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 152:sc= -2.08 USER MOD Set 1.2: A 8 CYS SG : rot -59:sc= -4.64! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.1! C(o=-17!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ 160:sc= -0.152 (180deg=-0.537) 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= -0.0919 X(o=-0.092,f=-0.11) USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.997 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -5.988 9.194 -0.718 1.00 0.50 N ATOM 65 CA ALA A 4 -6.844 8.011 -0.667 1.00 0.42 C ATOM 66 C ALA A 4 -6.259 6.875 -1.507 1.00 0.41 C ATOM 67 O ALA A 4 -5.698 7.112 -2.579 1.00 0.55 O ATOM 68 CB ALA A 4 -8.249 8.354 -1.142 1.00 0.49 C ATOM 0 HA ALA A 4 -6.897 7.674 0.368 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.875 7.463 -1.099 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.672 9.127 -0.500 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.207 8.718 -2.168 1.00 0.49 H new ATOM 74 N CYS A 5 -6.393 5.643 -1.014 1.00 0.36 N ATOM 75 CA CYS A 5 -5.874 4.473 -1.722 1.00 0.37 C ATOM 76 C CYS A 5 -6.860 3.986 -2.783 1.00 0.45 C ATOM 77 O CYS A 5 -8.063 3.899 -2.532 1.00 0.50 O ATOM 78 CB CYS A 5 -5.582 3.334 -0.741 1.00 0.38 C ATOM 79 SG CYS A 5 -4.365 2.137 -1.337 1.00 0.40 S ATOM 0 H CYS A 5 -6.855 5.430 -0.130 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.949 4.773 -2.214 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.227 3.760 0.197 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.513 2.811 -0.522 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.751 1.601 -0.324 1.00 0.40 H new ATOM 85 N PRO A 6 -6.357 3.648 -3.986 1.00 0.49 N ATOM 86 CA PRO A 6 -7.196 3.151 -5.083 1.00 0.59 C ATOM 87 C PRO A 6 -7.621 1.691 -4.882 1.00 0.60 C ATOM 88 O PRO A 6 -8.544 1.212 -5.542 1.00 0.67 O ATOM 89 CB PRO A 6 -6.284 3.282 -6.302 1.00 0.63 C ATOM 90 CG PRO A 6 -4.904 3.133 -5.759 1.00 0.56 C ATOM 91 CD PRO A 6 -4.931 3.714 -4.369 1.00 0.48 C ATOM 0 HA PRO A 6 -8.131 3.704 -5.168 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.503 2.514 -7.044 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.415 4.247 -6.793 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.606 2.085 -5.736 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.181 3.656 -6.385 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.306 3.141 -3.684 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.561 4.739 -4.357 1.00 0.48 H new ATOM 99 N GLU A 7 -6.938 0.990 -3.968 1.00 0.56 N ATOM 100 CA GLU A 7 -7.238 -0.411 -3.682 1.00 0.62 C ATOM 101 C GLU A 7 -8.081 -0.550 -2.413 1.00 0.64 C ATOM 102 O GLU A 7 -9.063 -1.295 -2.393 1.00 0.74 O ATOM 103 CB GLU A 7 -5.938 -1.206 -3.528 1.00 0.64 C ATOM 104 CG GLU A 7 -5.848 -2.418 -4.441 1.00 1.05 C ATOM 105 CD GLU A 7 -4.701 -3.340 -4.073 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.545 -3.020 -4.420 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.958 -4.383 -3.433 1.00 2.44 O ATOM 0 H GLU A 7 -6.173 1.375 -3.415 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.812 -0.809 -4.519 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.094 -0.547 -3.730 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.845 -1.535 -2.493 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.785 -2.973 -4.395 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.725 -2.084 -5.471 1.00 1.05 H new ATOM 114 N CYS A 8 -7.688 0.163 -1.355 1.00 0.56 N ATOM 115 CA CYS A 8 -8.403 0.112 -0.081 1.00 0.60 C ATOM 116 C CYS A 8 -8.975 1.478 0.297 1.00 0.55 C ATOM 117 O CYS A 8 -8.677 2.488 -0.339 1.00 0.52 O ATOM 118 CB CYS A 8 -7.470 -0.384 1.024 1.00 0.62 C ATOM 119 SG CYS A 8 -6.195 0.804 1.492 1.00 0.51 S ATOM 0 H CYS A 8 -6.878 0.782 -1.357 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.236 -0.582 -0.194 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.064 -0.630 1.904 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.991 -1.306 0.695 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.464 1.087 0.455 1.00 0.51 H new ATOM 125 N PRO A 9 -9.818 1.516 1.343 1.00 0.60 N ATOM 126 CA PRO A 9 -10.453 2.742 1.815 1.00 0.60 C ATOM 127 C PRO A 9 -9.642 3.478 2.892 1.00 0.53 C ATOM 128 O PRO A 9 -10.195 3.902 3.908 1.00 0.61 O ATOM 129 CB PRO A 9 -11.767 2.213 2.389 1.00 0.71 C ATOM 130 CG PRO A 9 -11.436 0.853 2.918 1.00 0.74 C ATOM 131 CD PRO A 9 -10.238 0.352 2.142 1.00 0.69 C ATOM 0 HA PRO A 9 -10.562 3.484 1.024 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.143 2.863 3.179 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.541 2.161 1.623 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.213 0.898 3.984 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.282 0.177 2.798 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.443 0.017 2.808 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.499 -0.495 1.507 1.00 0.69 H new ATOM 139 N LYS A 10 -8.334 3.643 2.664 1.00 0.45 N ATOM 140 CA LYS A 10 -7.480 4.345 3.619 1.00 0.40 C ATOM 141 C LYS A 10 -7.336 5.817 3.232 1.00 0.36 C ATOM 142 O LYS A 10 -7.497 6.183 2.066 1.00 0.45 O ATOM 143 CB LYS A 10 -6.098 3.685 3.717 1.00 0.42 C ATOM 144 CG LYS A 10 -6.143 2.216 4.111 1.00 0.59 C ATOM 145 CD LYS A 10 -6.021 2.031 5.617 1.00 0.95 C ATOM 146 CE LYS A 10 -7.334 2.322 6.334 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.433 1.420 5.886 1.00 2.02 N ATOM 0 H LYS A 10 -7.850 3.302 1.833 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.956 4.284 4.598 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.593 3.778 2.756 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.498 4.229 4.446 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.078 1.775 3.765 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.335 1.681 3.612 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.708 1.009 5.833 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.243 2.691 6.002 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.191 2.211 7.409 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.621 3.358 6.156 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.186 1.408 6.603 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.819 1.764 4.984 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.062 0.457 5.759 1.00 2.02 H new ATOM 161 N ARG A 11 -7.036 6.652 4.223 1.00 0.35 N ATOM 162 CA ARG A 11 -6.870 8.090 4.007 1.00 0.36 C ATOM 163 C ARG A 11 -5.809 8.655 4.948 1.00 0.40 C ATOM 164 O ARG A 11 -5.827 8.383 6.150 1.00 0.48 O ATOM 165 CB ARG A 11 -8.204 8.820 4.210 1.00 0.44 C ATOM 166 CG ARG A 11 -8.807 8.626 5.593 1.00 0.53 C ATOM 167 CD ARG A 11 -10.292 8.954 5.607 1.00 1.11 C ATOM 168 NE ARG A 11 -11.039 8.079 6.511 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.458 6.851 6.189 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.206 6.343 4.985 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.133 6.130 7.078 1.00 2.89 N ATOM 0 H ARG A 11 -6.902 6.357 5.190 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.540 8.247 2.980 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.054 9.885 4.036 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.916 8.471 3.462 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.658 7.595 5.914 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.287 9.261 6.310 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.431 9.992 5.910 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.693 8.860 4.598 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.253 8.428 7.445 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.689 6.892 4.298 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.530 5.405 4.749 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.330 6.514 8.002 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.454 5.193 6.836 1.00 2.89 H new ATOM 185 N PHE A 12 -4.867 9.419 4.391 1.00 0.44 N ATOM 186 CA PHE A 12 -3.780 9.990 5.185 1.00 0.53 C ATOM 187 C PHE A 12 -3.573 11.464 4.862 1.00 0.62 C ATOM 188 O PHE A 12 -3.689 11.882 3.708 1.00 0.66 O ATOM 189 CB PHE A 12 -2.482 9.218 4.940 1.00 0.56 C ATOM 190 CG PHE A 12 -2.634 7.716 5.003 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.517 7.066 4.161 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.896 6.957 5.899 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.667 5.702 4.200 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.044 5.580 5.944 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.934 4.955 5.089 1.00 0.47 C ATOM 0 H PHE A 12 -4.836 9.655 3.399 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.057 9.907 6.236 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.089 9.492 3.961 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.743 9.529 5.678 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.100 7.643 3.459 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.200 7.443 6.567 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.362 5.216 3.531 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.466 4.996 6.645 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.052 3.882 5.121 1.00 0.47 H new ATOM 205 N MET A 13 -3.254 12.245 5.893 1.00 0.69 N ATOM 206 CA MET A 13 -3.017 13.681 5.736 1.00 0.79 C ATOM 207 C MET A 13 -1.784 13.944 4.871 1.00 0.70 C ATOM 208 O MET A 13 -1.710 14.958 4.175 1.00 0.76 O ATOM 209 CB MET A 13 -2.845 14.348 7.105 1.00 0.91 C ATOM 210 CG MET A 13 -4.144 14.487 7.883 1.00 1.48 C ATOM 211 SD MET A 13 -3.882 15.040 9.580 1.00 1.96 S ATOM 212 CE MET A 13 -5.333 14.368 10.387 1.00 3.12 C ATOM 0 H MET A 13 -3.153 11.907 6.850 1.00 0.69 H new ATOM 0 HA MET A 13 -3.886 14.110 5.237 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.138 13.767 7.697 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.407 15.337 6.966 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.796 15.195 7.371 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.661 13.528 7.893 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.314 14.627 11.445 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.230 14.784 9.928 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.340 13.283 10.279 1.00 3.12 H new ATOM 222 N ARG A 14 -0.818 13.022 4.918 1.00 0.58 N ATOM 223 CA ARG A 14 0.409 13.150 4.141 1.00 0.52 C ATOM 224 C ARG A 14 0.341 12.299 2.875 1.00 0.48 C ATOM 225 O ARG A 14 -0.471 11.374 2.777 1.00 0.48 O ATOM 226 CB ARG A 14 1.618 12.731 4.983 1.00 0.51 C ATOM 227 CG ARG A 14 2.060 13.783 5.991 1.00 0.65 C ATOM 228 CD ARG A 14 1.095 13.882 7.165 1.00 1.57 C ATOM 229 NE ARG A 14 1.732 13.530 8.435 1.00 2.36 N ATOM 230 CZ ARG A 14 2.574 14.325 9.101 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.884 15.530 8.628 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.106 13.914 10.247 1.00 4.38 N ATOM 0 H ARG A 14 -0.866 12.178 5.489 1.00 0.58 H new ATOM 0 HA ARG A 14 0.519 14.195 3.853 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.377 11.811 5.515 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.452 12.506 4.318 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.056 13.538 6.359 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.132 14.752 5.497 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.703 14.897 7.226 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.245 13.222 6.991 1.00 1.57 H new ATOM 0 HE ARG A 14 1.519 12.618 8.838 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.478 15.853 7.750 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.528 16.130 9.144 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.871 12.993 10.617 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.749 14.520 10.757 1.00 4.38 H new ATOM 246 N SER A 15 1.201 12.617 1.911 1.00 0.50 N ATOM 247 CA SER A 15 1.249 11.886 0.648 1.00 0.55 C ATOM 248 C SER A 15 2.199 10.694 0.742 1.00 0.51 C ATOM 249 O SER A 15 1.860 9.588 0.323 1.00 0.54 O ATOM 250 CB SER A 15 1.661 12.817 -0.488 1.00 0.66 C ATOM 251 OG SER A 15 2.403 12.136 -1.487 1.00 0.69 O ATOM 0 H SER A 15 1.876 13.378 1.981 1.00 0.50 H new ATOM 0 HA SER A 15 0.251 11.502 0.437 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.771 13.260 -0.935 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.258 13.636 -0.088 1.00 0.66 H new ATOM 0 HG SER A 15 2.647 12.764 -2.198 1.00 0.69 H new ATOM 257 N ASP A 16 3.388 10.930 1.302 1.00 0.49 N ATOM 258 CA ASP A 16 4.386 9.875 1.458 1.00 0.53 C ATOM 259 C ASP A 16 3.933 8.843 2.488 1.00 0.48 C ATOM 260 O ASP A 16 4.221 7.654 2.348 1.00 0.52 O ATOM 261 CB ASP A 16 5.735 10.465 1.870 1.00 0.59 C ATOM 262 CG ASP A 16 6.905 9.692 1.290 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.301 8.672 1.894 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.422 10.104 0.230 1.00 1.27 O ATOM 0 H ASP A 16 3.681 11.842 1.654 1.00 0.49 H new ATOM 0 HA ASP A 16 4.498 9.378 0.495 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.790 11.503 1.542 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.810 10.470 2.957 1.00 0.59 H new ATOM 269 N HIS A 17 3.221 9.305 3.519 1.00 0.44 N ATOM 270 CA HIS A 17 2.723 8.419 4.568 1.00 0.44 C ATOM 271 C HIS A 17 1.749 7.395 3.994 1.00 0.38 C ATOM 272 O HIS A 17 1.945 6.190 4.156 1.00 0.42 O ATOM 273 CB HIS A 17 2.033 9.221 5.668 1.00 0.48 C ATOM 274 CG HIS A 17 2.977 9.832 6.657 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.556 10.424 7.826 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.328 9.947 6.644 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.603 10.878 8.489 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.690 10.602 7.795 1.00 0.76 N ATOM 0 H HIS A 17 2.978 10.287 3.648 1.00 0.44 H new ATOM 0 HA HIS A 17 3.578 7.894 4.994 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.440 10.013 5.210 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.339 8.569 6.198 1.00 0.48 H new ATOM 0 HD2 HIS A 17 4.994 9.590 5.873 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.574 11.389 9.440 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.644 10.837 8.069 1.00 0.76 H new ATOM 287 N LEU A 18 0.707 7.879 3.312 1.00 0.35 N ATOM 288 CA LEU A 18 -0.281 6.996 2.704 1.00 0.35 C ATOM 289 C LEU A 18 0.397 6.051 1.724 1.00 0.37 C ATOM 290 O LEU A 18 0.119 4.853 1.710 1.00 0.39 O ATOM 291 CB LEU A 18 -1.352 7.809 1.979 1.00 0.44 C ATOM 292 CG LEU A 18 -2.501 6.992 1.383 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.742 7.851 1.225 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.097 6.390 0.053 1.00 0.85 C ATOM 0 H LEU A 18 0.530 8.873 3.170 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.756 6.415 3.494 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.768 8.535 2.677 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.876 8.374 1.178 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.732 6.178 2.070 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.547 7.252 0.800 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -4.048 8.231 2.200 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.523 8.688 0.562 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.928 5.813 -0.353 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.834 7.187 -0.642 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.237 5.736 0.196 1.00 0.85 H new ATOM 306 N THR A 19 1.297 6.601 0.910 1.00 0.42 N ATOM 307 CA THR A 19 2.020 5.805 -0.066 1.00 0.50 C ATOM 308 C THR A 19 2.855 4.729 0.628 1.00 0.55 C ATOM 309 O THR A 19 3.011 3.626 0.103 1.00 0.62 O ATOM 310 CB THR A 19 2.910 6.694 -0.942 1.00 0.59 C ATOM 311 OG1 THR A 19 2.131 7.636 -1.662 1.00 0.59 O ATOM 312 CG2 THR A 19 3.735 5.918 -1.948 1.00 0.73 C ATOM 0 H THR A 19 1.539 7.592 0.911 1.00 0.42 H new ATOM 0 HA THR A 19 1.290 5.313 -0.709 1.00 0.50 H new ATOM 0 HB THR A 19 3.588 7.190 -0.247 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.926 8.401 -1.084 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.340 6.610 -2.533 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.387 5.220 -1.423 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.072 5.365 -2.613 1.00 0.73 H new ATOM 320 N LEU A 20 3.367 5.046 1.825 1.00 0.54 N ATOM 321 CA LEU A 20 4.156 4.086 2.591 1.00 0.63 C ATOM 322 C LEU A 20 3.279 2.902 2.991 1.00 0.62 C ATOM 323 O LEU A 20 3.728 1.755 3.000 1.00 0.71 O ATOM 324 CB LEU A 20 4.754 4.750 3.836 1.00 0.64 C ATOM 325 CG LEU A 20 5.850 3.943 4.538 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.004 4.849 4.943 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.285 3.222 5.754 1.00 0.87 C ATOM 0 H LEU A 20 3.248 5.953 2.276 1.00 0.54 H new ATOM 0 HA LEU A 20 4.977 3.729 1.969 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.164 5.719 3.551 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.951 4.940 4.548 1.00 0.64 H new ATOM 0 HG LEU A 20 6.228 3.196 3.840 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.773 4.258 5.440 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.426 5.320 4.055 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.641 5.619 5.624 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.078 2.654 6.241 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.880 3.952 6.454 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.493 2.543 5.439 1.00 0.87 H new ATOM 339 N HIS A 21 2.015 3.198 3.303 1.00 0.53 N ATOM 340 CA HIS A 21 1.043 2.189 3.686 1.00 0.53 C ATOM 341 C HIS A 21 0.833 1.177 2.572 1.00 0.54 C ATOM 342 O HIS A 21 0.858 -0.027 2.805 1.00 0.60 O ATOM 343 CB HIS A 21 -0.299 2.875 4.029 1.00 0.47 C ATOM 344 CG HIS A 21 -1.432 2.598 3.067 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.241 3.574 2.536 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.885 1.427 2.548 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.139 2.976 1.743 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.964 1.676 1.716 1.00 0.47 N ATOM 0 H HIS A 21 1.643 4.148 3.295 1.00 0.53 H new ATOM 0 HA HIS A 21 1.423 1.657 4.558 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.605 2.558 5.026 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.137 3.952 4.073 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.170 4.576 2.714 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.468 0.452 2.753 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.910 3.498 1.195 1.00 0.88 H new ATOM 356 N ILE A 22 0.577 1.691 1.374 1.00 0.51 N ATOM 357 CA ILE A 22 0.289 0.857 0.205 1.00 0.54 C ATOM 358 C ILE A 22 1.349 -0.226 -0.033 1.00 0.63 C ATOM 359 O ILE A 22 1.096 -1.183 -0.767 1.00 0.70 O ATOM 360 CB ILE A 22 0.072 1.702 -1.073 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.815 2.915 -0.776 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.588 0.863 -2.155 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.483 4.118 -1.617 1.00 0.51 C ATOM 0 H ILE A 22 0.562 2.693 1.183 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.646 0.345 0.434 1.00 0.54 H new ATOM 0 HB ILE A 22 1.048 2.044 -1.417 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.858 2.642 -0.940 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.717 3.179 0.277 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.734 1.471 -3.048 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.050 0.012 -2.395 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.553 0.504 -1.799 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.149 4.940 -1.355 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.550 4.415 -1.435 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.609 3.871 -2.671 1.00 0.51 H new ATOM 375 N LEU A 23 2.514 -0.104 0.612 1.00 0.65 N ATOM 376 CA LEU A 23 3.560 -1.116 0.482 1.00 0.75 C ATOM 377 C LEU A 23 2.998 -2.500 0.828 1.00 0.79 C ATOM 378 O LEU A 23 3.419 -3.508 0.256 1.00 0.86 O ATOM 379 CB LEU A 23 4.745 -0.789 1.396 1.00 0.84 C ATOM 380 CG LEU A 23 5.705 0.278 0.863 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.644 0.749 1.963 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.496 -0.262 -0.321 1.00 1.27 C ATOM 0 H LEU A 23 2.752 0.678 1.222 1.00 0.65 H new ATOM 0 HA LEU A 23 3.910 -1.120 -0.550 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.359 -0.458 2.360 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.308 -1.705 1.575 1.00 0.84 H new ATOM 0 HG LEU A 23 5.118 1.132 0.525 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.319 1.507 1.565 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.062 1.174 2.781 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.225 -0.096 2.332 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.174 0.509 -0.688 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.072 -1.132 -0.007 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.809 -0.550 -1.117 1.00 1.27 H new ATOM 394 N LEU A 24 2.031 -2.537 1.763 1.00 0.77 N ATOM 395 CA LEU A 24 1.399 -3.797 2.173 1.00 0.85 C ATOM 396 C LEU A 24 0.709 -4.483 0.991 1.00 0.79 C ATOM 397 O LEU A 24 0.811 -5.700 0.829 1.00 0.83 O ATOM 398 CB LEU A 24 0.383 -3.571 3.301 1.00 0.91 C ATOM 399 CG LEU A 24 -0.596 -2.409 3.098 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.949 -2.905 2.608 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.753 -1.630 4.394 1.00 1.80 C ATOM 0 H LEU A 24 1.674 -1.712 2.245 1.00 0.77 H new ATOM 0 HA LEU A 24 2.193 -4.446 2.541 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.193 -4.487 3.434 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.930 -3.402 4.228 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.188 -1.749 2.332 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.621 -2.057 2.474 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.824 -3.423 1.657 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.373 -3.591 3.342 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.450 -0.806 4.241 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.137 -2.291 5.171 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.215 -1.234 4.700 1.00 1.80 H new