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 -167:sc= -4! USER MOD Set 1.2: A 8 CYS SG : rot -122:sc= -3.09! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.35! C(o=-16!,f=-17!) USER MOD Single : A 10 LYS NZ :NH3+ -146:sc= -0.194 (180deg=-1.74!) 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 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 78:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.638 9.288 -0.674 1.00 0.50 N ATOM 65 CA ALA A 4 -7.392 8.039 -0.611 1.00 0.42 C ATOM 66 C ALA A 4 -6.751 6.977 -1.503 1.00 0.41 C ATOM 67 O ALA A 4 -6.418 7.247 -2.660 1.00 0.55 O ATOM 68 CB ALA A 4 -8.841 8.273 -1.017 1.00 0.49 C ATOM 0 HA ALA A 4 -7.374 7.678 0.417 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.390 7.333 -0.965 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.296 8.997 -0.341 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.876 8.657 -2.036 1.00 0.49 H new ATOM 74 N CYS A 5 -6.574 5.773 -0.959 1.00 0.36 N ATOM 75 CA CYS A 5 -5.964 4.675 -1.707 1.00 0.37 C ATOM 76 C CYS A 5 -6.872 4.201 -2.841 1.00 0.45 C ATOM 77 O CYS A 5 -8.082 4.056 -2.659 1.00 0.50 O ATOM 78 CB CYS A 5 -5.654 3.500 -0.776 1.00 0.38 C ATOM 79 SG CYS A 5 -4.330 2.418 -1.363 1.00 0.40 S ATOM 0 H CYS A 5 -6.844 5.534 -0.005 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.036 5.050 -2.140 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.381 3.890 0.204 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.559 2.908 -0.643 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.325 1.321 -0.666 1.00 0.40 H new ATOM 85 N PRO A 6 -6.294 3.944 -4.031 1.00 0.49 N ATOM 86 CA PRO A 6 -7.053 3.471 -5.194 1.00 0.59 C ATOM 87 C PRO A 6 -7.495 2.009 -5.052 1.00 0.60 C ATOM 88 O PRO A 6 -8.430 1.571 -5.725 1.00 0.67 O ATOM 89 CB PRO A 6 -6.058 3.619 -6.347 1.00 0.63 C ATOM 90 CG PRO A 6 -4.718 3.493 -5.708 1.00 0.56 C ATOM 91 CD PRO A 6 -4.854 4.086 -4.332 1.00 0.48 C ATOM 0 HA PRO A 6 -7.977 4.032 -5.332 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.210 2.849 -7.103 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.170 4.582 -6.846 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.409 2.449 -5.654 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.959 4.020 -6.286 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.239 3.556 -3.605 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.542 5.130 -4.313 1.00 0.48 H new ATOM 99 N GLU A 7 -6.816 1.262 -4.175 1.00 0.56 N ATOM 100 CA GLU A 7 -7.134 -0.145 -3.947 1.00 0.62 C ATOM 101 C GLU A 7 -7.994 -0.325 -2.694 1.00 0.64 C ATOM 102 O GLU A 7 -9.015 -1.013 -2.732 1.00 0.74 O ATOM 103 CB GLU A 7 -5.846 -0.965 -3.818 1.00 0.64 C ATOM 104 CG GLU A 7 -5.917 -2.327 -4.489 1.00 1.05 C ATOM 105 CD GLU A 7 -6.754 -3.322 -3.706 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.221 -3.922 -2.748 1.00 2.44 O ATOM 107 OE2 GLU A 7 -7.941 -3.502 -4.051 1.00 1.92 O ATOM 0 H GLU A 7 -6.041 1.613 -3.612 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.704 -0.502 -4.805 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.021 -0.399 -4.251 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.618 -1.102 -2.761 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.336 -2.214 -5.489 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.908 -2.722 -4.609 1.00 1.05 H new ATOM 114 N CYS A 8 -7.574 0.292 -1.585 1.00 0.56 N ATOM 115 CA CYS A 8 -8.309 0.189 -0.325 1.00 0.60 C ATOM 116 C CYS A 8 -8.960 1.520 0.053 1.00 0.55 C ATOM 117 O CYS A 8 -8.700 2.551 -0.566 1.00 0.52 O ATOM 118 CB CYS A 8 -7.378 -0.272 0.798 1.00 0.62 C ATOM 119 SG CYS A 8 -6.210 0.990 1.357 1.00 0.51 S ATOM 0 H CYS A 8 -6.732 0.865 -1.536 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.100 -0.549 -0.463 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -7.982 -0.593 1.647 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.819 -1.143 0.457 1.00 0.62 H new ATOM 0 HG CYS A 8 -4.995 0.550 1.216 1.00 0.51 H new ATOM 125 N PRO A 9 -9.826 1.501 1.078 1.00 0.60 N ATOM 126 CA PRO A 9 -10.532 2.687 1.552 1.00 0.60 C ATOM 127 C PRO A 9 -9.780 3.436 2.660 1.00 0.53 C ATOM 128 O PRO A 9 -10.398 3.952 3.595 1.00 0.61 O ATOM 129 CB PRO A 9 -11.830 2.085 2.086 1.00 0.71 C ATOM 130 CG PRO A 9 -11.444 0.733 2.603 1.00 0.74 C ATOM 131 CD PRO A 9 -10.200 0.308 1.854 1.00 0.69 C ATOM 0 HA PRO A 9 -10.661 3.437 0.772 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.256 2.703 2.876 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.582 2.008 1.301 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.254 0.771 3.676 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.251 0.017 2.448 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.405 0.011 2.538 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.397 -0.545 1.205 1.00 0.69 H new ATOM 139 N LYS A 10 -8.448 3.506 2.552 1.00 0.45 N ATOM 140 CA LYS A 10 -7.640 4.204 3.551 1.00 0.40 C ATOM 141 C LYS A 10 -7.491 5.679 3.192 1.00 0.36 C ATOM 142 O LYS A 10 -7.679 6.076 2.040 1.00 0.45 O ATOM 143 CB LYS A 10 -6.248 3.566 3.698 1.00 0.42 C ATOM 144 CG LYS A 10 -6.226 2.226 4.430 1.00 0.59 C ATOM 145 CD LYS A 10 -7.556 1.488 4.344 1.00 0.95 C ATOM 146 CE LYS A 10 -7.499 0.151 5.067 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.785 -0.594 4.968 1.00 2.02 N ATOM 0 H LYS A 10 -7.913 3.091 1.789 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.161 4.117 4.504 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.822 3.427 2.704 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.600 4.263 4.228 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -5.440 1.600 4.009 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.975 2.393 5.477 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -8.344 2.104 4.777 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.817 1.326 3.298 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.696 -0.454 4.646 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.256 0.317 6.117 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.943 -1.132 5.844 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -9.566 0.079 4.830 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.745 -1.249 4.161 1.00 2.02 H new ATOM 161 N ARG A 11 -7.144 6.478 4.194 1.00 0.35 N ATOM 162 CA ARG A 11 -6.953 7.913 4.021 1.00 0.36 C ATOM 163 C ARG A 11 -5.815 8.400 4.908 1.00 0.40 C ATOM 164 O ARG A 11 -5.650 7.923 6.033 1.00 0.48 O ATOM 165 CB ARG A 11 -8.232 8.671 4.360 1.00 0.44 C ATOM 166 CG ARG A 11 -9.402 8.347 3.444 1.00 0.53 C ATOM 167 CD ARG A 11 -10.696 8.964 3.951 1.00 1.11 C ATOM 168 NE ARG A 11 -11.821 8.031 3.869 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.041 7.042 4.740 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.215 6.844 5.766 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.094 6.245 4.584 1.00 2.89 N ATOM 0 H ARG A 11 -6.987 6.150 5.147 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.702 8.102 2.977 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.515 8.445 5.388 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.032 9.741 4.312 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.192 8.715 2.440 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.518 7.266 3.370 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.564 9.282 4.985 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.923 9.857 3.369 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.479 8.143 3.098 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.405 7.451 5.893 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.393 6.086 6.425 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.731 6.389 3.801 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.264 5.489 5.247 1.00 2.89 H new ATOM 185 N PHE A 12 -5.017 9.329 4.391 1.00 0.44 N ATOM 186 CA PHE A 12 -3.875 9.850 5.139 1.00 0.53 C ATOM 187 C PHE A 12 -3.683 11.345 4.906 1.00 0.62 C ATOM 188 O PHE A 12 -3.944 11.854 3.813 1.00 0.66 O ATOM 189 CB PHE A 12 -2.598 9.102 4.748 1.00 0.56 C ATOM 190 CG PHE A 12 -2.730 7.600 4.770 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.607 6.958 3.911 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.972 6.830 5.639 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.728 5.590 3.914 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.091 5.452 5.646 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.973 4.832 4.780 1.00 0.47 C ATOM 0 H PHE A 12 -5.138 9.735 3.463 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.081 9.695 6.198 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.299 9.415 3.747 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.797 9.395 5.426 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.205 7.543 3.228 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.282 7.311 6.317 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.417 5.108 3.236 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.496 4.861 6.327 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.069 3.756 4.783 1.00 0.47 H new ATOM 205 N MET A 13 -3.209 12.038 5.941 1.00 0.69 N ATOM 206 CA MET A 13 -2.959 13.476 5.861 1.00 0.79 C ATOM 207 C MET A 13 -1.685 13.766 5.062 1.00 0.70 C ATOM 208 O MET A 13 -1.554 14.832 4.459 1.00 0.76 O ATOM 209 CB MET A 13 -2.837 14.075 7.266 1.00 0.91 C ATOM 210 CG MET A 13 -4.116 13.986 8.084 1.00 1.48 C ATOM 211 SD MET A 13 -3.807 13.990 9.860 1.00 1.96 S ATOM 212 CE MET A 13 -3.774 12.232 10.203 1.00 3.12 C ATOM 0 H MET A 13 -2.990 11.625 6.847 1.00 0.69 H new ATOM 0 HA MET A 13 -3.803 13.936 5.348 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.038 13.562 7.801 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.543 15.121 7.181 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.764 14.825 7.830 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.652 13.076 7.815 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.592 12.072 11.266 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.732 11.790 9.929 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.979 11.763 9.624 1.00 3.12 H new ATOM 222 N ARG A 14 -0.750 12.810 5.063 1.00 0.58 N ATOM 223 CA ARG A 14 0.511 12.960 4.340 1.00 0.52 C ATOM 224 C ARG A 14 0.465 12.223 3.003 1.00 0.48 C ATOM 225 O ARG A 14 -0.346 11.312 2.812 1.00 0.48 O ATOM 226 CB ARG A 14 1.676 12.428 5.184 1.00 0.51 C ATOM 227 CG ARG A 14 1.977 13.269 6.416 1.00 0.65 C ATOM 228 CD ARG A 14 1.062 12.916 7.580 1.00 1.57 C ATOM 229 NE ARG A 14 1.762 12.170 8.626 1.00 2.36 N ATOM 230 CZ ARG A 14 2.577 12.726 9.529 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.800 14.038 9.525 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.172 11.964 10.442 1.00 4.38 N ATOM 0 H ARG A 14 -0.846 11.924 5.558 1.00 0.58 H new ATOM 0 HA ARG A 14 0.663 14.022 4.147 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.449 11.409 5.498 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.570 12.379 4.562 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.015 13.121 6.712 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.863 14.325 6.172 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.647 13.830 8.004 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.223 12.325 7.214 1.00 1.57 H new ATOM 0 HE ARG A 14 1.619 11.161 8.669 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.347 14.630 8.829 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.423 14.451 10.218 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.006 10.958 10.453 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.794 12.386 11.132 1.00 4.38 H new ATOM 246 N SER A 15 1.340 12.622 2.082 1.00 0.50 N ATOM 247 CA SER A 15 1.406 12.000 0.762 1.00 0.55 C ATOM 248 C SER A 15 2.435 10.867 0.737 1.00 0.51 C ATOM 249 O SER A 15 2.164 9.789 0.205 1.00 0.54 O ATOM 250 CB SER A 15 1.724 13.049 -0.302 1.00 0.66 C ATOM 251 OG SER A 15 2.692 12.589 -1.232 1.00 0.69 O ATOM 0 H SER A 15 2.014 13.374 2.226 1.00 0.50 H new ATOM 0 HA SER A 15 0.431 11.566 0.539 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.810 13.315 -0.833 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.088 13.956 0.181 1.00 0.66 H new ATOM 0 HG SER A 15 2.866 13.288 -1.896 1.00 0.69 H new ATOM 257 N ASP A 16 3.610 11.118 1.319 1.00 0.49 N ATOM 258 CA ASP A 16 4.677 10.117 1.365 1.00 0.53 C ATOM 259 C ASP A 16 4.315 8.975 2.312 1.00 0.48 C ATOM 260 O ASP A 16 4.449 7.803 1.959 1.00 0.52 O ATOM 261 CB ASP A 16 5.996 10.757 1.799 1.00 0.59 C ATOM 262 CG ASP A 16 7.195 10.138 1.105 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.674 9.085 1.575 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.651 10.705 0.090 1.00 1.27 O ATOM 0 H ASP A 16 3.846 12.005 1.764 1.00 0.49 H new ATOM 0 HA ASP A 16 4.796 9.709 0.361 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.967 11.825 1.584 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.110 10.652 2.878 1.00 0.59 H new ATOM 269 N HIS A 17 3.849 9.326 3.513 1.00 0.44 N ATOM 270 CA HIS A 17 3.457 8.330 4.510 1.00 0.44 C ATOM 271 C HIS A 17 2.337 7.443 3.974 1.00 0.38 C ATOM 272 O HIS A 17 2.352 6.227 4.171 1.00 0.42 O ATOM 273 CB HIS A 17 3.004 9.011 5.801 1.00 0.48 C ATOM 274 CG HIS A 17 4.126 9.540 6.636 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.981 9.855 7.968 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.412 9.827 6.322 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.125 10.313 8.437 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.011 10.305 7.460 1.00 0.76 N ATOM 0 H HIS A 17 3.734 10.293 3.818 1.00 0.44 H new ATOM 0 HA HIS A 17 4.326 7.708 4.724 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.333 9.832 5.550 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.429 8.299 6.393 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.879 9.703 5.356 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.306 10.640 9.450 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.983 10.605 7.538 1.00 0.76 H new ATOM 287 N LEU A 18 1.374 8.058 3.283 1.00 0.35 N ATOM 288 CA LEU A 18 0.259 7.321 2.704 1.00 0.35 C ATOM 289 C LEU A 18 0.769 6.264 1.738 1.00 0.37 C ATOM 290 O LEU A 18 0.367 5.103 1.809 1.00 0.39 O ATOM 291 CB LEU A 18 -0.675 8.273 1.970 1.00 0.44 C ATOM 292 CG LEU A 18 -1.980 7.653 1.484 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.052 8.715 1.380 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.786 6.954 0.152 1.00 0.85 C ATOM 0 H LEU A 18 1.348 9.063 3.113 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.287 6.833 3.511 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.911 9.107 2.631 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.146 8.687 1.112 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.298 6.904 2.210 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.980 8.262 1.032 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.213 9.166 2.359 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.736 9.483 0.674 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.732 6.520 -0.172 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.444 7.675 -0.591 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.043 6.164 0.261 1.00 0.85 H new ATOM 306 N THR A 19 1.665 6.675 0.840 1.00 0.42 N ATOM 307 CA THR A 19 2.236 5.757 -0.131 1.00 0.50 C ATOM 308 C THR A 19 2.987 4.636 0.585 1.00 0.55 C ATOM 309 O THR A 19 2.992 3.493 0.126 1.00 0.62 O ATOM 310 CB THR A 19 3.168 6.494 -1.099 1.00 0.59 C ATOM 311 OG1 THR A 19 2.531 7.640 -1.636 1.00 0.59 O ATOM 312 CG2 THR A 19 3.624 5.638 -2.262 1.00 0.73 C ATOM 0 H THR A 19 2.006 7.634 0.769 1.00 0.42 H new ATOM 0 HA THR A 19 1.423 5.321 -0.712 1.00 0.50 H new ATOM 0 HB THR A 19 4.040 6.768 -0.505 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.545 8.362 -0.974 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.281 6.221 -2.908 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.164 4.770 -1.885 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.756 5.306 -2.832 1.00 0.73 H new ATOM 320 N LEU A 20 3.595 4.968 1.734 1.00 0.54 N ATOM 321 CA LEU A 20 4.315 3.983 2.534 1.00 0.63 C ATOM 322 C LEU A 20 3.372 2.833 2.885 1.00 0.62 C ATOM 323 O LEU A 20 3.742 1.663 2.809 1.00 0.71 O ATOM 324 CB LEU A 20 4.864 4.637 3.809 1.00 0.64 C ATOM 325 CG LEU A 20 6.065 3.937 4.453 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.728 2.500 4.822 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.273 3.987 3.527 1.00 0.87 C ATOM 0 H LEU A 20 3.599 5.911 2.124 1.00 0.54 H new ATOM 0 HA LEU A 20 5.157 3.593 1.961 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.148 5.663 3.575 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.060 4.688 4.544 1.00 0.64 H new ATOM 0 HG LEU A 20 6.313 4.469 5.372 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.599 2.027 5.277 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.899 2.491 5.529 1.00 0.84 H new ATOM 0 HD13 LEU A 20 5.445 1.951 3.924 1.00 0.84 H new ATOM 0 HD21 LEU A 20 8.116 3.485 4.001 1.00 0.87 H new ATOM 0 HD22 LEU A 20 7.033 3.486 2.589 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.535 5.026 3.327 1.00 0.87 H new ATOM 339 N HIS A 21 2.140 3.192 3.245 1.00 0.53 N ATOM 340 CA HIS A 21 1.105 2.223 3.586 1.00 0.53 C ATOM 341 C HIS A 21 0.893 1.226 2.456 1.00 0.54 C ATOM 342 O HIS A 21 0.808 0.026 2.679 1.00 0.60 O ATOM 343 CB HIS A 21 -0.222 2.957 3.878 1.00 0.47 C ATOM 344 CG HIS A 21 -1.359 2.630 2.941 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.169 3.577 2.360 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.833 1.430 2.514 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.092 2.936 1.631 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.928 1.634 1.690 1.00 0.47 N ATOM 0 H HIS A 21 1.834 4.163 3.308 1.00 0.53 H new ATOM 0 HA HIS A 21 1.430 1.678 4.472 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.532 2.721 4.896 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.040 4.031 3.841 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.082 4.588 2.465 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.420 0.467 2.776 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.871 3.427 1.067 1.00 0.88 H new ATOM 356 N ILE A 22 0.755 1.752 1.251 1.00 0.51 N ATOM 357 CA ILE A 22 0.484 0.935 0.070 1.00 0.54 C ATOM 358 C ILE A 22 1.607 -0.065 -0.257 1.00 0.63 C ATOM 359 O ILE A 22 1.477 -0.855 -1.193 1.00 0.70 O ATOM 360 CB ILE A 22 0.157 1.819 -1.157 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.768 2.971 -0.748 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.511 0.995 -2.249 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.505 4.258 -1.482 1.00 0.51 C ATOM 0 H ILE A 22 0.826 2.751 1.059 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.393 0.336 0.316 1.00 0.54 H new ATOM 0 HB ILE A 22 1.092 2.225 -1.543 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.802 2.672 -0.920 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.661 3.147 0.322 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.733 1.635 -3.103 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.158 0.193 -2.560 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.437 0.566 -1.866 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.200 5.023 -1.136 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.517 4.584 -1.291 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.641 4.101 -2.552 1.00 0.51 H new ATOM 375 N LEU A 23 2.687 -0.069 0.533 1.00 0.65 N ATOM 376 CA LEU A 23 3.774 -1.019 0.321 1.00 0.75 C ATOM 377 C LEU A 23 3.339 -2.422 0.754 1.00 0.79 C ATOM 378 O LEU A 23 3.756 -3.417 0.159 1.00 0.86 O ATOM 379 CB LEU A 23 5.031 -0.600 1.093 1.00 0.84 C ATOM 380 CG LEU A 23 6.088 0.138 0.267 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.587 1.516 -0.141 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.388 0.252 1.050 1.00 1.27 C ATOM 0 H LEU A 23 2.827 0.570 1.316 1.00 0.65 H new ATOM 0 HA LEU A 23 4.013 -1.028 -0.742 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.731 0.039 1.924 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.487 -1.491 1.524 1.00 0.84 H new ATOM 0 HG LEU A 23 6.279 -0.437 -0.639 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.354 2.023 -0.727 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.682 1.412 -0.740 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.366 2.102 0.751 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.129 0.779 0.449 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.210 0.804 1.973 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.757 -0.745 1.289 1.00 1.27 H new ATOM 394 N LEU A 24 2.483 -2.495 1.786 1.00 0.77 N ATOM 395 CA LEU A 24 1.986 -3.786 2.279 1.00 0.85 C ATOM 396 C LEU A 24 0.918 -4.376 1.349 1.00 0.79 C ATOM 397 O LEU A 24 0.593 -5.561 1.453 1.00 0.83 O ATOM 398 CB LEU A 24 1.422 -3.686 3.704 1.00 0.91 C ATOM 399 CG LEU A 24 0.736 -2.373 4.087 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.601 -2.220 3.367 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.547 -2.319 5.590 1.00 1.80 C ATOM 0 H LEU A 24 2.125 -1.683 2.289 1.00 0.77 H new ATOM 0 HA LEU A 24 2.849 -4.452 2.296 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.706 -4.496 3.843 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.239 -3.859 4.405 1.00 0.91 H new ATOM 0 HG LEU A 24 1.371 -1.543 3.777 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.066 -1.278 3.659 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.437 -2.225 2.289 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.257 -3.047 3.638 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.058 -1.383 5.862 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.072 -3.158 5.909 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.518 -2.377 6.081 1.00 1.80 H new