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= -3.15! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -3.74! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.5! C(o=-16!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ -111:sc= 0.565 (180deg=-0.0922) 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= -0.277 X(o=-0.28,f=-0.43) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.570 9.169 -0.770 1.00 0.50 N ATOM 65 CA ALA A 4 -7.311 7.911 -0.763 1.00 0.42 C ATOM 66 C ALA A 4 -6.596 6.848 -1.596 1.00 0.41 C ATOM 67 O ALA A 4 -6.105 7.132 -2.692 1.00 0.55 O ATOM 68 CB ALA A 4 -8.727 8.125 -1.280 1.00 0.49 C ATOM 0 HA ALA A 4 -7.364 7.556 0.266 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.266 7.177 -1.268 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.242 8.843 -0.643 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.688 8.508 -2.300 1.00 0.49 H new ATOM 74 N CYS A 5 -6.539 5.622 -1.071 1.00 0.36 N ATOM 75 CA CYS A 5 -5.882 4.515 -1.767 1.00 0.37 C ATOM 76 C CYS A 5 -6.771 3.959 -2.881 1.00 0.45 C ATOM 77 O CYS A 5 -7.980 3.814 -2.704 1.00 0.50 O ATOM 78 CB CYS A 5 -5.532 3.394 -0.783 1.00 0.38 C ATOM 79 SG CYS A 5 -4.256 2.260 -1.376 1.00 0.40 S ATOM 0 H CYS A 5 -6.940 5.372 -0.167 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.966 4.902 -2.212 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.199 3.839 0.155 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.435 2.824 -0.563 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.623 1.750 -0.361 1.00 0.40 H new ATOM 85 N PRO A 6 -6.178 3.634 -4.047 1.00 0.49 N ATOM 86 CA PRO A 6 -6.925 3.081 -5.184 1.00 0.59 C ATOM 87 C PRO A 6 -7.381 1.636 -4.945 1.00 0.60 C ATOM 88 O PRO A 6 -8.303 1.154 -5.603 1.00 0.67 O ATOM 89 CB PRO A 6 -5.916 3.140 -6.332 1.00 0.63 C ATOM 90 CG PRO A 6 -4.585 3.066 -5.668 1.00 0.56 C ATOM 91 CD PRO A 6 -4.738 3.772 -4.348 1.00 0.48 C ATOM 0 HA PRO A 6 -7.844 3.637 -5.373 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.058 2.313 -7.027 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.022 4.061 -6.906 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.279 2.030 -5.523 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.818 3.543 -6.278 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.121 3.315 -3.575 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.441 4.818 -4.416 1.00 0.48 H new ATOM 99 N GLU A 7 -6.726 0.950 -4.000 1.00 0.56 N ATOM 100 CA GLU A 7 -7.058 -0.433 -3.677 1.00 0.62 C ATOM 101 C GLU A 7 -7.951 -0.515 -2.439 1.00 0.64 C ATOM 102 O GLU A 7 -8.961 -1.222 -2.443 1.00 0.74 O ATOM 103 CB GLU A 7 -5.776 -1.232 -3.441 1.00 0.64 C ATOM 104 CG GLU A 7 -5.274 -1.970 -4.672 1.00 1.05 C ATOM 105 CD GLU A 7 -3.897 -2.573 -4.465 1.00 1.65 C ATOM 106 OE1 GLU A 7 -2.900 -1.827 -4.574 1.00 2.44 O ATOM 107 OE2 GLU A 7 -3.816 -3.788 -4.193 1.00 1.92 O ATOM 0 H GLU A 7 -5.961 1.337 -3.447 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.605 -0.855 -4.520 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.996 -0.555 -3.093 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.951 -1.954 -2.643 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.978 -2.761 -4.930 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.243 -1.282 -5.517 1.00 1.05 H new ATOM 114 N CYS A 8 -7.567 0.201 -1.380 1.00 0.56 N ATOM 115 CA CYS A 8 -8.325 0.198 -0.130 1.00 0.60 C ATOM 116 C CYS A 8 -8.920 1.571 0.174 1.00 0.55 C ATOM 117 O CYS A 8 -8.597 2.562 -0.481 1.00 0.52 O ATOM 118 CB CYS A 8 -7.425 -0.242 1.023 1.00 0.62 C ATOM 119 SG CYS A 8 -6.142 0.958 1.449 1.00 0.51 S ATOM 0 H CYS A 8 -6.735 0.790 -1.365 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.149 -0.506 -0.244 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.042 -0.427 1.902 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.951 -1.188 0.761 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.414 1.206 0.401 1.00 0.51 H new ATOM 125 N PRO A 9 -9.811 1.642 1.179 1.00 0.60 N ATOM 126 CA PRO A 9 -10.465 2.882 1.582 1.00 0.60 C ATOM 127 C PRO A 9 -9.702 3.644 2.674 1.00 0.53 C ATOM 128 O PRO A 9 -10.314 4.220 3.577 1.00 0.61 O ATOM 129 CB PRO A 9 -11.805 2.369 2.111 1.00 0.71 C ATOM 130 CG PRO A 9 -11.496 1.029 2.702 1.00 0.74 C ATOM 131 CD PRO A 9 -10.261 0.506 2.002 1.00 0.69 C ATOM 0 HA PRO A 9 -10.537 3.601 0.766 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.220 3.045 2.859 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.541 2.288 1.311 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.324 1.112 3.775 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.334 0.346 2.566 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.496 0.202 2.716 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.489 -0.366 1.389 1.00 0.69 H new ATOM 139 N LYS A 10 -8.366 3.657 2.588 1.00 0.45 N ATOM 140 CA LYS A 10 -7.548 4.362 3.573 1.00 0.40 C ATOM 141 C LYS A 10 -7.450 5.850 3.233 1.00 0.36 C ATOM 142 O LYS A 10 -7.692 6.257 2.095 1.00 0.45 O ATOM 143 CB LYS A 10 -6.146 3.746 3.673 1.00 0.42 C ATOM 144 CG LYS A 10 -6.140 2.314 4.188 1.00 0.59 C ATOM 145 CD LYS A 10 -6.324 2.259 5.699 1.00 0.95 C ATOM 146 CE LYS A 10 -5.039 2.610 6.435 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.115 3.947 7.088 1.00 2.02 N ATOM 0 H LYS A 10 -7.836 3.191 1.852 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.036 4.258 4.542 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.678 3.770 2.689 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.535 4.362 4.332 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.937 1.749 3.703 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.199 1.834 3.918 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -7.113 2.950 5.995 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.649 1.260 5.990 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.834 1.850 7.189 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.205 2.596 5.734 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.477 4.608 6.601 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.090 4.305 7.034 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.831 3.863 8.085 1.00 2.02 H new ATOM 161 N ARG A 11 -7.099 6.650 4.235 1.00 0.35 N ATOM 162 CA ARG A 11 -6.969 8.100 4.068 1.00 0.36 C ATOM 163 C ARG A 11 -5.878 8.645 4.985 1.00 0.40 C ATOM 164 O ARG A 11 -5.833 8.314 6.171 1.00 0.48 O ATOM 165 CB ARG A 11 -8.304 8.797 4.355 1.00 0.44 C ATOM 166 CG ARG A 11 -9.018 8.272 5.594 1.00 0.53 C ATOM 167 CD ARG A 11 -10.434 8.813 5.697 1.00 1.11 C ATOM 168 NE ARG A 11 -11.282 7.977 6.546 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.557 8.252 6.834 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.142 9.342 6.342 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.250 7.432 7.616 1.00 2.89 N ATOM 0 H ARG A 11 -6.898 6.319 5.179 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.689 8.304 3.034 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.127 9.866 4.475 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.959 8.677 3.492 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.046 7.183 5.564 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.455 8.552 6.485 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.406 9.826 6.099 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.871 8.877 4.700 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.874 7.131 6.943 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.616 9.975 5.740 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.116 9.544 6.567 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.808 6.594 7.995 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.224 7.640 7.837 1.00 2.89 H new ATOM 185 N PHE A 12 -4.978 9.457 4.423 1.00 0.44 N ATOM 186 CA PHE A 12 -3.866 10.013 5.193 1.00 0.53 C ATOM 187 C PHE A 12 -3.673 11.501 4.917 1.00 0.62 C ATOM 188 O PHE A 12 -3.976 11.989 3.826 1.00 0.66 O ATOM 189 CB PHE A 12 -2.574 9.261 4.865 1.00 0.56 C ATOM 190 CG PHE A 12 -2.705 7.759 4.888 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.577 7.115 4.025 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.950 6.992 5.760 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.693 5.746 4.026 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.066 5.613 5.768 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.940 4.991 4.897 1.00 0.47 C ATOM 0 H PHE A 12 -4.998 9.742 3.444 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.107 9.894 6.249 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.230 9.568 3.878 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.804 9.557 5.578 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.175 7.698 3.341 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.264 7.475 6.440 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.375 5.262 3.343 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.475 5.024 6.454 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.032 3.915 4.899 1.00 0.47 H new ATOM 205 N MET A 13 -3.151 12.214 5.918 1.00 0.69 N ATOM 206 CA MET A 13 -2.893 13.648 5.795 1.00 0.79 C ATOM 207 C MET A 13 -1.626 13.906 4.976 1.00 0.70 C ATOM 208 O MET A 13 -1.508 14.939 4.313 1.00 0.76 O ATOM 209 CB MET A 13 -2.754 14.286 7.181 1.00 0.91 C ATOM 210 CG MET A 13 -4.084 14.544 7.872 1.00 1.48 C ATOM 211 SD MET A 13 -3.904 15.507 9.386 1.00 1.96 S ATOM 212 CE MET A 13 -4.066 14.224 10.625 1.00 3.12 C ATOM 0 H MET A 13 -2.899 11.819 6.824 1.00 0.69 H new ATOM 0 HA MET A 13 -3.739 14.099 5.278 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.147 13.636 7.811 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.216 15.229 7.085 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.749 15.071 7.187 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.558 13.591 8.106 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.977 14.664 11.618 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.040 13.744 10.527 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.280 13.482 10.485 1.00 3.12 H new ATOM 222 N ARG A 14 -0.684 12.959 5.025 1.00 0.58 N ATOM 223 CA ARG A 14 0.571 13.078 4.288 1.00 0.52 C ATOM 224 C ARG A 14 0.521 12.270 2.993 1.00 0.48 C ATOM 225 O ARG A 14 -0.279 11.342 2.858 1.00 0.48 O ATOM 226 CB ARG A 14 1.741 12.597 5.149 1.00 0.51 C ATOM 227 CG ARG A 14 2.072 13.525 6.309 1.00 0.65 C ATOM 228 CD ARG A 14 3.057 12.884 7.275 1.00 1.57 C ATOM 229 NE ARG A 14 4.382 12.706 6.676 1.00 2.36 N ATOM 230 CZ ARG A 14 5.521 12.661 7.373 1.00 3.31 C ATOM 231 NH1 ARG A 14 5.509 12.776 8.699 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.677 12.496 6.740 1.00 4.38 N ATOM 0 H ARG A 14 -0.770 12.101 5.570 1.00 0.58 H new ATOM 0 HA ARG A 14 0.716 14.129 4.039 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.508 11.608 5.543 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.624 12.489 4.519 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.492 14.454 5.924 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.157 13.785 6.841 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.144 13.504 8.167 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.672 11.916 7.595 1.00 1.57 H new ATOM 0 HE ARG A 14 4.439 12.610 5.662 1.00 2.36 H new ATOM 0 HH11 ARG A 14 4.625 12.900 9.192 1.00 3.59 H new ATOM 0 HH12 ARG A 14 6.384 12.740 9.222 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.694 12.404 5.724 1.00 4.38 H new ATOM 0 HH22 ARG A 14 7.548 12.461 7.270 1.00 4.38 H new ATOM 246 N SER A 15 1.387 12.628 2.046 1.00 0.50 N ATOM 247 CA SER A 15 1.451 11.939 0.760 1.00 0.55 C ATOM 248 C SER A 15 2.498 10.823 0.785 1.00 0.51 C ATOM 249 O SER A 15 2.253 9.724 0.284 1.00 0.54 O ATOM 250 CB SER A 15 1.741 12.933 -0.364 1.00 0.66 C ATOM 251 OG SER A 15 3.043 12.764 -0.907 1.00 0.69 O ATOM 0 H SER A 15 2.055 13.393 2.146 1.00 0.50 H new ATOM 0 HA SER A 15 0.481 11.480 0.571 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.001 12.811 -1.155 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.637 13.949 0.016 1.00 0.66 H new ATOM 0 HG SER A 15 3.186 13.418 -1.623 1.00 0.69 H new ATOM 257 N ASP A 16 3.661 11.112 1.375 1.00 0.49 N ATOM 258 CA ASP A 16 4.742 10.133 1.467 1.00 0.53 C ATOM 259 C ASP A 16 4.374 8.997 2.417 1.00 0.48 C ATOM 260 O ASP A 16 4.503 7.822 2.067 1.00 0.52 O ATOM 261 CB ASP A 16 6.038 10.803 1.932 1.00 0.59 C ATOM 262 CG ASP A 16 7.234 10.394 1.093 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.832 9.338 1.389 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.571 11.129 0.142 1.00 1.14 O ATOM 0 H ASP A 16 3.876 12.016 1.795 1.00 0.49 H new ATOM 0 HA ASP A 16 4.897 9.715 0.472 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.920 11.886 1.888 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.224 10.545 2.975 1.00 0.59 H new ATOM 269 N HIS A 17 3.908 9.354 3.616 1.00 0.44 N ATOM 270 CA HIS A 17 3.512 8.360 4.613 1.00 0.44 C ATOM 271 C HIS A 17 2.400 7.467 4.073 1.00 0.38 C ATOM 272 O HIS A 17 2.435 6.248 4.246 1.00 0.42 O ATOM 273 CB HIS A 17 3.048 9.041 5.900 1.00 0.48 C ATOM 274 CG HIS A 17 4.138 9.257 6.900 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.891 9.527 8.227 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.485 9.252 6.762 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.036 9.678 8.863 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.020 9.516 7.998 1.00 0.76 N ATOM 0 H HIS A 17 3.796 10.322 3.918 1.00 0.44 H new ATOM 0 HA HIS A 17 4.383 7.743 4.834 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.603 10.004 5.649 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.264 8.437 6.357 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.035 9.074 5.850 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.150 9.897 9.914 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.015 9.577 8.213 1.00 0.76 H new ATOM 287 N LEU A 18 1.419 8.082 3.409 1.00 0.35 N ATOM 288 CA LEU A 18 0.306 7.343 2.830 1.00 0.35 C ATOM 289 C LEU A 18 0.811 6.303 1.843 1.00 0.37 C ATOM 290 O LEU A 18 0.401 5.142 1.889 1.00 0.39 O ATOM 291 CB LEU A 18 -0.641 8.300 2.119 1.00 0.44 C ATOM 292 CG LEU A 18 -1.922 7.670 1.583 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.985 8.734 1.417 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.669 6.956 0.268 1.00 0.85 C ATOM 0 H LEU A 18 1.377 9.090 3.261 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.226 6.837 3.635 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.910 9.099 2.810 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.108 8.763 1.288 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.272 6.928 2.301 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.898 8.279 1.034 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.188 9.199 2.382 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.635 9.492 0.716 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.599 6.516 -0.092 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.297 7.669 -0.467 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.929 6.169 0.417 1.00 0.85 H new ATOM 306 N THR A 19 1.709 6.728 0.952 1.00 0.42 N ATOM 307 CA THR A 19 2.270 5.829 -0.040 1.00 0.50 C ATOM 308 C THR A 19 3.007 4.676 0.640 1.00 0.55 C ATOM 309 O THR A 19 3.002 3.549 0.139 1.00 0.62 O ATOM 310 CB THR A 19 3.212 6.580 -0.989 1.00 0.59 C ATOM 311 OG1 THR A 19 2.536 7.654 -1.618 1.00 0.59 O ATOM 312 CG2 THR A 19 3.792 5.704 -2.080 1.00 0.73 C ATOM 0 H THR A 19 2.057 7.685 0.902 1.00 0.42 H new ATOM 0 HA THR A 19 1.449 5.419 -0.629 1.00 0.50 H new ATOM 0 HB THR A 19 4.028 6.937 -0.361 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.422 8.388 -0.979 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.449 6.300 -2.714 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.362 4.891 -1.630 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.983 5.290 -2.682 1.00 0.73 H new ATOM 320 N LEU A 20 3.617 4.959 1.799 1.00 0.54 N ATOM 321 CA LEU A 20 4.327 3.936 2.559 1.00 0.63 C ATOM 322 C LEU A 20 3.369 2.799 2.905 1.00 0.62 C ATOM 323 O LEU A 20 3.709 1.624 2.779 1.00 0.71 O ATOM 324 CB LEU A 20 4.927 4.538 3.836 1.00 0.64 C ATOM 325 CG LEU A 20 5.972 3.675 4.552 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.323 2.467 5.214 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.064 3.234 3.585 1.00 0.87 C ATOM 0 H LEU A 20 3.630 5.886 2.225 1.00 0.54 H new ATOM 0 HA LEU A 20 5.142 3.543 1.952 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.384 5.495 3.584 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.115 4.746 4.533 1.00 0.64 H new ATOM 0 HG LEU A 20 6.430 4.283 5.332 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.087 1.872 5.715 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.588 2.804 5.945 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.828 1.859 4.457 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.794 2.623 4.115 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.621 2.651 2.777 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.559 4.112 3.170 1.00 0.87 H new ATOM 339 N HIS A 21 2.159 3.174 3.325 1.00 0.53 N ATOM 340 CA HIS A 21 1.119 2.216 3.675 1.00 0.53 C ATOM 341 C HIS A 21 0.875 1.225 2.547 1.00 0.54 C ATOM 342 O HIS A 21 0.856 0.019 2.763 1.00 0.60 O ATOM 343 CB HIS A 21 -0.198 2.965 4.000 1.00 0.47 C ATOM 344 CG HIS A 21 -1.337 2.719 3.035 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.103 3.716 2.478 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.845 1.556 2.547 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.030 3.138 1.702 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.913 1.831 1.710 1.00 0.47 N ATOM 0 H HIS A 21 1.877 4.149 3.430 1.00 0.53 H new ATOM 0 HA HIS A 21 1.455 1.661 4.551 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.523 2.678 5.000 1.00 0.47 H new ATOM 0 HB3 HIS A 21 0.009 4.035 4.027 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.986 4.718 2.629 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.472 0.569 2.777 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.778 3.679 1.141 1.00 0.88 H new ATOM 356 N ILE A 22 0.636 1.766 1.358 1.00 0.51 N ATOM 357 CA ILE A 22 0.313 0.966 0.176 1.00 0.54 C ATOM 358 C ILE A 22 1.323 -0.155 -0.098 1.00 0.63 C ATOM 359 O ILE A 22 1.024 -1.081 -0.852 1.00 0.70 O ATOM 360 CB ILE A 22 0.125 1.859 -1.074 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.751 3.070 -0.732 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.530 1.074 -2.201 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.401 4.311 -1.508 1.00 0.51 C ATOM 0 H ILE A 22 0.660 2.771 1.183 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.634 0.475 0.399 1.00 0.54 H new ATOM 0 HB ILE A 22 1.109 2.198 -1.398 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.794 2.817 -0.921 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.662 3.282 0.334 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.653 1.720 -3.070 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.099 0.224 -2.466 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.506 0.715 -1.875 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.063 5.124 -1.212 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.632 4.590 -1.301 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.518 4.118 -2.574 1.00 0.51 H new ATOM 375 N LEU A 23 2.496 -0.106 0.540 1.00 0.65 N ATOM 376 CA LEU A 23 3.492 -1.162 0.368 1.00 0.75 C ATOM 377 C LEU A 23 2.895 -2.522 0.756 1.00 0.79 C ATOM 378 O LEU A 23 3.264 -3.549 0.187 1.00 0.86 O ATOM 379 CB LEU A 23 4.739 -0.875 1.211 1.00 0.84 C ATOM 380 CG LEU A 23 5.865 -0.137 0.479 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.427 1.269 0.092 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.116 -0.087 1.343 1.00 1.27 C ATOM 0 H LEU A 23 2.775 0.644 1.172 1.00 0.65 H new ATOM 0 HA LEU A 23 3.784 -1.189 -0.682 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.444 -0.285 2.079 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.130 -1.821 1.586 1.00 0.84 H new ATOM 0 HG LEU A 23 6.096 -0.685 -0.435 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.242 1.774 -0.426 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.559 1.212 -0.565 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.166 1.829 0.990 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.906 0.440 0.809 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.895 0.436 2.273 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.444 -1.102 1.567 1.00 1.27 H new ATOM 394 N LEU A 24 1.961 -2.518 1.722 1.00 0.77 N ATOM 395 CA LEU A 24 1.305 -3.754 2.174 1.00 0.85 C ATOM 396 C LEU A 24 0.535 -4.437 1.040 1.00 0.79 C ATOM 397 O LEU A 24 0.444 -5.665 1.001 1.00 0.83 O ATOM 398 CB LEU A 24 0.345 -3.479 3.340 1.00 0.91 C ATOM 399 CG LEU A 24 -0.618 -2.300 3.152 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.996 -2.771 2.710 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.716 -1.500 4.442 1.00 1.80 C ATOM 0 H LEU A 24 1.645 -1.676 2.203 1.00 0.77 H new ATOM 0 HA LEU A 24 2.099 -4.422 2.510 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.244 -4.378 3.520 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.937 -3.300 4.238 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.222 -1.660 2.364 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.653 -1.910 2.586 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.912 -3.302 1.762 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.412 -3.439 3.465 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.402 -0.664 4.301 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.086 -2.142 5.241 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.270 -1.119 4.710 1.00 1.80 H new