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 137:sc= -1.2! USER MOD Set 1.2: A 8 CYS SG : rot -62:sc= -3.95! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.74! C(o=-14!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -173:sc= 0 (180deg=-0.0144) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0487 USER MOD Single : A 17 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.28) USER MOD Single : A 19 THR OG1 : rot 83:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -5.960 9.171 -0.567 1.00 0.50 N ATOM 65 CA ALA A 4 -6.770 7.964 -0.418 1.00 0.42 C ATOM 66 C ALA A 4 -6.212 6.822 -1.268 1.00 0.41 C ATOM 67 O ALA A 4 -5.628 7.055 -2.329 1.00 0.55 O ATOM 68 CB ALA A 4 -8.218 8.246 -0.795 1.00 0.49 C ATOM 0 HA ALA A 4 -6.733 7.659 0.628 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.808 7.337 -0.679 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.618 9.024 -0.145 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.266 8.579 -1.832 1.00 0.49 H new ATOM 74 N CYS A 5 -6.389 5.586 -0.795 1.00 0.36 N ATOM 75 CA CYS A 5 -5.898 4.412 -1.516 1.00 0.37 C ATOM 76 C CYS A 5 -6.875 3.980 -2.607 1.00 0.45 C ATOM 77 O CYS A 5 -8.086 3.941 -2.389 1.00 0.50 O ATOM 78 CB CYS A 5 -5.668 3.242 -0.555 1.00 0.38 C ATOM 79 SG CYS A 5 -4.510 1.998 -1.174 1.00 0.40 S ATOM 0 H CYS A 5 -6.867 5.374 0.081 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.953 4.692 -1.981 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.295 3.631 0.392 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.624 2.762 -0.348 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.702 1.644 -0.219 1.00 0.40 H new ATOM 85 N PRO A 6 -6.352 3.632 -3.800 1.00 0.49 N ATOM 86 CA PRO A 6 -7.180 3.182 -4.924 1.00 0.59 C ATOM 87 C PRO A 6 -7.681 1.745 -4.740 1.00 0.60 C ATOM 88 O PRO A 6 -8.630 1.324 -5.403 1.00 0.67 O ATOM 89 CB PRO A 6 -6.223 3.268 -6.113 1.00 0.63 C ATOM 90 CG PRO A 6 -4.872 3.048 -5.525 1.00 0.56 C ATOM 91 CD PRO A 6 -4.915 3.637 -4.140 1.00 0.48 C ATOM 0 HA PRO A 6 -8.083 3.782 -5.037 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.456 2.514 -6.865 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.288 4.239 -6.605 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.632 1.985 -5.489 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.102 3.529 -6.129 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.335 3.043 -3.434 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.503 4.646 -4.121 1.00 0.48 H new ATOM 99 N GLU A 7 -7.032 0.997 -3.840 1.00 0.56 N ATOM 100 CA GLU A 7 -7.403 -0.387 -3.571 1.00 0.62 C ATOM 101 C GLU A 7 -8.228 -0.501 -2.290 1.00 0.64 C ATOM 102 O GLU A 7 -9.302 -1.105 -2.291 1.00 0.74 O ATOM 103 CB GLU A 7 -6.143 -1.249 -3.459 1.00 0.64 C ATOM 104 CG GLU A 7 -5.747 -1.923 -4.762 1.00 1.05 C ATOM 105 CD GLU A 7 -5.341 -0.928 -5.834 1.00 1.65 C ATOM 106 OE1 GLU A 7 -4.160 -0.522 -5.851 1.00 2.44 O ATOM 107 OE2 GLU A 7 -6.206 -0.552 -6.653 1.00 1.92 O ATOM 0 H GLU A 7 -6.244 1.334 -3.286 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.016 -0.742 -4.400 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.317 -0.626 -3.116 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.303 -2.013 -2.699 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.920 -2.608 -4.576 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.582 -2.522 -5.125 1.00 1.05 H new ATOM 114 N CYS A 8 -7.721 0.079 -1.199 1.00 0.56 N ATOM 115 CA CYS A 8 -8.413 0.037 0.088 1.00 0.60 C ATOM 116 C CYS A 8 -9.037 1.390 0.426 1.00 0.55 C ATOM 117 O CYS A 8 -8.811 2.384 -0.264 1.00 0.52 O ATOM 118 CB CYS A 8 -7.449 -0.392 1.195 1.00 0.62 C ATOM 119 SG CYS A 8 -6.274 0.887 1.687 1.00 0.51 S ATOM 0 H CYS A 8 -6.834 0.583 -1.183 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.217 -0.696 0.013 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.027 -0.694 2.068 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.895 -1.269 0.860 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.519 1.195 0.675 1.00 0.51 H new ATOM 125 N PRO A 9 -9.850 1.433 1.495 1.00 0.60 N ATOM 126 CA PRO A 9 -10.533 2.646 1.933 1.00 0.60 C ATOM 127 C PRO A 9 -9.732 3.479 2.945 1.00 0.53 C ATOM 128 O PRO A 9 -10.313 4.102 3.835 1.00 0.61 O ATOM 129 CB PRO A 9 -11.796 2.080 2.578 1.00 0.71 C ATOM 130 CG PRO A 9 -11.379 0.761 3.151 1.00 0.74 C ATOM 131 CD PRO A 9 -10.188 0.284 2.350 1.00 0.69 C ATOM 0 HA PRO A 9 -10.704 3.341 1.111 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.176 2.745 3.354 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.593 1.958 1.845 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.118 0.864 4.204 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.195 0.041 3.093 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.355 0.010 2.998 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.433 -0.597 1.756 1.00 0.69 H new ATOM 139 N LYS A 10 -8.400 3.506 2.802 1.00 0.45 N ATOM 140 CA LYS A 10 -7.559 4.283 3.710 1.00 0.40 C ATOM 141 C LYS A 10 -7.419 5.722 3.216 1.00 0.36 C ATOM 142 O LYS A 10 -7.584 6.004 2.027 1.00 0.45 O ATOM 143 CB LYS A 10 -6.172 3.645 3.873 1.00 0.42 C ATOM 144 CG LYS A 10 -6.208 2.218 4.403 1.00 0.59 C ATOM 145 CD LYS A 10 -6.007 2.176 5.909 1.00 0.95 C ATOM 146 CE LYS A 10 -7.291 2.500 6.657 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.172 2.218 8.115 1.00 2.02 N ATOM 0 H LYS A 10 -7.891 3.004 2.075 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.047 4.289 4.685 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.664 3.651 2.908 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.578 4.259 4.550 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.164 1.759 4.150 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.432 1.628 3.915 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.655 1.187 6.202 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.231 2.887 6.193 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.541 3.551 6.510 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.111 1.915 6.240 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.068 2.452 8.588 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.958 1.210 8.257 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.406 2.795 8.519 1.00 2.02 H new ATOM 161 N ARG A 11 -7.118 6.625 4.144 1.00 0.35 N ATOM 162 CA ARG A 11 -6.954 8.045 3.829 1.00 0.36 C ATOM 163 C ARG A 11 -5.921 8.678 4.757 1.00 0.40 C ATOM 164 O ARG A 11 -5.966 8.477 5.974 1.00 0.48 O ATOM 165 CB ARG A 11 -8.293 8.784 3.945 1.00 0.44 C ATOM 166 CG ARG A 11 -9.137 8.356 5.138 1.00 0.53 C ATOM 167 CD ARG A 11 -10.195 7.338 4.742 1.00 1.11 C ATOM 168 NE ARG A 11 -11.509 7.665 5.296 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.657 7.137 4.863 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.662 6.249 3.872 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.805 7.499 5.426 1.00 2.89 N ATOM 0 H ARG A 11 -6.981 6.398 5.129 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.602 8.129 2.801 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.100 9.855 4.015 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.865 8.622 3.032 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.492 7.930 5.906 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.619 9.230 5.575 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.262 7.290 3.655 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.893 6.349 5.087 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.551 8.338 6.061 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.784 5.966 3.436 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.544 5.851 3.548 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.808 8.178 6.187 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.683 7.097 5.097 1.00 2.89 H new ATOM 185 N PHE A 12 -4.972 9.415 4.177 1.00 0.44 N ATOM 186 CA PHE A 12 -3.910 10.041 4.963 1.00 0.53 C ATOM 187 C PHE A 12 -3.699 11.493 4.552 1.00 0.62 C ATOM 188 O PHE A 12 -3.798 11.838 3.374 1.00 0.66 O ATOM 189 CB PHE A 12 -2.603 9.262 4.795 1.00 0.56 C ATOM 190 CG PHE A 12 -2.743 7.764 4.943 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.611 7.057 4.130 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.002 7.064 5.882 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.743 5.695 4.242 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.132 5.690 6.002 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.007 5.006 5.176 1.00 0.47 C ATOM 0 H PHE A 12 -4.918 9.592 3.174 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.213 10.023 6.010 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.189 9.480 3.811 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.883 9.621 5.531 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.196 7.587 3.393 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.317 7.595 6.526 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.426 5.164 3.595 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.552 5.154 6.738 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.111 3.935 5.265 1.00 0.47 H new ATOM 205 N MET A 13 -3.392 12.339 5.534 1.00 0.69 N ATOM 206 CA MET A 13 -3.151 13.760 5.282 1.00 0.79 C ATOM 207 C MET A 13 -1.867 13.966 4.474 1.00 0.70 C ATOM 208 O MET A 13 -1.749 14.937 3.724 1.00 0.76 O ATOM 209 CB MET A 13 -3.074 14.537 6.603 1.00 0.91 C ATOM 210 CG MET A 13 -2.004 14.030 7.561 1.00 1.48 C ATOM 211 SD MET A 13 -2.698 13.191 8.999 1.00 1.96 S ATOM 212 CE MET A 13 -3.360 14.578 9.918 1.00 3.12 C ATOM 0 H MET A 13 -3.304 12.065 6.513 1.00 0.69 H new ATOM 0 HA MET A 13 -3.988 14.142 4.698 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.882 15.587 6.384 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.044 14.487 7.099 1.00 0.91 H new ATOM 0 HG2 MET A 13 -1.342 13.345 7.031 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.394 14.869 7.895 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.712 14.235 10.891 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.581 15.327 10.057 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.191 15.017 9.366 1.00 3.12 H new ATOM 222 N ARG A 14 -0.912 13.045 4.628 1.00 0.58 N ATOM 223 CA ARG A 14 0.359 13.122 3.912 1.00 0.52 C ATOM 224 C ARG A 14 0.360 12.197 2.696 1.00 0.48 C ATOM 225 O ARG A 14 -0.451 11.272 2.603 1.00 0.48 O ATOM 226 CB ARG A 14 1.516 12.756 4.844 1.00 0.51 C ATOM 227 CG ARG A 14 1.893 13.865 5.814 1.00 0.65 C ATOM 228 CD ARG A 14 1.383 13.578 7.218 1.00 1.57 C ATOM 229 NE ARG A 14 2.466 13.215 8.131 1.00 2.36 N ATOM 230 CZ ARG A 14 3.254 14.097 8.752 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.094 15.405 8.553 1.00 3.59 N ATOM 232 NH2 ARG A 14 4.209 13.672 9.571 1.00 4.38 N ATOM 0 H ARG A 14 -0.998 12.237 5.244 1.00 0.58 H new ATOM 0 HA ARG A 14 0.488 14.147 3.565 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.246 11.865 5.411 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.388 12.499 4.243 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.977 13.977 5.836 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.482 14.811 5.463 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.864 14.457 7.602 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.654 12.769 7.180 1.00 1.57 H new ATOM 0 HE ARG A 14 2.631 12.224 8.305 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.365 15.740 7.922 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.700 16.072 9.031 1.00 3.59 H new ATOM 0 HH21 ARG A 14 4.341 12.672 9.726 1.00 4.38 H new ATOM 0 HH22 ARG A 14 4.811 14.345 10.045 1.00 4.38 H new ATOM 246 N SER A 15 1.280 12.454 1.769 1.00 0.50 N ATOM 247 CA SER A 15 1.402 11.650 0.556 1.00 0.55 C ATOM 248 C SER A 15 2.390 10.501 0.753 1.00 0.51 C ATOM 249 O SER A 15 2.125 9.371 0.343 1.00 0.54 O ATOM 250 CB SER A 15 1.818 12.526 -0.624 1.00 0.66 C ATOM 251 OG SER A 15 3.187 12.360 -0.958 1.00 0.69 O ATOM 0 H SER A 15 1.954 13.216 1.836 1.00 0.50 H new ATOM 0 HA SER A 15 0.427 11.215 0.338 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.202 12.283 -1.490 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.629 13.572 -0.382 1.00 0.66 H new ATOM 0 HG SER A 15 3.411 12.937 -1.718 1.00 0.69 H new ATOM 257 N ASP A 16 3.529 10.797 1.386 1.00 0.49 N ATOM 258 CA ASP A 16 4.555 9.786 1.638 1.00 0.53 C ATOM 259 C ASP A 16 4.075 8.757 2.657 1.00 0.48 C ATOM 260 O ASP A 16 4.298 7.557 2.485 1.00 0.52 O ATOM 261 CB ASP A 16 5.848 10.441 2.129 1.00 0.59 C ATOM 262 CG ASP A 16 7.078 9.871 1.450 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.570 8.816 1.901 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.549 10.479 0.466 1.00 1.14 O ATOM 0 H ASP A 16 3.762 11.728 1.732 1.00 0.49 H new ATOM 0 HA ASP A 16 4.753 9.273 0.697 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.800 11.515 1.947 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.935 10.304 3.207 1.00 0.59 H new ATOM 269 N HIS A 17 3.411 9.230 3.714 1.00 0.44 N ATOM 270 CA HIS A 17 2.895 8.344 4.756 1.00 0.44 C ATOM 271 C HIS A 17 1.887 7.357 4.175 1.00 0.38 C ATOM 272 O HIS A 17 2.008 6.148 4.381 1.00 0.42 O ATOM 273 CB HIS A 17 2.240 9.153 5.874 1.00 0.48 C ATOM 274 CG HIS A 17 3.150 9.442 7.024 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.688 9.701 8.293 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.500 9.527 7.090 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.711 9.935 9.091 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.823 9.835 8.388 1.00 0.76 N ATOM 0 H HIS A 17 3.219 10.220 3.869 1.00 0.44 H new ATOM 0 HA HIS A 17 3.736 7.786 5.169 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.878 10.096 5.463 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.369 8.610 6.240 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.192 9.380 6.274 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.649 10.169 10.143 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.768 9.965 8.750 1.00 0.76 H new ATOM 287 N LEU A 18 0.904 7.876 3.437 1.00 0.35 N ATOM 288 CA LEU A 18 -0.109 7.034 2.812 1.00 0.35 C ATOM 289 C LEU A 18 0.548 6.020 1.888 1.00 0.37 C ATOM 290 O LEU A 18 0.209 4.837 1.911 1.00 0.39 O ATOM 291 CB LEU A 18 -1.097 7.885 2.020 1.00 0.44 C ATOM 292 CG LEU A 18 -2.321 7.137 1.487 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.476 8.092 1.258 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.984 6.400 0.208 1.00 0.85 C ATOM 0 H LEU A 18 0.791 8.874 3.260 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.649 6.506 3.598 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.439 8.702 2.655 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.571 8.335 1.178 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.623 6.405 2.237 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.336 7.539 0.879 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.741 8.575 2.199 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.183 8.850 0.531 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.868 5.875 -0.153 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.652 7.113 -0.546 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.189 5.680 0.402 1.00 0.85 H new ATOM 306 N THR A 19 1.495 6.492 1.079 1.00 0.42 N ATOM 307 CA THR A 19 2.204 5.625 0.154 1.00 0.50 C ATOM 308 C THR A 19 2.961 4.534 0.911 1.00 0.55 C ATOM 309 O THR A 19 3.078 3.405 0.430 1.00 0.62 O ATOM 310 CB THR A 19 3.166 6.436 -0.721 1.00 0.59 C ATOM 311 OG1 THR A 19 2.454 7.359 -1.525 1.00 0.59 O ATOM 312 CG2 THR A 19 4.006 5.581 -1.647 1.00 0.73 C ATOM 0 H THR A 19 1.785 7.469 1.049 1.00 0.42 H new ATOM 0 HA THR A 19 1.470 5.148 -0.495 1.00 0.50 H new ATOM 0 HB THR A 19 3.829 6.945 -0.021 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.262 8.166 -1.004 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.663 6.220 -2.236 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.606 4.888 -1.058 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.353 5.018 -2.315 1.00 0.73 H new ATOM 320 N LEU A 20 3.454 4.870 2.111 1.00 0.54 N ATOM 321 CA LEU A 20 4.174 3.906 2.939 1.00 0.63 C ATOM 322 C LEU A 20 3.257 2.737 3.296 1.00 0.62 C ATOM 323 O LEU A 20 3.696 1.590 3.379 1.00 0.71 O ATOM 324 CB LEU A 20 4.694 4.579 4.214 1.00 0.64 C ATOM 325 CG LEU A 20 5.731 3.770 5.000 1.00 0.72 C ATOM 326 CD1 LEU A 20 6.975 4.605 5.261 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.138 3.270 6.309 1.00 0.87 C ATOM 0 H LEU A 20 3.366 5.798 2.524 1.00 0.54 H new ATOM 0 HA LEU A 20 5.027 3.528 2.375 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.133 5.540 3.946 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.847 4.787 4.868 1.00 0.64 H new ATOM 0 HG LEU A 20 6.018 2.906 4.401 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.700 4.013 5.820 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.413 4.912 4.311 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.705 5.489 5.839 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.889 2.698 6.854 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.821 4.120 6.913 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.278 2.634 6.099 1.00 0.87 H new ATOM 339 N HIS A 21 1.974 3.048 3.493 1.00 0.53 N ATOM 340 CA HIS A 21 0.967 2.056 3.826 1.00 0.53 C ATOM 341 C HIS A 21 0.721 1.100 2.672 1.00 0.54 C ATOM 342 O HIS A 21 0.659 -0.108 2.862 1.00 0.60 O ATOM 343 CB HIS A 21 -0.343 2.774 4.204 1.00 0.47 C ATOM 344 CG HIS A 21 -1.473 2.610 3.220 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.189 3.658 2.695 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.017 1.487 2.681 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.127 3.151 1.886 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.061 1.839 1.844 1.00 0.47 N ATOM 0 H HIS A 21 1.610 3.998 3.424 1.00 0.53 H new ATOM 0 HA HIS A 21 1.328 1.467 4.669 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.673 2.406 5.176 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.135 3.838 4.320 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.033 4.647 2.888 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.686 0.478 2.876 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.845 3.743 1.339 1.00 0.88 H new ATOM 356 N ILE A 22 0.541 1.659 1.484 1.00 0.51 N ATOM 357 CA ILE A 22 0.247 0.862 0.291 1.00 0.54 C ATOM 358 C ILE A 22 1.343 -0.169 -0.014 1.00 0.63 C ATOM 359 O ILE A 22 1.148 -1.046 -0.858 1.00 0.70 O ATOM 360 CB ILE A 22 -0.017 1.745 -0.953 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.857 2.973 -0.586 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.744 0.948 -2.023 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.484 4.208 -1.363 1.00 0.51 C ATOM 0 H ILE A 22 0.593 2.664 1.315 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.668 0.317 0.522 1.00 0.54 H new ATOM 0 HB ILE A 22 0.949 2.076 -1.335 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.910 2.749 -0.759 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.745 3.175 0.479 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.922 1.583 -2.891 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.135 0.093 -2.317 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.697 0.595 -1.629 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.118 5.038 -1.053 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.560 4.457 -1.171 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.623 4.024 -2.428 1.00 0.51 H new ATOM 375 N LEU A 23 2.480 -0.088 0.688 1.00 0.65 N ATOM 376 CA LEU A 23 3.565 -1.045 0.490 1.00 0.75 C ATOM 377 C LEU A 23 3.073 -2.475 0.729 1.00 0.79 C ATOM 378 O LEU A 23 3.485 -3.399 0.024 1.00 0.86 O ATOM 379 CB LEU A 23 4.741 -0.733 1.421 1.00 0.84 C ATOM 380 CG LEU A 23 5.915 -0.008 0.758 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.628 0.886 1.762 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.884 -1.012 0.150 1.00 1.27 C ATOM 0 H LEU A 23 2.668 0.626 1.392 1.00 0.65 H new ATOM 0 HA LEU A 23 3.905 -0.959 -0.542 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.378 -0.124 2.249 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.105 -1.667 1.848 1.00 0.84 H new ATOM 0 HG LEU A 23 5.525 0.621 -0.042 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.459 1.393 1.272 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.929 1.627 2.150 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.007 0.279 2.584 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.713 -0.480 -0.317 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.268 -1.667 0.932 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.366 -1.609 -0.601 1.00 1.27 H new ATOM 394 N LEU A 24 2.180 -2.656 1.717 1.00 0.77 N ATOM 395 CA LEU A 24 1.642 -3.995 2.013 1.00 0.85 C ATOM 396 C LEU A 24 0.856 -4.550 0.821 1.00 0.79 C ATOM 397 O LEU A 24 0.889 -5.754 0.561 1.00 0.83 O ATOM 398 CB LEU A 24 0.752 -4.026 3.269 1.00 0.91 C ATOM 399 CG LEU A 24 0.109 -2.710 3.707 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.028 -2.317 2.770 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.392 -2.836 5.133 1.00 1.80 C ATOM 0 H LEU A 24 1.822 -1.910 2.313 1.00 0.77 H new ATOM 0 HA LEU A 24 2.510 -4.625 2.208 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.045 -4.750 3.100 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.352 -4.400 4.098 1.00 0.91 H new ATOM 0 HG LEU A 24 0.861 -1.922 3.662 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.467 -1.377 3.105 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.640 -2.196 1.758 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.790 -3.096 2.776 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.850 -1.896 5.442 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.131 -3.635 5.190 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.444 -3.067 5.793 1.00 1.80 H new