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 153:sc= -2.85! USER MOD Set 1.2: A 8 CYS SG : rot -59:sc= -4.35! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.9! C(o=-16!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.116) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0444 USER MOD Single : A 17 HIS : no HD1:sc= -0.0222 X(o=-0.022,f=0) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.95 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.517 9.293 -0.701 1.00 0.50 N ATOM 65 CA ALA A 4 -7.277 8.047 -0.627 1.00 0.42 C ATOM 66 C ALA A 4 -6.634 6.961 -1.490 1.00 0.41 C ATOM 67 O ALA A 4 -6.183 7.231 -2.605 1.00 0.55 O ATOM 68 CB ALA A 4 -8.719 8.282 -1.057 1.00 0.49 C ATOM 0 HA ALA A 4 -7.270 7.705 0.408 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.274 7.346 -0.997 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.179 9.019 -0.399 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.737 8.650 -2.083 1.00 0.49 H new ATOM 74 N CYS A 5 -6.595 5.733 -0.969 1.00 0.36 N ATOM 75 CA CYS A 5 -6.004 4.609 -1.696 1.00 0.37 C ATOM 76 C CYS A 5 -6.934 4.113 -2.801 1.00 0.45 C ATOM 77 O CYS A 5 -8.144 3.992 -2.598 1.00 0.50 O ATOM 78 CB CYS A 5 -5.686 3.455 -0.742 1.00 0.38 C ATOM 79 SG CYS A 5 -4.393 2.339 -1.339 1.00 0.40 S ATOM 0 H CYS A 5 -6.965 5.493 -0.049 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.080 4.965 -2.151 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.380 3.867 0.220 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.596 2.880 -0.568 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.802 1.778 -0.326 1.00 0.40 H new ATOM 85 N PRO A 6 -6.377 3.806 -3.989 1.00 0.49 N ATOM 86 CA PRO A 6 -7.160 3.307 -5.124 1.00 0.59 C ATOM 87 C PRO A 6 -7.568 1.839 -4.954 1.00 0.60 C ATOM 88 O PRO A 6 -8.481 1.362 -5.629 1.00 0.67 O ATOM 89 CB PRO A 6 -6.197 3.460 -6.302 1.00 0.63 C ATOM 90 CG PRO A 6 -4.842 3.331 -5.700 1.00 0.56 C ATOM 91 CD PRO A 6 -4.940 3.913 -4.314 1.00 0.48 C ATOM 0 HA PRO A 6 -8.099 3.848 -5.244 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.370 2.693 -7.057 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.322 4.425 -6.793 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.531 2.287 -5.663 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.100 3.864 -6.294 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.327 3.359 -3.603 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.600 4.948 -4.290 1.00 0.48 H new ATOM 99 N GLU A 7 -6.882 1.130 -4.050 1.00 0.56 N ATOM 100 CA GLU A 7 -7.163 -0.276 -3.794 1.00 0.62 C ATOM 101 C GLU A 7 -8.024 -0.450 -2.543 1.00 0.64 C ATOM 102 O GLU A 7 -9.022 -1.171 -2.568 1.00 0.74 O ATOM 103 CB GLU A 7 -5.848 -1.041 -3.635 1.00 0.64 C ATOM 104 CG GLU A 7 -5.309 -1.609 -4.938 1.00 1.05 C ATOM 105 CD GLU A 7 -4.796 -0.531 -5.876 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.599 -0.184 -5.783 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.591 -0.032 -6.700 1.00 2.44 O ATOM 0 H GLU A 7 -6.126 1.515 -3.484 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.719 -0.675 -4.642 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.101 -0.375 -3.203 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.996 -1.857 -2.927 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.503 -2.309 -4.719 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.096 -2.175 -5.437 1.00 1.05 H new ATOM 114 N CYS A 8 -7.628 0.208 -1.450 1.00 0.56 N ATOM 115 CA CYS A 8 -8.360 0.118 -0.189 1.00 0.60 C ATOM 116 C CYS A 8 -8.989 1.459 0.188 1.00 0.55 C ATOM 117 O CYS A 8 -8.727 2.482 -0.445 1.00 0.52 O ATOM 118 CB CYS A 8 -7.425 -0.353 0.924 1.00 0.62 C ATOM 119 SG CYS A 8 -6.204 0.877 1.429 1.00 0.51 S ATOM 0 H CYS A 8 -6.804 0.808 -1.416 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.165 -0.606 -0.317 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.022 -0.634 1.791 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.904 -1.251 0.591 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.473 1.208 0.406 1.00 0.51 H new ATOM 125 N PRO A 9 -9.841 1.463 1.228 1.00 0.60 N ATOM 126 CA PRO A 9 -10.524 2.665 1.698 1.00 0.60 C ATOM 127 C PRO A 9 -9.741 3.429 2.775 1.00 0.53 C ATOM 128 O PRO A 9 -10.330 3.943 3.729 1.00 0.61 O ATOM 129 CB PRO A 9 -11.816 2.087 2.273 1.00 0.71 C ATOM 130 CG PRO A 9 -11.433 0.742 2.804 1.00 0.74 C ATOM 131 CD PRO A 9 -10.221 0.284 2.024 1.00 0.69 C ATOM 0 HA PRO A 9 -10.662 3.402 0.907 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.217 2.724 3.062 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.587 2.004 1.507 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.207 0.798 3.869 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.254 0.035 2.690 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.414 -0.026 2.687 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.456 -0.569 1.387 1.00 0.69 H new ATOM 139 N LYS A 10 -8.415 3.516 2.618 1.00 0.45 N ATOM 140 CA LYS A 10 -7.581 4.231 3.581 1.00 0.40 C ATOM 141 C LYS A 10 -7.494 5.714 3.227 1.00 0.36 C ATOM 142 O LYS A 10 -7.724 6.110 2.083 1.00 0.45 O ATOM 143 CB LYS A 10 -6.174 3.620 3.655 1.00 0.42 C ATOM 144 CG LYS A 10 -6.158 2.172 4.120 1.00 0.59 C ATOM 145 CD LYS A 10 -6.307 2.064 5.631 1.00 0.95 C ATOM 146 CE LYS A 10 -7.741 1.748 6.033 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.126 0.350 5.685 1.00 2.02 N ATOM 0 H LYS A 10 -7.903 3.103 1.839 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.049 4.134 4.561 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.709 3.681 2.671 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.564 4.217 4.333 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.966 1.625 3.635 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.224 1.701 3.812 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.643 1.286 6.008 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.996 3.000 6.095 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.858 1.899 7.106 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.418 2.444 5.537 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.979 0.082 6.217 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.320 0.287 4.665 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.348 -0.296 5.930 1.00 2.02 H new ATOM 161 N ARG A 11 -7.165 6.527 4.226 1.00 0.35 N ATOM 162 CA ARG A 11 -7.048 7.975 4.047 1.00 0.36 C ATOM 163 C ARG A 11 -5.935 8.533 4.932 1.00 0.40 C ATOM 164 O ARG A 11 -5.851 8.204 6.117 1.00 0.48 O ATOM 165 CB ARG A 11 -8.380 8.662 4.367 1.00 0.44 C ATOM 166 CG ARG A 11 -8.827 8.500 5.813 1.00 0.53 C ATOM 167 CD ARG A 11 -10.342 8.535 5.941 1.00 1.11 C ATOM 168 NE ARG A 11 -10.772 9.045 7.244 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.049 9.206 7.600 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.030 8.899 6.755 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.346 9.676 8.807 1.00 2.89 N ATOM 0 H ARG A 11 -6.973 6.207 5.175 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.796 8.176 3.006 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.293 9.725 4.141 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.152 8.259 3.711 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.450 7.556 6.207 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.392 9.294 6.419 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.758 9.161 5.152 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.741 7.531 5.795 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.052 9.293 7.922 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.809 8.538 5.827 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.003 9.025 7.035 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.599 9.913 9.460 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.321 9.800 9.080 1.00 2.89 H new ATOM 185 N PHE A 12 -5.065 9.358 4.345 1.00 0.44 N ATOM 186 CA PHE A 12 -3.942 9.931 5.086 1.00 0.53 C ATOM 187 C PHE A 12 -3.756 11.410 4.769 1.00 0.62 C ATOM 188 O PHE A 12 -3.990 11.851 3.641 1.00 0.66 O ATOM 189 CB PHE A 12 -2.648 9.177 4.765 1.00 0.56 C ATOM 190 CG PHE A 12 -2.768 7.675 4.809 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.647 7.012 3.969 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.992 6.925 5.679 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.751 5.643 3.990 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.096 5.546 5.708 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.979 4.906 4.859 1.00 0.47 C ATOM 0 H PHE A 12 -5.116 9.642 3.367 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.170 9.832 6.147 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.308 9.472 3.772 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.878 9.487 5.471 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.261 7.581 3.286 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.299 7.423 6.341 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.439 5.144 3.324 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.489 4.971 6.392 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.063 3.829 4.877 1.00 0.47 H new ATOM 205 N MET A 13 -3.311 12.165 5.772 1.00 0.69 N ATOM 206 CA MET A 13 -3.063 13.595 5.611 1.00 0.79 C ATOM 207 C MET A 13 -1.723 13.836 4.908 1.00 0.70 C ATOM 208 O MET A 13 -1.511 14.892 4.309 1.00 0.76 O ATOM 209 CB MET A 13 -3.076 14.295 6.973 1.00 0.91 C ATOM 210 CG MET A 13 -4.458 14.370 7.605 1.00 1.48 C ATOM 211 SD MET A 13 -4.441 15.175 9.218 1.00 1.96 S ATOM 212 CE MET A 13 -6.006 14.620 9.890 1.00 3.12 C ATOM 0 H MET A 13 -3.115 11.808 6.707 1.00 0.69 H new ATOM 0 HA MET A 13 -3.858 14.012 4.993 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.404 13.767 7.650 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.683 15.305 6.857 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.129 14.913 6.939 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.860 13.362 7.710 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.141 15.036 10.888 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.818 14.954 9.245 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.012 13.531 9.946 1.00 3.12 H new ATOM 222 N ARG A 14 -0.825 12.845 4.979 1.00 0.58 N ATOM 223 CA ARG A 14 0.488 12.939 4.347 1.00 0.52 C ATOM 224 C ARG A 14 0.497 12.188 3.016 1.00 0.48 C ATOM 225 O ARG A 14 -0.315 11.289 2.795 1.00 0.48 O ATOM 226 CB ARG A 14 1.570 12.367 5.272 1.00 0.51 C ATOM 227 CG ARG A 14 1.757 13.153 6.561 1.00 0.65 C ATOM 228 CD ARG A 14 0.811 12.677 7.655 1.00 1.57 C ATOM 229 NE ARG A 14 1.502 11.898 8.684 1.00 2.36 N ATOM 230 CZ ARG A 14 2.241 12.431 9.662 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.394 13.751 9.754 1.00 3.59 N ATOM 232 NH2 ARG A 14 2.829 11.639 10.553 1.00 4.38 N ATOM 0 H ARG A 14 -0.989 11.967 5.471 1.00 0.58 H new ATOM 0 HA ARG A 14 0.701 13.992 4.160 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.315 11.337 5.520 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.517 12.340 4.734 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.787 13.052 6.902 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.587 14.212 6.369 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.329 13.539 8.117 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.022 12.070 7.211 1.00 1.57 H new ATOM 0 HE ARG A 14 1.414 10.882 8.653 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.945 14.365 9.074 1.00 3.59 H new ATOM 0 HH12 ARG A 14 2.960 14.148 10.504 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.716 10.627 10.489 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.394 12.043 11.300 1.00 4.38 H new ATOM 246 N SER A 15 1.421 12.566 2.133 1.00 0.50 N ATOM 247 CA SER A 15 1.537 11.930 0.823 1.00 0.55 C ATOM 248 C SER A 15 2.552 10.786 0.843 1.00 0.51 C ATOM 249 O SER A 15 2.298 9.714 0.293 1.00 0.54 O ATOM 250 CB SER A 15 1.907 12.965 -0.239 1.00 0.66 C ATOM 251 OG SER A 15 3.269 12.865 -0.629 1.00 0.69 O ATOM 0 H SER A 15 2.099 13.309 2.302 1.00 0.50 H new ATOM 0 HA SER A 15 0.567 11.502 0.571 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.269 12.832 -1.113 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.713 13.966 0.147 1.00 0.66 H new ATOM 0 HG SER A 15 3.465 13.542 -1.310 1.00 0.69 H new ATOM 257 N ASP A 16 3.703 11.024 1.476 1.00 0.49 N ATOM 258 CA ASP A 16 4.758 10.020 1.564 1.00 0.53 C ATOM 259 C ASP A 16 4.358 8.876 2.492 1.00 0.48 C ATOM 260 O ASP A 16 4.489 7.706 2.132 1.00 0.52 O ATOM 261 CB ASP A 16 6.052 10.661 2.045 1.00 0.59 C ATOM 262 CG ASP A 16 6.471 11.845 1.192 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.141 11.627 0.160 1.00 1.14 O ATOM 264 OD2 ASP A 16 6.126 12.990 1.554 1.00 1.27 O ATOM 0 H ASP A 16 3.926 11.907 1.935 1.00 0.49 H new ATOM 0 HA ASP A 16 4.914 9.605 0.568 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.929 10.988 3.078 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.847 9.915 2.039 1.00 0.59 H new ATOM 269 N HIS A 17 3.863 9.222 3.683 1.00 0.44 N ATOM 270 CA HIS A 17 3.433 8.218 4.657 1.00 0.44 C ATOM 271 C HIS A 17 2.314 7.357 4.081 1.00 0.38 C ATOM 272 O HIS A 17 2.312 6.137 4.253 1.00 0.42 O ATOM 273 CB HIS A 17 2.957 8.887 5.947 1.00 0.48 C ATOM 274 CG HIS A 17 4.060 9.219 6.900 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.840 9.474 8.234 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.394 9.350 6.708 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.988 9.751 8.822 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.948 9.681 7.919 1.00 0.76 N ATOM 0 H HIS A 17 3.751 10.187 3.995 1.00 0.44 H new ATOM 0 HA HIS A 17 4.288 7.582 4.884 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.421 9.802 5.694 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.246 8.228 6.445 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.923 9.219 5.776 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.120 9.994 9.866 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.939 9.846 8.093 1.00 0.76 H new ATOM 287 N LEU A 18 1.372 7.998 3.387 1.00 0.35 N ATOM 288 CA LEU A 18 0.260 7.288 2.772 1.00 0.35 C ATOM 289 C LEU A 18 0.774 6.254 1.785 1.00 0.37 C ATOM 290 O LEU A 18 0.366 5.092 1.823 1.00 0.39 O ATOM 291 CB LEU A 18 -0.657 8.268 2.054 1.00 0.44 C ATOM 292 CG LEU A 18 -1.962 7.674 1.539 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.010 8.759 1.405 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.750 6.970 0.211 1.00 0.85 C ATOM 0 H LEU A 18 1.361 9.007 3.239 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.301 6.782 3.557 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.892 9.087 2.734 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.115 8.699 1.212 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.312 6.934 2.259 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.939 8.324 1.036 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.185 9.218 2.378 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.661 9.517 0.704 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.696 6.554 -0.136 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.376 7.683 -0.523 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.025 6.166 0.337 1.00 0.85 H new ATOM 306 N THR A 19 1.680 6.682 0.904 1.00 0.42 N ATOM 307 CA THR A 19 2.253 5.783 -0.083 1.00 0.50 C ATOM 308 C THR A 19 2.996 4.644 0.614 1.00 0.55 C ATOM 309 O THR A 19 3.013 3.513 0.123 1.00 0.62 O ATOM 310 CB THR A 19 3.192 6.538 -1.032 1.00 0.59 C ATOM 311 OG1 THR A 19 2.526 7.636 -1.629 1.00 0.59 O ATOM 312 CG2 THR A 19 3.739 5.674 -2.151 1.00 0.73 C ATOM 0 H THR A 19 2.027 7.640 0.858 1.00 0.42 H new ATOM 0 HA THR A 19 1.442 5.362 -0.678 1.00 0.50 H new ATOM 0 HB THR A 19 4.023 6.868 -0.409 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.425 8.355 -0.970 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.395 6.271 -2.784 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.302 4.843 -1.727 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.914 5.286 -2.748 1.00 0.73 H new ATOM 320 N LEU A 20 3.580 4.945 1.782 1.00 0.54 N ATOM 321 CA LEU A 20 4.289 3.943 2.570 1.00 0.63 C ATOM 322 C LEU A 20 3.336 2.798 2.907 1.00 0.62 C ATOM 323 O LEU A 20 3.697 1.624 2.823 1.00 0.71 O ATOM 324 CB LEU A 20 4.840 4.578 3.855 1.00 0.64 C ATOM 325 CG LEU A 20 6.100 3.928 4.436 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.930 2.422 4.570 1.00 0.84 C ATOM 327 CD2 LEU A 20 7.315 4.256 3.579 1.00 0.87 C ATOM 0 H LEU A 20 3.572 5.877 2.197 1.00 0.54 H new ATOM 0 HA LEU A 20 5.127 3.552 1.993 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.055 5.628 3.655 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.058 4.552 4.614 1.00 0.64 H new ATOM 0 HG LEU A 20 6.259 4.337 5.434 1.00 0.72 H new ATOM 0 HD11 LEU A 20 6.840 1.989 4.985 1.00 0.84 H new ATOM 0 HD12 LEU A 20 5.091 2.208 5.233 1.00 0.84 H new ATOM 0 HD13 LEU A 20 5.737 1.989 3.589 1.00 0.84 H new ATOM 0 HD21 LEU A 20 8.200 3.786 4.007 1.00 0.87 H new ATOM 0 HD22 LEU A 20 7.159 3.881 2.567 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.457 5.336 3.548 1.00 0.87 H new ATOM 339 N HIS A 21 2.104 3.163 3.266 1.00 0.53 N ATOM 340 CA HIS A 21 1.062 2.199 3.594 1.00 0.53 C ATOM 341 C HIS A 21 0.831 1.228 2.446 1.00 0.54 C ATOM 342 O HIS A 21 0.736 0.025 2.647 1.00 0.60 O ATOM 343 CB HIS A 21 -0.253 2.945 3.910 1.00 0.47 C ATOM 344 CG HIS A 21 -1.393 2.666 2.962 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.179 3.645 2.401 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.887 1.488 2.497 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.107 3.044 1.648 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.972 1.737 1.672 1.00 0.47 N ATOM 0 H HIS A 21 1.804 4.135 3.336 1.00 0.53 H new ATOM 0 HA HIS A 21 1.386 1.630 4.465 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.568 2.681 4.920 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.054 4.017 3.908 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.073 4.651 2.535 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.495 0.510 2.734 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.870 3.567 1.091 1.00 0.88 H new ATOM 356 N ILE A 22 0.697 1.779 1.250 1.00 0.51 N ATOM 357 CA ILE A 22 0.417 0.985 0.054 1.00 0.54 C ATOM 358 C ILE A 22 1.536 -0.017 -0.281 1.00 0.63 C ATOM 359 O ILE A 22 1.404 -0.803 -1.221 1.00 0.70 O ATOM 360 CB ILE A 22 0.107 1.890 -1.164 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.795 3.058 -0.743 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.578 1.092 -2.264 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.511 4.343 -1.474 1.00 0.51 C ATOM 0 H ILE A 22 0.778 2.781 1.077 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.471 0.396 0.284 1.00 0.54 H new ATOM 0 HB ILE A 22 1.050 2.281 -1.545 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.835 2.779 -0.910 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.678 3.227 0.327 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.788 1.745 -3.111 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.075 0.280 -2.585 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.513 0.678 -1.885 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.189 5.120 -1.121 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.519 4.648 -1.287 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.657 4.193 -2.544 1.00 0.51 H new ATOM 375 N LEU A 23 2.618 -0.023 0.507 1.00 0.65 N ATOM 376 CA LEU A 23 3.709 -0.967 0.293 1.00 0.75 C ATOM 377 C LEU A 23 3.274 -2.384 0.682 1.00 0.79 C ATOM 378 O LEU A 23 3.702 -3.359 0.062 1.00 0.86 O ATOM 379 CB LEU A 23 4.943 -0.558 1.096 1.00 0.84 C ATOM 380 CG LEU A 23 6.282 -0.743 0.377 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.446 0.294 -0.727 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.434 -0.655 1.369 1.00 1.27 C ATOM 0 H LEU A 23 2.756 0.613 1.292 1.00 0.65 H new ATOM 0 HA LEU A 23 3.966 -0.956 -0.766 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.842 0.490 1.377 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.963 -1.136 2.020 1.00 0.84 H new ATOM 0 HG LEU A 23 6.294 -1.733 -0.080 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.404 0.146 -1.226 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.639 0.185 -1.451 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.413 1.294 -0.295 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.379 -0.789 0.842 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.423 0.321 1.853 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.325 -1.435 2.123 1.00 1.27 H new ATOM 394 N LEU A 24 2.412 -2.491 1.707 1.00 0.77 N ATOM 395 CA LEU A 24 1.920 -3.799 2.159 1.00 0.85 C ATOM 396 C LEU A 24 0.926 -4.407 1.163 1.00 0.79 C ATOM 397 O LEU A 24 0.720 -5.622 1.158 1.00 0.83 O ATOM 398 CB LEU A 24 1.273 -3.736 3.553 1.00 0.91 C ATOM 399 CG LEU A 24 0.590 -2.426 3.947 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.714 -2.231 3.178 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.339 -2.415 5.443 1.00 1.80 C ATOM 0 H LEU A 24 2.046 -1.696 2.232 1.00 0.77 H new ATOM 0 HA LEU A 24 2.800 -4.440 2.220 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.535 -4.535 3.619 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.044 -3.951 4.293 1.00 0.91 H new ATOM 0 HG LEU A 24 1.248 -1.597 3.689 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.177 -1.291 3.479 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.505 -2.206 2.108 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.392 -3.056 3.396 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.148 -1.481 5.723 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.304 -3.254 5.710 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.288 -2.502 5.972 1.00 1.80 H new