -3.399 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.575 4.799 -4.136 1.00 0.48 H new ATOM 99 N GLU A 7 -6.745 0.930 -3.787 1.00 0.56 N ATOM 100 CA GLU A 7 -6.988 -0.480 -3.487 1.00 0.62 C ATOM 101 C GLU A 7 -7.860 -0.652 -2.240 1.00 0.64 C ATOM 102 O GLU A 7 -8.764 -1.489 -2.226 1.00 0.74 O ATOM 103 CB GLU A 7 -5.658 -1.217 -3.298 1.00 0.64 C ATOM 104 CG GLU A 7 -5.607 -2.570 -3.991 1.00 1.05 C ATOM 105 CD GLU A 7 -5.422 -3.723 -3.022 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.313 -3.935 -2.170 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.387 -4.416 -3.114 1.00 2.44 O ATOM 0 H GLU A 7 -5.997 1.352 -3.237 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.525 -0.909 -4.333 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.849 -0.593 -3.678 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.478 -1.357 -2.232 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.528 -2.719 -4.554 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.789 -2.573 -4.712 1.00 1.05 H new ATOM 114 N CYS A 8 -7.582 0.132 -1.194 1.00 0.56 N ATOM 115 CA CYS A 8 -8.345 0.048 0.052 1.00 0.60 C ATOM 116 C CYS A 8 -8.970 1.394 0.416 1.00 0.55 C ATOM 117 O CYS A 8 -8.688 2.414 -0.210 1.00 0.52 O ATOM 118 CB CYS A 8 -7.448 -0.442 1.188 1.00 0.62 C ATOM 119 SG CYS A 8 -6.243 0.776 1.763 1.00 0.51 S ATOM 0 H CYS A 8 -6.837 0.829 -1.186 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.154 -0.667 -0.099 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.076 -0.739 2.028 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.916 -1.334 0.856 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.532 1.191 0.757 1.00 0.51 H new ATOM 125 N PRO A 9 -9.846 1.404 1.437 1.00 0.60 N ATOM 126 CA PRO A 9 -10.531 2.610 1.890 1.00 0.60 C ATOM 127 C PRO A 9 -9.767 3.371 2.984 1.00 0.53 C ATOM 128 O PRO A 9 -10.359 3.794 3.981 1.00 0.61 O ATOM 129 CB PRO A 9 -11.841 2.040 2.434 1.00 0.71 C ATOM 130 CG PRO A 9 -11.477 0.695 2.979 1.00 0.74 C ATOM 131 CD PRO A 9 -10.253 0.226 2.221 1.00 0.69 C ATOM 0 HA PRO A 9 -10.646 3.348 1.096 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.259 2.681 3.210 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.593 1.958 1.649 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.269 0.755 4.047 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.301 -0.008 2.854 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.462 -0.095 2.899 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.483 -0.622 1.576 1.00 0.69 H new ATOM 139 N LYS A 10 -8.456 3.557 2.793 1.00 0.45 N ATOM 140 CA LYS A 10 -7.642 4.281 3.766 1.00 0.40 C ATOM 141 C LYS A 10 -7.526 5.756 3.385 1.00 0.36 C ATOM 142 O LYS A 10 -7.735 6.131 2.228 1.00 0.45 O ATOM 143 CB LYS A 10 -6.246 3.655 3.898 1.00 0.42 C ATOM 144 CG LYS A 10 -6.258 2.226 4.418 1.00 0.59 C ATOM 145 CD LYS A 10 -6.096 2.180 5.931 1.00 0.95 C ATOM 146 CE LYS A 10 -5.110 1.103 6.357 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.224 1.563 7.463 1.00 2.02 N ATOM 0 H LYS A 10 -7.943 3.218 1.979 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.140 4.209 4.733 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.757 3.673 2.924 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.645 4.270 4.568 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.194 1.743 4.137 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.454 1.660 3.948 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.753 3.150 6.290 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.064 1.992 6.395 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.657 0.216 6.676 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.500 0.811 5.502 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.568 0.799 7.723 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.682 2.394 7.151 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.803 1.818 8.289 1.00 2.02 H new ATOM 161 N ARG A 11 -7.196 6.586 4.370 1.00 0.35 N ATOM 162 CA ARG A 11 -7.052 8.029 4.165 1.00 0.36 C ATOM 163 C ARG A 11 -5.943 8.584 5.054 1.00 0.40 C ATOM 164 O ARG A 11 -5.897 8.299 6.252 1.00 0.48 O ATOM 165 CB ARG A 11 -8.373 8.752 4.454 1.00 0.44 C ATOM 166 CG ARG A 11 -9.084 8.265 5.710 1.00 0.53 C ATOM 167 CD ARG A 11 -10.591 8.194 5.508 1.00 1.11 C ATOM 168 NE ARG A 11 -10.983 7.093 4.627 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.243 6.842 4.261 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.239 7.609 4.700 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.508 5.822 3.453 1.00 2.89 N ATOM 0 H ARG A 11 -7.021 6.283 5.328 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.785 8.201 3.122 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.177 9.820 4.551 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.039 8.626 3.600 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.706 7.280 5.984 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.859 8.935 6.540 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.079 8.074 6.475 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.944 9.136 5.088 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.250 6.480 4.271 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -13.042 8.395 5.320 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.198 7.411 4.416 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.750 5.231 3.112 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.470 5.630 3.173 1.00 2.89 H new ATOM 185 N PHE A 12 -5.034 9.358 4.456 1.00 0.44 N ATOM 186 CA PHE A 12 -3.909 9.924 5.199 1.00 0.53 C ATOM 187 C PHE A 12 -3.714 11.404 4.882 1.00 0.62 C ATOM 188 O PHE A 12 -4.030 11.862 3.782 1.00 0.66 O ATOM 189 CB PHE A 12 -2.625 9.156 4.878 1.00 0.56 C ATOM 190 CG PHE A 12 -2.760 7.658 4.974 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.654 6.980 4.162 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.987 6.927 5.862 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.776 5.615 4.227 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.107 5.551 5.934 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.006 4.896 5.112 1.00 0.47 C ATOM 0 H PHE A 12 -5.055 9.605 3.467 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.136 9.831 6.261 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.302 9.416 3.870 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.840 9.483 5.559 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.265 7.535 3.466 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.284 7.437 6.504 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.477 5.105 3.583 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.501 4.990 6.630 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.103 3.822 5.165 1.00 0.47 H new ATOM 205 N MET A 13 -3.177 12.139 5.854 1.00 0.69 N ATOM 206 CA MET A 13 -2.919 13.569 5.691 1.00 0.79 C ATOM 207 C MET A 13 -1.625 13.806 4.909 1.00 0.70 C ATOM 208 O MET A 13 -1.477 14.834 4.244 1.00 0.76 O ATOM 209 CB MET A 13 -2.836 14.256 7.056 1.00 0.91 C ATOM 210 CG MET A 13 -4.171 14.335 7.783 1.00 1.48 C ATOM 211 SD MET A 13 -3.981 14.533 9.565 1.00 1.96 S ATOM 212 CE MET A 13 -3.522 12.870 10.048 1.00 3.12 C ATOM 0 H MET A 13 -2.911 11.767 6.766 1.00 0.69 H new ATOM 0 HA MET A 13 -3.747 13.998 5.127 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.123 13.718 7.681 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.445 15.265 6.922 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.747 15.172 7.388 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.744 13.430 7.581 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.612 12.767 11.129 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.183 12.154 9.560 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.492 12.676 9.749 1.00 3.12 H new ATOM 222 N ARG A 14 -0.692 12.851 4.990 1.00 0.58 N ATOM 223 CA ARG A 14 0.586 12.957 4.288 1.00 0.52 C ATOM 224 C ARG A 14 0.561 12.145 2.997 1.00 0.48 C ATOM 225 O ARG A 14 -0.219 11.200 2.859 1.00 0.48 O ATOM 226 CB ARG A 14 1.733 12.461 5.178 1.00 0.51 C ATOM 227 CG ARG A 14 2.016 13.336 6.391 1.00 0.65 C ATOM 228 CD ARG A 14 2.271 14.781 5.997 1.00 1.57 C ATOM 229 NE ARG A 14 1.034 15.556 5.963 1.00 2.36 N ATOM 230 CZ ARG A 14 0.979 16.871 5.743 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.093 17.569 5.537 1.00 3.59 N ATOM 232 NH2 ARG A 14 -0.195 17.491 5.730 1.00 4.38 N ATOM 0 H ARG A 14 -0.801 11.996 5.536 1.00 0.58 H new ATOM 0 HA ARG A 14 0.748 14.007 4.046 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.500 11.452 5.520 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.639 12.392 4.576 1.00 0.51 H new ATOM 0 HG2 ARG A 14 1.171 13.290 7.077 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.882 12.947 6.926 1.00 0.65 H new ATOM 0 HD2 ARG A 14 2.965 15.234 6.704 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.748 14.813 5.017 1.00 1.57 H new ATOM 0 HE ARG A 14 0.156 15.061 6.117 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.998 17.099 5.546 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.042 18.574 5.370 1.00 3.59 H new ATOM 0 HH21 ARG A 14 -1.053 16.962 5.888 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.239 18.496 5.562 1.00 4.38 H new ATOM 246 N SER A 15 1.422 12.520 2.053 1.00 0.50 N ATOM 247 CA SER A 15 1.505 11.829 0.769 1.00 0.55 C ATOM 248 C SER A 15 2.530 10.695 0.821 1.00 0.51 C ATOM 249 O SER A 15 2.262 9.588 0.351 1.00 0.54 O ATOM 250 CB SER A 15 1.848 12.817 -0.343 1.00 0.66 C ATOM 251 OG SER A 15 2.715 12.247 -1.311 1.00 0.69 O ATOM 0 H SER A 15 2.072 13.299 2.154 1.00 0.50 H new ATOM 0 HA SER A 15 0.531 11.389 0.554 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.930 13.149 -0.829 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.318 13.701 0.089 1.00 0.66 H new ATOM 0 HG SER A 15 2.910 12.910 -2.006 1.00 0.69 H new ATOM 257 N ASP A 16 3.701 10.979 1.395 1.00 0.49 N ATOM 258 CA ASP A 16 4.766 9.981 1.508 1.00 0.53 C ATOM 259 C ASP A 16 4.411 8.904 2.534 1.00 0.48 C ATOM 260 O ASP A 16 4.677 7.721 2.314 1.00 0.52 O ATOM 261 CB ASP A 16 6.103 10.652 1.867 1.00 0.59 C ATOM 262 CG ASP A 16 6.138 11.221 3.276 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.210 11.976 3.643 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.102 10.920 4.010 1.00 1.14 O ATOM 0 H ASP A 16 3.935 11.891 1.788 1.00 0.49 H new ATOM 0 HA ASP A 16 4.872 9.496 0.538 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.907 9.924 1.758 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.301 11.454 1.155 1.00 0.59 H new ATOM 269 N HIS A 17 3.801 9.317 3.647 1.00 0.44 N ATOM 270 CA HIS A 17 3.400 8.378 4.695 1.00 0.44 C ATOM 271 C HIS A 17 2.308 7.445 4.187 1.00 0.38 C ATOM 272 O HIS A 17 2.352 6.237 4.422 1.00 0.42 O ATOM 273 CB HIS A 17 2.901 9.126 5.930 1.00 0.48 C ATOM 274 CG HIS A 17 3.965 9.906 6.641 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.733 10.596 7.812 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.269 10.108 6.340 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.848 11.189 8.198 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.795 10.908 7.323 1.00 0.76 N ATOM 0 H HIS A 17 3.575 10.292 3.845 1.00 0.44 H new ATOM 0 HA HIS A 17 4.275 7.788 4.969 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.103 9.807 5.632 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.465 8.409 6.625 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.797 9.713 5.485 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.965 11.800 9.080 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.761 11.233 7.370 1.00 0.76 H new ATOM 287 N LEU A 18 1.334 8.013 3.476 1.00 0.35 N ATOM 288 CA LEU A 18 0.236 7.236 2.916 1.00 0.35 C ATOM 289 C LEU A 18 0.768 6.164 1.981 1.00 0.37 C ATOM 290 O LEU A 18 0.366 5.002 2.061 1.00 0.39 O ATOM 291 CB LEU A 18 -0.712 8.152 2.154 1.00 0.44 C ATOM 292 CG LEU A 18 -2.020 7.510 1.707 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.091 8.571 1.555 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.834 6.749 0.407 1.00 0.85 C ATOM 0 H LEU A 18 1.286 9.012 3.276 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.302 6.757 3.734 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.945 9.011 2.783 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.194 8.533 1.274 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.335 6.797 2.469 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.023 8.104 1.235 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.245 9.072 2.511 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.777 9.301 0.809 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.782 6.300 0.109 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.497 7.434 -0.371 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.090 5.965 0.548 1.00 0.85 H new ATOM 306 N THR A 19 1.680 6.563 1.094 1.00 0.42 N ATOM 307 CA THR A 19 2.272 5.635 0.145 1.00 0.50 C ATOM 308 C THR A 19 3.001 4.511 0.880 1.00 0.55 C ATOM 309 O THR A 19 3.025 3.372 0.408 1.00 0.62 O ATOM 310 CB THR A 19 3.227 6.366 -0.806 1.00 0.59 C ATOM 311 OG1 THR A 19 2.567 7.438 -1.457 1.00 0.59 O ATOM 312 CG2 THR A 19 3.813 5.471 -1.878 1.00 0.73 C ATOM 0 H THR A 19 2.021 7.521 1.017 1.00 0.42 H new ATOM 0 HA THR A 19 1.471 5.196 -0.449 1.00 0.50 H new ATOM 0 HB THR A 19 4.038 6.726 -0.173 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.459 8.184 -0.831 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.479 6.054 -2.515 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.374 4.662 -1.410 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.008 5.052 -2.482 1.00 0.73 H new ATOM 320 N LEU A 20 3.568 4.828 2.052 1.00 0.54 N ATOM 321 CA LEU A 20 4.263 3.829 2.860 1.00 0.63 C ATOM 322 C LEU A 20 3.307 2.682 3.180 1.00 0.62 C ATOM 323 O LEU A 20 3.677 1.510 3.108 1.00 0.71 O ATOM 324 CB LEU A 20 4.790 4.463 4.155 1.00 0.64 C ATOM 325 CG LEU A 20 5.657 3.558 5.038 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.800 2.542 5.779 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.725 2.859 4.208 1.00 0.87 C ATOM 0 H LEU A 20 3.557 5.764 2.456 1.00 0.54 H new ATOM 0 HA LEU A 20 5.114 3.441 2.299 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.371 5.348 3.894 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.938 4.804 4.743 1.00 0.64 H new ATOM 0 HG LEU A 20 6.156 4.184 5.778 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.437 1.911 6.399 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.081 3.064 6.411 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.266 1.922 5.059 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.329 2.222 4.854 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.248 2.249 3.440 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.364 3.605 3.734 1.00 0.87 H new ATOM 339 N HIS A 21 2.069 3.044 3.516 1.00 0.53 N ATOM 340 CA HIS A 21 1.026 2.080 3.833 1.00 0.53 C ATOM 341 C HIS A 21 0.775 1.132 2.672 1.00 0.54 C ATOM 342 O HIS A 21 0.750 -0.081 2.848 1.00 0.60 O ATOM 343 CB HIS A 21 -0.282 2.830 4.186 1.00 0.47 C ATOM 344 CG HIS A 21 -1.429 2.613 3.228 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.188 3.627 2.693 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.953 1.464 2.727 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.131 3.071 1.920 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.027 1.763 1.908 1.00 0.47 N ATOM 0 H HIS A 21 1.765 4.016 3.575 1.00 0.53 H new ATOM 0 HA HIS A 21 1.358 1.488 4.686 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.600 2.523 5.183 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.068 3.898 4.234 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.057 4.625 2.856 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.587 0.470 2.936 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.880 3.628 1.377 1.00 0.88 H new ATOM 356 N ILE A 22 0.544 1.711 1.501 1.00 0.51 N ATOM 357 CA ILE A 22 0.222 0.947 0.295 1.00 0.54 C ATOM 358 C ILE A 22 1.255 -0.138 -0.031 1.00 0.63 C ATOM 359 O ILE A 22 0.978 -1.030 -0.835 1.00 0.70 O ATOM 360 CB ILE A 22 0.000 1.877 -0.921 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.883 3.066 -0.524 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.664 1.121 -2.062 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.557 4.337 -1.262 1.00 0.51 C ATOM 0 H ILE A 22 0.574 2.720 1.357 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.712 0.429 0.513 1.00 0.54 H new ATOM 0 HB ILE A 22 0.974 2.239 -1.252 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.926 2.809 -0.706 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.780 3.242 0.547 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.811 1.793 -2.907 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.028 0.290 -2.366 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.629 0.738 -1.731 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.223 5.133 -0.928 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.476 4.620 -1.061 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.688 4.180 -2.333 1.00 0.51 H new ATOM 375 N LEU A 23 2.426 -0.096 0.614 1.00 0.65 N ATOM 376 CA LEU A 23 3.444 -1.119 0.392 1.00 0.75 C ATOM 377 C LEU A 23 2.868 -2.510 0.684 1.00 0.79 C ATOM 378 O LEU A 23 3.244 -3.488 0.036 1.00 0.86 O ATOM 379 CB LEU A 23 4.676 -0.863 1.266 1.00 0.84 C ATOM 380 CG LEU A 23 5.814 -0.110 0.572 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.569 0.757 1.568 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.761 -1.087 -0.111 1.00 1.27 C ATOM 0 H LEU A 23 2.687 0.627 1.285 1.00 0.65 H new ATOM 0 HA LEU A 23 3.751 -1.074 -0.653 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.368 -0.297 2.145 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.057 -1.821 1.621 1.00 0.84 H new ATOM 0 HG LEU A 23 5.381 0.540 -0.189 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.374 1.284 1.055 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.886 1.481 2.011 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.989 0.128 2.353 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.564 -0.535 -0.599 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.185 -1.762 0.632 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.213 -1.665 -0.856 1.00 1.27 H new ATOM 394 N LEU A 24 1.940 -2.587 1.654 1.00 0.77 N ATOM 395 CA LEU A 24 1.302 -3.862 2.010 1.00 0.85 C ATOM 396 C LEU A 24 0.600 -4.488 0.802 1.00 0.79 C ATOM 397 O LEU A 24 0.642 -5.705 0.617 1.00 0.83 O ATOM 398 CB LEU A 24 0.289 -3.687 3.153 1.00 0.91 C ATOM 399 CG LEU A 24 -0.655 -2.484 3.036 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.025 -2.901 2.522 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.782 -1.790 4.384 1.00 1.80 C ATOM 0 H LEU A 24 1.619 -1.788 2.200 1.00 0.77 H new ATOM 0 HA LEU A 24 2.097 -4.528 2.345 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.315 -4.592 3.219 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.839 -3.602 4.090 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.229 -1.787 2.314 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.669 -2.025 2.451 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.921 -3.356 1.537 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.468 -3.622 3.209 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.454 -0.937 4.292 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.182 -2.490 5.117 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.199 -1.445 4.710 1.00 1.80 H new