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 146:sc= -4.07! USER MOD Set 1.2: A 8 CYS SG : rot -52:sc= -5.24! USER MOD Set 1.3: A 21 HIS : no HD1:sc= -10.6! C(o=-20!,f=-22!) USER MOD Single : A 10 LYS NZ :NH3+ -170:sc=-0.000876 (180deg=-0.0371) 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= -0.0688 X(o=-0.069,f=-0.016) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.205 9.150 -0.745 1.00 0.50 N ATOM 65 CA ALA A 4 -6.954 7.896 -0.782 1.00 0.42 C ATOM 66 C ALA A 4 -6.208 6.823 -1.571 1.00 0.41 C ATOM 67 O ALA A 4 -5.555 7.116 -2.575 1.00 0.55 O ATOM 68 CB ALA A 4 -8.335 8.126 -1.378 1.00 0.49 C ATOM 0 HA ALA A 4 -7.063 7.540 0.243 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.883 7.184 -1.400 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.879 8.848 -0.769 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.234 8.511 -2.393 1.00 0.49 H new ATOM 74 N CYS A 5 -6.315 5.576 -1.109 1.00 0.36 N ATOM 75 CA CYS A 5 -5.656 4.451 -1.767 1.00 0.37 C ATOM 76 C CYS A 5 -6.517 3.909 -2.910 1.00 0.45 C ATOM 77 O CYS A 5 -7.733 3.775 -2.770 1.00 0.50 O ATOM 78 CB CYS A 5 -5.370 3.338 -0.752 1.00 0.38 C ATOM 79 SG CYS A 5 -4.382 1.970 -1.395 1.00 0.40 S ATOM 0 H CYS A 5 -6.853 5.321 -0.281 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.713 4.804 -2.184 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.854 3.770 0.105 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.319 2.944 -0.388 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.616 1.508 -0.452 1.00 0.40 H new ATOM 85 N PRO A 6 -5.894 3.585 -4.059 1.00 0.49 N ATOM 86 CA PRO A 6 -6.611 3.049 -5.223 1.00 0.59 C ATOM 87 C PRO A 6 -7.127 1.624 -4.994 1.00 0.60 C ATOM 88 O PRO A 6 -8.000 1.151 -5.724 1.00 0.67 O ATOM 89 CB PRO A 6 -5.553 3.065 -6.329 1.00 0.63 C ATOM 90 CG PRO A 6 -4.251 2.976 -5.611 1.00 0.56 C ATOM 91 CD PRO A 6 -4.444 3.710 -4.312 1.00 0.48 C ATOM 0 HA PRO A 6 -7.501 3.634 -5.455 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -5.685 2.228 -7.015 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.616 3.977 -6.923 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -3.973 1.937 -5.435 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.450 3.425 -6.198 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -3.856 3.266 -3.509 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.139 4.753 -4.391 1.00 0.48 H new ATOM 99 N GLU A 7 -6.577 0.942 -3.984 1.00 0.56 N ATOM 100 CA GLU A 7 -6.969 -0.423 -3.665 1.00 0.62 C ATOM 101 C GLU A 7 -7.910 -0.475 -2.459 1.00 0.64 C ATOM 102 O GLU A 7 -8.847 -1.275 -2.436 1.00 0.74 O ATOM 103 CB GLU A 7 -5.723 -1.264 -3.384 1.00 0.64 C ATOM 104 CG GLU A 7 -5.118 -1.893 -4.628 1.00 1.05 C ATOM 105 CD GLU A 7 -4.378 -0.885 -5.489 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.214 -0.568 -5.166 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.964 -0.413 -6.486 1.00 2.44 O ATOM 0 H GLU A 7 -5.854 1.322 -3.373 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.505 -0.827 -4.524 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.973 -0.636 -2.903 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.980 -2.053 -2.677 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.432 -2.687 -4.333 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.909 -2.358 -5.217 1.00 1.05 H new ATOM 114 N CYS A 8 -7.648 0.364 -1.452 1.00 0.56 N ATOM 115 CA CYS A 8 -8.470 0.390 -0.241 1.00 0.60 C ATOM 116 C CYS A 8 -8.888 1.814 0.136 1.00 0.55 C ATOM 117 O CYS A 8 -8.390 2.791 -0.422 1.00 0.52 O ATOM 118 CB CYS A 8 -7.703 -0.253 0.914 1.00 0.62 C ATOM 119 SG CYS A 8 -6.260 0.691 1.445 1.00 0.51 S ATOM 0 H CYS A 8 -6.876 1.031 -1.452 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.380 -0.176 -0.442 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.377 -0.376 1.762 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.383 -1.251 0.614 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.517 0.964 0.414 1.00 0.51 H new ATOM 125 N PRO A 9 -9.833 1.942 1.085 1.00 0.60 N ATOM 126 CA PRO A 9 -10.350 3.231 1.537 1.00 0.60 C ATOM 127 C PRO A 9 -9.617 3.797 2.763 1.00 0.53 C ATOM 128 O PRO A 9 -10.248 4.112 3.776 1.00 0.61 O ATOM 129 CB PRO A 9 -11.792 2.870 1.887 1.00 0.71 C ATOM 130 CG PRO A 9 -11.716 1.470 2.410 1.00 0.74 C ATOM 131 CD PRO A 9 -10.503 0.826 1.776 1.00 0.69 C ATOM 0 HA PRO A 9 -10.232 4.014 0.788 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.200 3.550 2.634 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.439 2.931 1.012 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.630 1.468 3.497 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.621 0.916 2.161 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.854 0.372 2.525 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.787 0.037 1.080 1.00 0.69 H new ATOM 139 N LYS A 10 -8.290 3.938 2.673 1.00 0.45 N ATOM 140 CA LYS A 10 -7.506 4.480 3.782 1.00 0.40 C ATOM 141 C LYS A 10 -7.280 5.983 3.613 1.00 0.36 C ATOM 142 O LYS A 10 -7.258 6.500 2.494 1.00 0.45 O ATOM 143 CB LYS A 10 -6.164 3.751 3.914 1.00 0.42 C ATOM 144 CG LYS A 10 -6.292 2.238 3.952 1.00 0.59 C ATOM 145 CD LYS A 10 -6.671 1.740 5.339 1.00 0.95 C ATOM 146 CE LYS A 10 -8.151 1.399 5.426 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.458 0.075 4.819 1.00 2.02 N ATOM 0 H LYS A 10 -7.743 3.686 1.850 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.076 4.320 4.697 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.524 4.032 3.077 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.666 4.088 4.823 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.045 1.918 3.232 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.348 1.785 3.648 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.079 0.858 5.584 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.429 2.503 6.079 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -8.462 1.399 6.471 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.731 2.172 4.921 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.489 -0.043 4.747 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.036 0.022 3.870 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.064 -0.680 5.416 1.00 2.02 H new ATOM 161 N ARG A 11 -7.116 6.675 4.739 1.00 0.35 N ATOM 162 CA ARG A 11 -6.893 8.124 4.744 1.00 0.36 C ATOM 163 C ARG A 11 -5.751 8.488 5.691 1.00 0.40 C ATOM 164 O ARG A 11 -5.680 7.984 6.814 1.00 0.48 O ATOM 165 CB ARG A 11 -8.174 8.863 5.148 1.00 0.44 C ATOM 166 CG ARG A 11 -8.744 8.425 6.491 1.00 0.53 C ATOM 167 CD ARG A 11 -10.088 7.730 6.330 1.00 1.11 C ATOM 168 NE ARG A 11 -9.942 6.290 6.112 1.00 1.71 N ATOM 169 CZ ARG A 11 -9.635 5.413 7.071 1.00 2.28 C ATOM 170 NH1 ARG A 11 -9.428 5.820 8.322 1.00 2.70 N ATOM 171 NH2 ARG A 11 -9.533 4.121 6.779 1.00 2.89 N ATOM 0 H ARG A 11 -7.133 6.254 5.668 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.618 8.431 3.735 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -7.968 9.933 5.184 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.929 8.709 4.377 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.042 7.751 6.982 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.859 9.294 7.139 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.693 7.902 7.220 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.625 8.171 5.490 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.084 5.934 5.167 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.503 6.810 8.555 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -9.194 5.142 9.047 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -9.689 3.800 5.823 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -9.299 3.450 7.510 1.00 2.89 H new ATOM 185 N PHE A 12 -4.837 9.340 5.218 1.00 0.44 N ATOM 186 CA PHE A 12 -3.677 9.738 6.016 1.00 0.53 C ATOM 187 C PHE A 12 -3.482 11.253 6.014 1.00 0.62 C ATOM 188 O PHE A 12 -4.123 11.971 5.245 1.00 0.66 O ATOM 189 CB PHE A 12 -2.425 9.043 5.479 1.00 0.56 C ATOM 190 CG PHE A 12 -2.535 7.539 5.440 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.523 6.933 4.686 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.654 6.736 6.145 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.638 5.567 4.632 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.764 5.356 6.095 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.762 4.774 5.333 1.00 0.47 C ATOM 0 H PHE A 12 -4.878 9.765 4.292 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.853 9.433 7.048 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.220 9.410 4.473 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.572 9.320 6.099 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.217 7.546 4.130 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.874 7.190 6.739 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.418 5.114 4.038 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.074 4.737 6.648 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.852 3.699 5.289 1.00 0.47 H new ATOM 205 N MET A 13 -2.590 11.730 6.881 1.00 0.69 N ATOM 206 CA MET A 13 -2.301 13.160 6.984 1.00 0.79 C ATOM 207 C MET A 13 -1.302 13.593 5.910 1.00 0.70 C ATOM 208 O MET A 13 -1.438 14.670 5.327 1.00 0.76 O ATOM 209 CB MET A 13 -1.749 13.496 8.373 1.00 0.91 C ATOM 210 CG MET A 13 -2.809 13.511 9.464 1.00 1.48 C ATOM 211 SD MET A 13 -2.739 12.053 10.522 1.00 1.96 S ATOM 212 CE MET A 13 -1.631 12.620 11.811 1.00 3.12 C ATOM 0 H MET A 13 -2.054 11.146 7.523 1.00 0.69 H new ATOM 0 HA MET A 13 -3.234 13.703 6.831 1.00 0.79 H new ATOM 0 HB2 MET A 13 -0.981 12.768 8.635 1.00 0.91 H new ATOM 0 HB3 MET A 13 -1.265 14.472 8.336 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.683 14.405 10.075 1.00 1.48 H new ATOM 0 HG3 MET A 13 -3.796 13.575 9.005 1.00 1.48 H new ATOM 0 HE1 MET A 13 -1.489 11.826 12.544 1.00 3.12 H new ATOM 0 HE2 MET A 13 -0.669 12.886 11.373 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.060 13.493 12.302 1.00 3.12 H new ATOM 222 N ARG A 14 -0.303 12.747 5.653 1.00 0.58 N ATOM 223 CA ARG A 14 0.718 13.040 4.650 1.00 0.52 C ATOM 224 C ARG A 14 0.449 12.280 3.353 1.00 0.48 C ATOM 225 O ARG A 14 -0.344 11.336 3.324 1.00 0.48 O ATOM 226 CB ARG A 14 2.109 12.677 5.180 1.00 0.51 C ATOM 227 CG ARG A 14 2.753 13.776 6.009 1.00 0.65 C ATOM 228 CD ARG A 14 2.280 13.743 7.455 1.00 1.57 C ATOM 229 NE ARG A 14 3.340 13.320 8.373 1.00 2.36 N ATOM 230 CZ ARG A 14 4.376 14.087 8.728 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.501 15.322 8.246 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.289 13.616 9.569 1.00 4.38 N ATOM 0 H ARG A 14 -0.181 11.852 6.127 1.00 0.58 H new ATOM 0 HA ARG A 14 0.680 14.109 4.441 1.00 0.52 H new ATOM 0 HB2 ARG A 14 2.033 11.774 5.786 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.759 12.441 4.337 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.837 13.667 5.978 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.518 14.746 5.572 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.926 14.733 7.743 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.432 13.063 7.543 1.00 1.57 H new ATOM 0 HE ARG A 14 3.284 12.381 8.766 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.803 15.690 7.600 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.295 15.900 8.523 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.199 12.671 9.943 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.080 14.199 9.841 1.00 4.38 H new ATOM 246 N SER A 15 1.126 12.695 2.284 1.00 0.50 N ATOM 247 CA SER A 15 0.978 12.056 0.981 1.00 0.55 C ATOM 248 C SER A 15 1.970 10.903 0.828 1.00 0.51 C ATOM 249 O SER A 15 1.604 9.815 0.383 1.00 0.54 O ATOM 250 CB SER A 15 1.154 13.079 -0.139 1.00 0.66 C ATOM 251 OG SER A 15 1.940 12.573 -1.207 1.00 0.69 O ATOM 0 H SER A 15 1.784 13.474 2.297 1.00 0.50 H new ATOM 0 HA SER A 15 -0.029 11.645 0.912 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.175 13.373 -0.518 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.624 13.977 0.262 1.00 0.66 H new ATOM 0 HG SER A 15 2.027 13.258 -1.903 1.00 0.69 H new ATOM 257 N ASP A 16 3.227 11.150 1.211 1.00 0.49 N ATOM 258 CA ASP A 16 4.273 10.134 1.126 1.00 0.53 C ATOM 259 C ASP A 16 4.028 9.011 2.133 1.00 0.48 C ATOM 260 O ASP A 16 4.234 7.836 1.822 1.00 0.52 O ATOM 261 CB ASP A 16 5.649 10.757 1.365 1.00 0.59 C ATOM 262 CG ASP A 16 6.726 10.129 0.501 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.247 9.060 0.885 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.047 10.704 -0.560 1.00 1.14 O ATOM 0 H ASP A 16 3.542 12.046 1.583 1.00 0.49 H new ATOM 0 HA ASP A 16 4.246 9.711 0.122 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.601 11.827 1.161 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.918 10.645 2.415 1.00 0.59 H new ATOM 269 N HIS A 17 3.578 9.380 3.336 1.00 0.44 N ATOM 270 CA HIS A 17 3.295 8.402 4.386 1.00 0.44 C ATOM 271 C HIS A 17 2.184 7.451 3.950 1.00 0.38 C ATOM 272 O HIS A 17 2.322 6.233 4.068 1.00 0.42 O ATOM 273 CB HIS A 17 2.894 9.105 5.682 1.00 0.48 C ATOM 274 CG HIS A 17 4.055 9.539 6.522 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.917 9.978 7.820 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.380 9.604 6.244 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.103 10.296 8.304 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.007 10.077 7.368 1.00 0.76 N ATOM 0 H HIS A 17 3.403 10.348 3.605 1.00 0.44 H new ATOM 0 HA HIS A 17 4.203 7.826 4.563 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.289 9.978 5.438 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.265 8.435 6.268 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.853 9.334 5.312 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.300 10.672 9.297 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.010 10.234 7.465 1.00 0.76 H new ATOM 287 N LEU A 18 1.089 8.014 3.430 1.00 0.35 N ATOM 288 CA LEU A 18 -0.032 7.210 2.958 1.00 0.35 C ATOM 289 C LEU A 18 0.436 6.230 1.893 1.00 0.37 C ATOM 290 O LEU A 18 0.050 5.061 1.900 1.00 0.39 O ATOM 291 CB LEU A 18 -1.123 8.108 2.382 1.00 0.44 C ATOM 292 CG LEU A 18 -2.405 7.389 1.959 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.592 8.328 2.044 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.276 6.829 0.556 1.00 0.85 C ATOM 0 H LEU A 18 0.959 9.021 3.327 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.437 6.654 3.803 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.378 8.864 3.125 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.719 8.634 1.517 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.567 6.557 2.644 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.496 7.800 1.740 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.705 8.680 3.070 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.430 9.180 1.384 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.201 6.323 0.280 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -2.084 7.642 -0.144 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.450 6.119 0.522 1.00 0.85 H new ATOM 306 N THR A 19 1.276 6.719 0.981 1.00 0.42 N ATOM 307 CA THR A 19 1.803 5.886 -0.085 1.00 0.50 C ATOM 308 C THR A 19 2.629 4.736 0.494 1.00 0.55 C ATOM 309 O THR A 19 2.602 3.621 -0.031 1.00 0.62 O ATOM 310 CB THR A 19 2.650 6.716 -1.057 1.00 0.59 C ATOM 311 OG1 THR A 19 1.911 7.818 -1.552 1.00 0.59 O ATOM 312 CG2 THR A 19 3.147 5.927 -2.251 1.00 0.73 C ATOM 0 H THR A 19 1.602 7.685 0.964 1.00 0.42 H new ATOM 0 HA THR A 19 0.962 5.467 -0.637 1.00 0.50 H new ATOM 0 HB THR A 19 3.512 7.044 -0.475 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.822 8.495 -0.849 1.00 0.59 H new ATOM 0 HG21 THR A 19 3.739 6.577 -2.896 1.00 0.73 H new ATOM 0 HG22 THR A 19 3.765 5.097 -1.907 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.296 5.539 -2.810 1.00 0.73 H new ATOM 320 N LEU A 20 3.342 5.010 1.596 1.00 0.54 N ATOM 321 CA LEU A 20 4.148 3.989 2.261 1.00 0.63 C ATOM 322 C LEU A 20 3.256 2.828 2.700 1.00 0.62 C ATOM 323 O LEU A 20 3.650 1.664 2.628 1.00 0.71 O ATOM 324 CB LEU A 20 4.875 4.586 3.471 1.00 0.64 C ATOM 325 CG LEU A 20 5.953 3.691 4.089 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.276 3.865 3.357 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.116 3.999 5.570 1.00 0.87 C ATOM 0 H LEU A 20 3.374 5.928 2.040 1.00 0.54 H new ATOM 0 HA LEU A 20 4.895 3.618 1.559 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.335 5.527 3.171 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.137 4.822 4.238 1.00 0.64 H new ATOM 0 HG LEU A 20 5.639 2.652 3.987 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.030 3.221 3.810 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.150 3.594 2.309 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.597 4.904 3.427 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.886 3.354 5.993 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.407 5.042 5.695 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.171 3.822 6.085 1.00 0.87 H new ATOM 339 N HIS A 21 2.042 3.169 3.139 1.00 0.53 N ATOM 340 CA HIS A 21 1.059 2.188 3.576 1.00 0.53 C ATOM 341 C HIS A 21 0.724 1.212 2.461 1.00 0.54 C ATOM 342 O HIS A 21 0.661 0.009 2.672 1.00 0.60 O ATOM 343 CB HIS A 21 -0.224 2.917 4.028 1.00 0.47 C ATOM 344 CG HIS A 21 -1.446 2.664 3.175 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.272 3.657 2.704 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.979 1.498 2.721 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.258 3.076 2.008 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.124 1.769 1.987 1.00 0.47 N ATOM 0 H HIS A 21 1.718 4.134 3.200 1.00 0.53 H new ATOM 0 HA HIS A 21 1.481 1.623 4.407 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.449 2.620 5.053 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.027 3.989 4.042 1.00 0.47 H new ATOM 0 HD2 HIS A 21 -1.574 0.514 2.904 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.061 3.613 1.525 1.00 0.88 H new ATOM 0 HE2 HIS A 21 -3.735 1.094 1.527 1.00 0.47 H new ATOM 356 N ILE A 22 0.462 1.762 1.287 1.00 0.51 N ATOM 357 CA ILE A 22 0.067 0.968 0.124 1.00 0.54 C ATOM 358 C ILE A 22 1.128 -0.069 -0.287 1.00 0.63 C ATOM 359 O ILE A 22 0.876 -0.902 -1.160 1.00 0.70 O ATOM 360 CB ILE A 22 -0.303 1.881 -1.073 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.162 3.059 -0.601 1.00 0.56 C ATOM 362 CG2 ILE A 22 -1.063 1.100 -2.134 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.929 4.329 -1.374 1.00 0.51 C ATOM 0 H ILE A 22 0.515 2.765 1.108 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.817 0.406 0.423 1.00 0.54 H new ATOM 0 HB ILE A 22 0.624 2.258 -1.505 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.214 2.784 -0.680 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.960 3.244 0.454 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.312 1.761 -2.964 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.443 0.280 -2.497 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.980 0.698 -1.703 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.572 5.117 -0.982 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.114 4.629 -1.274 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -1.160 4.162 -2.426 1.00 0.51 H new ATOM 375 N LEU A 23 2.299 -0.040 0.357 1.00 0.65 N ATOM 376 CA LEU A 23 3.359 -0.997 0.061 1.00 0.75 C ATOM 377 C LEU A 23 2.970 -2.417 0.493 1.00 0.79 C ATOM 378 O LEU A 23 3.351 -3.391 -0.161 1.00 0.86 O ATOM 379 CB LEU A 23 4.655 -0.584 0.752 1.00 0.84 C ATOM 380 CG LEU A 23 5.937 -1.132 0.117 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.980 -0.031 -0.013 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.482 -2.294 0.935 1.00 1.27 C ATOM 0 H LEU A 23 2.532 0.636 1.084 1.00 0.65 H new ATOM 0 HA LEU A 23 3.510 -0.999 -1.019 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.711 0.505 0.763 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.614 -0.912 1.791 1.00 0.84 H new ATOM 0 HG LEU A 23 5.699 -1.498 -0.882 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.884 -0.438 -0.466 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.588 0.769 -0.641 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.216 0.365 0.975 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.393 -2.671 0.470 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.705 -1.954 1.946 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.739 -3.090 0.976 1.00 1.27 H new ATOM 394 N LEU A 24 2.214 -2.538 1.596 1.00 0.77 N ATOM 395 CA LEU A 24 1.796 -3.860 2.094 1.00 0.85 C ATOM 396 C LEU A 24 0.862 -4.583 1.117 1.00 0.79 C ATOM 397 O LEU A 24 0.789 -5.813 1.132 1.00 0.83 O ATOM 398 CB LEU A 24 1.125 -3.791 3.477 1.00 0.91 C ATOM 399 CG LEU A 24 0.423 -2.486 3.846 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.837 -2.283 3.011 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.092 -2.490 5.327 1.00 1.80 C ATOM 0 H LEU A 24 1.883 -1.750 2.153 1.00 0.77 H new ATOM 0 HA LEU A 24 2.720 -4.431 2.187 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.394 -4.597 3.539 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.885 -3.991 4.232 1.00 0.91 H new ATOM 0 HG LEU A 24 1.094 -1.654 3.631 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.315 -1.346 3.296 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.572 -2.248 1.954 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.526 -3.110 3.185 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.409 -1.558 5.590 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.564 -3.331 5.551 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.011 -2.583 5.905 1.00 1.80 H new