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 151:sc= -2.04! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -3.78! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.65! 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 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= -0.781 X(o=-0.78,f=-1.2) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.514 9.235 -0.775 1.00 0.50 N ATOM 65 CA ALA A 4 -7.293 7.999 -0.730 1.00 0.42 C ATOM 66 C ALA A 4 -6.602 6.890 -1.524 1.00 0.41 C ATOM 67 O ALA A 4 -6.047 7.139 -2.596 1.00 0.55 O ATOM 68 CB ALA A 4 -8.696 8.239 -1.268 1.00 0.49 C ATOM 0 HA ALA A 4 -7.365 7.679 0.310 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.265 7.310 -1.228 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.194 8.995 -0.661 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.636 8.584 -2.300 1.00 0.49 H new ATOM 74 N CYS A 5 -6.639 5.667 -0.992 1.00 0.36 N ATOM 75 CA CYS A 5 -6.014 4.522 -1.656 1.00 0.37 C ATOM 76 C CYS A 5 -6.910 3.970 -2.765 1.00 0.45 C ATOM 77 O CYS A 5 -8.124 3.853 -2.592 1.00 0.50 O ATOM 78 CB CYS A 5 -5.711 3.413 -0.643 1.00 0.38 C ATOM 79 SG CYS A 5 -4.495 2.201 -1.213 1.00 0.40 S ATOM 0 H CYS A 5 -7.093 5.444 -0.106 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.081 4.868 -2.101 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.350 3.868 0.279 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.638 2.894 -0.401 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.856 1.714 -0.191 1.00 0.40 H new ATOM 85 N PRO A 6 -6.318 3.612 -3.921 1.00 0.49 N ATOM 86 CA PRO A 6 -7.067 3.058 -5.054 1.00 0.59 C ATOM 87 C PRO A 6 -7.468 1.594 -4.831 1.00 0.60 C ATOM 88 O PRO A 6 -8.352 1.077 -5.515 1.00 0.67 O ATOM 89 CB PRO A 6 -6.077 3.171 -6.214 1.00 0.63 C ATOM 90 CG PRO A 6 -4.733 3.090 -5.574 1.00 0.56 C ATOM 91 CD PRO A 6 -4.873 3.713 -4.210 1.00 0.48 C ATOM 0 HA PRO A 6 -8.007 3.585 -5.221 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.220 2.368 -6.937 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.203 4.110 -6.752 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.402 2.054 -5.496 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.988 3.619 -6.168 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.279 3.183 -3.466 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.536 4.750 -4.208 1.00 0.48 H new ATOM 99 N GLU A 7 -6.809 0.934 -3.872 1.00 0.56 N ATOM 100 CA GLU A 7 -7.088 -0.463 -3.557 1.00 0.62 C ATOM 101 C GLU A 7 -7.993 -0.583 -2.330 1.00 0.64 C ATOM 102 O GLU A 7 -8.962 -1.344 -2.337 1.00 0.74 O ATOM 103 CB GLU A 7 -5.778 -1.210 -3.305 1.00 0.64 C ATOM 104 CG GLU A 7 -5.243 -1.941 -4.526 1.00 1.05 C ATOM 105 CD GLU A 7 -3.848 -2.493 -4.304 1.00 1.65 C ATOM 106 OE1 GLU A 7 -2.871 -1.742 -4.511 1.00 1.92 O ATOM 107 OE2 GLU A 7 -3.732 -3.676 -3.920 1.00 2.44 O ATOM 0 H GLU A 7 -6.075 1.352 -3.300 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.605 -0.906 -4.408 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.026 -0.500 -2.960 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.930 -1.929 -2.500 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.918 -2.758 -4.782 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.230 -1.260 -5.377 1.00 1.05 H new ATOM 114 N CYS A 8 -7.664 0.167 -1.274 1.00 0.56 N ATOM 115 CA CYS A 8 -8.436 0.141 -0.034 1.00 0.60 C ATOM 116 C CYS A 8 -9.022 1.517 0.283 1.00 0.55 C ATOM 117 O CYS A 8 -8.710 2.506 -0.379 1.00 0.52 O ATOM 118 CB CYS A 8 -7.552 -0.334 1.120 1.00 0.62 C ATOM 119 SG CYS A 8 -6.300 0.863 1.627 1.00 0.51 S ATOM 0 H CYS A 8 -6.865 0.801 -1.256 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.265 -0.555 -0.164 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.185 -0.567 1.976 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.057 -1.260 0.828 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.555 1.170 0.607 1.00 0.51 H new ATOM 125 N PRO A 9 -9.896 1.589 1.300 1.00 0.60 N ATOM 126 CA PRO A 9 -10.545 2.831 1.708 1.00 0.60 C ATOM 127 C PRO A 9 -9.763 3.614 2.773 1.00 0.53 C ATOM 128 O PRO A 9 -10.361 4.212 3.671 1.00 0.61 O ATOM 129 CB PRO A 9 -11.870 2.321 2.273 1.00 0.71 C ATOM 130 CG PRO A 9 -11.550 0.981 2.857 1.00 0.74 C ATOM 131 CD PRO A 9 -10.339 0.452 2.124 1.00 0.69 C ATOM 0 HA PRO A 9 -10.636 3.540 0.885 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.263 2.999 3.031 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.627 2.241 1.493 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.347 1.065 3.925 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.395 0.301 2.746 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.560 0.134 2.817 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.591 -0.412 1.509 1.00 0.69 H new ATOM 139 N LYS A 10 -8.428 3.626 2.669 1.00 0.45 N ATOM 140 CA LYS A 10 -7.598 4.356 3.626 1.00 0.40 C ATOM 141 C LYS A 10 -7.417 5.805 3.187 1.00 0.36 C ATOM 142 O LYS A 10 -7.478 6.120 1.997 1.00 0.45 O ATOM 143 CB LYS A 10 -6.227 3.693 3.798 1.00 0.42 C ATOM 144 CG LYS A 10 -6.290 2.258 4.300 1.00 0.59 C ATOM 145 CD LYS A 10 -6.083 2.180 5.805 1.00 0.95 C ATOM 146 CE LYS A 10 -4.689 1.676 6.150 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.410 1.759 7.610 1.00 2.02 N ATOM 0 H LYS A 10 -7.907 3.142 1.938 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.113 4.335 4.586 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.705 3.709 2.841 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.634 4.285 4.495 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.256 1.824 4.042 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.529 1.662 3.796 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.234 3.165 6.246 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.830 1.517 6.242 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.585 0.642 5.820 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -3.947 2.261 5.606 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.451 1.406 7.801 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.483 2.748 7.922 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -5.101 1.181 8.129 1.00 2.02 H new ATOM 161 N ARG A 11 -7.190 6.675 4.163 1.00 0.35 N ATOM 162 CA ARG A 11 -6.992 8.098 3.911 1.00 0.36 C ATOM 163 C ARG A 11 -5.887 8.640 4.810 1.00 0.40 C ATOM 164 O ARG A 11 -5.791 8.268 5.981 1.00 0.48 O ATOM 165 CB ARG A 11 -8.283 8.872 4.154 1.00 0.44 C ATOM 166 CG ARG A 11 -9.451 8.411 3.295 1.00 0.53 C ATOM 167 CD ARG A 11 -10.310 7.385 4.019 1.00 1.11 C ATOM 168 NE ARG A 11 -11.152 7.997 5.048 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.983 7.312 5.838 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.091 5.990 5.723 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.710 7.954 6.746 1.00 2.89 N ATOM 0 H ARG A 11 -7.138 6.416 5.148 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.701 8.225 2.868 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.559 8.779 5.204 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.101 9.930 3.965 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.063 9.270 3.021 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.073 7.980 2.368 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.941 6.867 3.297 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.667 6.634 4.477 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.101 9.008 5.169 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.536 5.492 5.027 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.728 5.476 6.331 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.633 8.967 6.838 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.346 7.434 7.351 1.00 2.89 H new ATOM 185 N PHE A 12 -5.039 9.500 4.250 1.00 0.44 N ATOM 186 CA PHE A 12 -3.918 10.064 5.001 1.00 0.53 C ATOM 187 C PHE A 12 -3.697 11.535 4.665 1.00 0.62 C ATOM 188 O PHE A 12 -3.886 11.957 3.522 1.00 0.66 O ATOM 189 CB PHE A 12 -2.637 9.280 4.709 1.00 0.56 C ATOM 190 CG PHE A 12 -2.776 7.783 4.831 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.648 7.088 4.010 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.025 7.071 5.753 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.773 5.722 4.102 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.148 5.697 5.853 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.025 5.023 5.024 1.00 0.47 C ATOM 0 H PHE A 12 -5.105 9.821 3.284 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.165 9.988 6.060 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.302 9.520 3.700 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.857 9.616 5.392 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.240 7.628 3.286 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.337 7.594 6.400 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.457 5.197 3.452 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.560 5.152 6.577 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.124 3.950 5.099 1.00 0.47 H new ATOM 205 N MET A 13 -3.273 12.304 5.667 1.00 0.69 N ATOM 206 CA MET A 13 -2.997 13.727 5.486 1.00 0.79 C ATOM 207 C MET A 13 -1.681 13.935 4.731 1.00 0.70 C ATOM 208 O MET A 13 -1.494 14.956 4.069 1.00 0.76 O ATOM 209 CB MET A 13 -2.939 14.439 6.843 1.00 0.91 C ATOM 210 CG MET A 13 -4.305 14.801 7.401 1.00 1.48 C ATOM 211 SD MET A 13 -4.437 14.483 9.172 1.00 1.96 S ATOM 212 CE MET A 13 -5.732 13.247 9.199 1.00 3.12 C ATOM 0 H MET A 13 -3.113 11.963 6.615 1.00 0.69 H new ATOM 0 HA MET A 13 -3.807 14.155 4.896 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.422 13.798 7.558 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.345 15.347 6.742 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.504 15.855 7.209 1.00 1.48 H new ATOM 0 HG3 MET A 13 -5.071 14.231 6.875 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.928 12.948 10.229 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.640 13.662 8.762 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.417 12.377 8.623 1.00 3.12 H new ATOM 222 N ARG A 14 -0.775 12.957 4.834 1.00 0.58 N ATOM 223 CA ARG A 14 0.520 13.025 4.162 1.00 0.52 C ATOM 224 C ARG A 14 0.506 12.209 2.870 1.00 0.48 C ATOM 225 O ARG A 14 -0.307 11.296 2.711 1.00 0.48 O ATOM 226 CB ARG A 14 1.627 12.509 5.086 1.00 0.51 C ATOM 227 CG ARG A 14 1.861 13.383 6.309 1.00 0.65 C ATOM 228 CD ARG A 14 2.918 12.788 7.229 1.00 1.57 C ATOM 229 NE ARG A 14 4.268 12.922 6.678 1.00 2.36 N ATOM 230 CZ ARG A 14 5.378 13.002 7.419 1.00 3.31 C ATOM 231 NH1 ARG A 14 5.314 12.957 8.748 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.560 13.125 6.824 1.00 4.38 N ATOM 0 H ARG A 14 -0.919 12.107 5.379 1.00 0.58 H new ATOM 0 HA ARG A 14 0.717 14.068 3.914 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.373 11.501 5.414 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.556 12.436 4.520 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.173 14.378 5.992 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.926 13.501 6.857 1.00 0.65 H new ATOM 0 HD2 ARG A 14 2.873 13.282 8.200 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.699 11.734 7.398 1.00 1.57 H new ATOM 0 HE ARG A 14 4.368 12.957 5.664 1.00 2.36 H new ATOM 0 HH11 ARG A 14 4.411 12.860 9.212 1.00 3.59 H new ATOM 0 HH12 ARG A 14 6.168 13.019 9.302 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.618 13.158 5.806 1.00 4.38 H new ATOM 0 HH22 ARG A 14 7.410 13.186 7.385 1.00 4.38 H new ATOM 246 N SER A 15 1.411 12.545 1.952 1.00 0.50 N ATOM 247 CA SER A 15 1.507 11.844 0.675 1.00 0.55 C ATOM 248 C SER A 15 2.526 10.705 0.747 1.00 0.51 C ATOM 249 O SER A 15 2.266 9.601 0.266 1.00 0.54 O ATOM 250 CB SER A 15 1.863 12.823 -0.442 1.00 0.66 C ATOM 251 OG SER A 15 2.888 12.321 -1.286 1.00 0.69 O ATOM 0 H SER A 15 2.088 13.299 2.070 1.00 0.50 H new ATOM 0 HA SER A 15 0.535 11.404 0.453 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.974 13.032 -1.037 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.184 13.769 -0.006 1.00 0.66 H new ATOM 0 HG SER A 15 3.084 12.976 -1.988 1.00 0.69 H new ATOM 257 N ASP A 16 3.685 10.980 1.353 1.00 0.49 N ATOM 258 CA ASP A 16 4.741 9.978 1.488 1.00 0.53 C ATOM 259 C ASP A 16 4.339 8.876 2.464 1.00 0.48 C ATOM 260 O ASP A 16 4.446 7.691 2.145 1.00 0.52 O ATOM 261 CB ASP A 16 6.044 10.629 1.951 1.00 0.59 C ATOM 262 CG ASP A 16 7.268 9.832 1.539 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.656 8.910 2.288 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.837 10.129 0.468 1.00 1.14 O ATOM 0 H ASP A 16 3.914 11.888 1.757 1.00 0.49 H new ATOM 0 HA ASP A 16 4.895 9.529 0.507 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.112 11.635 1.536 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.030 10.732 3.036 1.00 0.59 H new ATOM 269 N HIS A 17 3.875 9.272 3.651 1.00 0.44 N ATOM 270 CA HIS A 17 3.455 8.309 4.669 1.00 0.44 C ATOM 271 C HIS A 17 2.336 7.417 4.139 1.00 0.38 C ATOM 272 O HIS A 17 2.339 6.206 4.368 1.00 0.42 O ATOM 273 CB HIS A 17 2.990 9.028 5.935 1.00 0.48 C ATOM 274 CG HIS A 17 4.098 9.350 6.887 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.879 9.646 8.214 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.438 9.432 6.702 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.032 9.899 8.802 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.995 9.776 7.908 1.00 0.76 N ATOM 0 H HIS A 17 3.781 10.249 3.930 1.00 0.44 H new ATOM 0 HA HIS A 17 4.315 7.686 4.915 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.486 9.952 5.653 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.254 8.407 6.445 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.969 9.259 5.777 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.166 10.163 9.841 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.990 9.914 8.085 1.00 0.76 H new ATOM 287 N LEU A 18 1.390 8.021 3.417 1.00 0.35 N ATOM 288 CA LEU A 18 0.277 7.282 2.836 1.00 0.35 C ATOM 289 C LEU A 18 0.789 6.195 1.904 1.00 0.37 C ATOM 290 O LEU A 18 0.362 5.043 1.984 1.00 0.39 O ATOM 291 CB LEU A 18 -0.629 8.230 2.060 1.00 0.44 C ATOM 292 CG LEU A 18 -1.937 7.621 1.567 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.968 8.708 1.354 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.721 6.832 0.288 1.00 0.85 C ATOM 0 H LEU A 18 1.376 9.022 3.223 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.289 6.819 3.644 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.862 9.085 2.695 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.078 8.611 1.200 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.304 6.932 2.327 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.899 8.263 1.002 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.148 9.228 2.295 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.601 9.417 0.612 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.669 6.408 -0.043 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.330 7.493 -0.485 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.009 6.028 0.472 1.00 0.85 H new ATOM 306 N THR A 19 1.713 6.574 1.022 1.00 0.42 N ATOM 307 CA THR A 19 2.292 5.637 0.074 1.00 0.50 C ATOM 308 C THR A 19 2.999 4.499 0.810 1.00 0.55 C ATOM 309 O THR A 19 3.016 3.362 0.332 1.00 0.62 O ATOM 310 CB THR A 19 3.268 6.353 -0.864 1.00 0.59 C ATOM 311 OG1 THR A 19 2.646 7.468 -1.481 1.00 0.59 O ATOM 312 CG2 THR A 19 3.808 5.466 -1.965 1.00 0.73 C ATOM 0 H THR A 19 2.074 7.525 0.948 1.00 0.42 H new ATOM 0 HA THR A 19 1.486 5.214 -0.525 1.00 0.50 H new ATOM 0 HB THR A 19 4.098 6.662 -0.229 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.579 8.203 -0.836 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.492 6.039 -2.591 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.339 4.622 -1.525 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.982 5.098 -2.573 1.00 0.73 H new ATOM 320 N LEU A 20 3.564 4.807 1.986 1.00 0.54 N ATOM 321 CA LEU A 20 4.247 3.800 2.795 1.00 0.63 C ATOM 322 C LEU A 20 3.272 2.687 3.176 1.00 0.62 C ATOM 323 O LEU A 20 3.645 1.515 3.236 1.00 0.71 O ATOM 324 CB LEU A 20 4.847 4.442 4.052 1.00 0.64 C ATOM 325 CG LEU A 20 5.890 3.591 4.782 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.224 3.640 4.051 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.052 4.063 6.220 1.00 0.87 C ATOM 0 H LEU A 20 3.559 5.742 2.393 1.00 0.54 H new ATOM 0 HA LEU A 20 5.059 3.369 2.209 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.306 5.391 3.773 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.038 4.671 4.746 1.00 0.64 H new ATOM 0 HG LEU A 20 5.543 2.558 4.796 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.953 3.030 4.584 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.099 3.255 3.039 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.577 4.670 4.006 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.797 3.447 6.723 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.377 5.103 6.227 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.098 3.977 6.741 1.00 0.87 H new ATOM 339 N HIS A 21 2.015 3.070 3.414 1.00 0.53 N ATOM 340 CA HIS A 21 0.962 2.130 3.767 1.00 0.53 C ATOM 341 C HIS A 21 0.687 1.165 2.627 1.00 0.54 C ATOM 342 O HIS A 21 0.567 -0.036 2.833 1.00 0.60 O ATOM 343 CB HIS A 21 -0.328 2.906 4.111 1.00 0.47 C ATOM 344 CG HIS A 21 -1.477 2.702 3.153 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.200 3.728 2.592 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.037 1.557 2.681 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.158 3.186 1.830 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.100 1.873 1.848 1.00 0.47 N ATOM 0 H HIS A 21 1.705 4.040 3.366 1.00 0.53 H new ATOM 0 HA HIS A 21 1.291 1.554 4.632 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.653 2.614 5.110 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.093 3.970 4.150 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.036 4.725 2.732 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.706 0.557 2.918 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.886 3.755 1.271 1.00 0.88 H new ATOM 356 N ILE A 22 0.551 1.718 1.434 1.00 0.51 N ATOM 357 CA ILE A 22 0.236 0.930 0.243 1.00 0.54 C ATOM 358 C ILE A 22 1.313 -0.114 -0.085 1.00 0.63 C ATOM 359 O ILE A 22 1.125 -0.934 -0.984 1.00 0.70 O ATOM 360 CB ILE A 22 -0.029 1.839 -0.980 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.882 3.047 -0.576 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.744 1.064 -2.078 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.538 4.310 -1.319 1.00 0.51 C ATOM 0 H ILE A 22 0.654 2.718 1.259 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.677 0.383 0.476 1.00 0.54 H new ATOM 0 HB ILE A 22 0.934 2.187 -1.355 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.933 2.811 -0.746 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.764 3.222 0.493 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.922 1.720 -2.930 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.126 0.222 -2.391 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.697 0.694 -1.700 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.184 5.120 -0.979 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.503 4.572 -1.129 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.684 4.155 -2.388 1.00 0.51 H new ATOM 375 N LEU A 23 2.426 -0.110 0.657 1.00 0.65 N ATOM 376 CA LEU A 23 3.488 -1.087 0.437 1.00 0.75 C ATOM 377 C LEU A 23 2.985 -2.502 0.733 1.00 0.79 C ATOM 378 O LEU A 23 3.363 -3.452 0.045 1.00 0.86 O ATOM 379 CB LEU A 23 4.707 -0.773 1.308 1.00 0.84 C ATOM 380 CG LEU A 23 5.740 0.153 0.661 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.561 0.865 1.726 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.644 -0.633 -0.279 1.00 1.27 C ATOM 0 H LEU A 23 2.610 0.555 1.408 1.00 0.65 H new ATOM 0 HA LEU A 23 3.786 -1.030 -0.610 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.364 -0.318 2.237 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.196 -1.710 1.574 1.00 0.84 H new ATOM 0 HG LEU A 23 5.211 0.907 0.078 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.290 1.519 1.247 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.901 1.459 2.358 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.081 0.128 2.337 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.373 0.040 -0.731 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.166 -1.409 0.282 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.042 -1.094 -1.062 1.00 1.27 H new ATOM 394 N LEU A 24 2.123 -2.640 1.755 1.00 0.77 N ATOM 395 CA LEU A 24 1.576 -3.961 2.111 1.00 0.85 C ATOM 396 C LEU A 24 0.726 -4.540 0.977 1.00 0.79 C ATOM 397 O LEU A 24 0.617 -5.760 0.841 1.00 0.83 O ATOM 398 CB LEU A 24 0.750 -3.936 3.407 1.00 0.91 C ATOM 399 CG LEU A 24 0.079 -2.616 3.780 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.074 -2.300 2.835 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.405 -2.680 5.215 1.00 1.80 C ATOM 0 H LEU A 24 1.795 -1.870 2.339 1.00 0.77 H new ATOM 0 HA LEU A 24 2.441 -4.602 2.278 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.025 -4.699 3.329 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.403 -4.228 4.230 1.00 0.91 H new ATOM 0 HG LEU A 24 0.810 -1.813 3.685 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.533 -1.355 3.124 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.698 -2.223 1.815 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.817 -3.096 2.889 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.884 -1.737 5.480 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.123 -3.494 5.321 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.443 -2.855 5.877 1.00 1.80 H new