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 156:sc= -3.5! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -4.73! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.22! C(o=-17!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -177:sc= 0 (180deg=-0.0196) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00109 USER MOD Single : A 17 HIS : no HD1:sc= -0.0639 X(o=-0.064,f=0) USER MOD Single : A 19 THR OG1 : rot 78:sc= 0.66 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.526 9.320 -0.684 1.00 0.50 N ATOM 65 CA ALA A 4 -7.295 8.079 -0.698 1.00 0.42 C ATOM 66 C ALA A 4 -6.559 6.992 -1.480 1.00 0.41 C ATOM 67 O ALA A 4 -5.952 7.267 -2.518 1.00 0.55 O ATOM 68 CB ALA A 4 -8.676 8.320 -1.292 1.00 0.49 C ATOM 0 HA ALA A 4 -7.412 7.737 0.330 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.238 7.386 -1.296 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.206 9.060 -0.692 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.574 8.687 -2.313 1.00 0.49 H new ATOM 74 N CYS A 5 -6.613 5.758 -0.977 1.00 0.36 N ATOM 75 CA CYS A 5 -5.945 4.634 -1.632 1.00 0.37 C ATOM 76 C CYS A 5 -6.787 4.082 -2.782 1.00 0.45 C ATOM 77 O CYS A 5 -8.002 3.923 -2.653 1.00 0.50 O ATOM 78 CB CYS A 5 -5.659 3.517 -0.622 1.00 0.38 C ATOM 79 SG CYS A 5 -4.420 2.320 -1.171 1.00 0.40 S ATOM 0 H CYS A 5 -7.111 5.513 -0.121 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.003 5.003 -2.039 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.325 3.965 0.314 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.588 2.989 -0.408 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.877 1.751 -0.136 1.00 0.40 H new ATOM 85 N PRO A 6 -6.148 3.772 -3.927 1.00 0.49 N ATOM 86 CA PRO A 6 -6.842 3.221 -5.096 1.00 0.59 C ATOM 87 C PRO A 6 -7.230 1.751 -4.906 1.00 0.60 C ATOM 88 O PRO A 6 -8.092 1.234 -5.619 1.00 0.67 O ATOM 89 CB PRO A 6 -5.810 3.365 -6.215 1.00 0.63 C ATOM 90 CG PRO A 6 -4.492 3.304 -5.523 1.00 0.56 C ATOM 91 CD PRO A 6 -4.698 3.925 -4.166 1.00 0.48 C ATOM 0 HA PRO A 6 -7.782 3.735 -5.295 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -5.909 2.566 -6.950 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.934 4.307 -6.749 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.148 2.274 -5.431 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.732 3.844 -6.087 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.110 3.418 -3.400 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.399 4.973 -4.156 1.00 0.48 H new ATOM 99 N GLU A 7 -6.588 1.084 -3.940 1.00 0.56 N ATOM 100 CA GLU A 7 -6.858 -0.320 -3.653 1.00 0.62 C ATOM 101 C GLU A 7 -7.820 -0.465 -2.473 1.00 0.64 C ATOM 102 O GLU A 7 -8.778 -1.237 -2.536 1.00 0.74 O ATOM 103 CB GLU A 7 -5.550 -1.046 -3.339 1.00 0.64 C ATOM 104 CG GLU A 7 -4.905 -1.708 -4.547 1.00 1.05 C ATOM 105 CD GLU A 7 -3.531 -2.272 -4.235 1.00 1.65 C ATOM 106 OE1 GLU A 7 -2.556 -1.491 -4.235 1.00 2.44 O ATOM 107 OE2 GLU A 7 -3.432 -3.492 -3.989 1.00 1.92 O ATOM 0 H GLU A 7 -5.874 1.502 -3.343 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.323 -0.764 -4.534 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.846 -0.334 -2.908 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.741 -1.805 -2.580 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.550 -2.510 -4.906 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.821 -0.981 -5.354 1.00 1.05 H new ATOM 114 N CYS A 8 -7.548 0.274 -1.395 1.00 0.56 N ATOM 115 CA CYS A 8 -8.376 0.224 -0.191 1.00 0.60 C ATOM 116 C CYS A 8 -8.970 1.595 0.137 1.00 0.55 C ATOM 117 O CYS A 8 -8.624 2.598 -0.482 1.00 0.52 O ATOM 118 CB CYS A 8 -7.545 -0.279 0.987 1.00 0.62 C ATOM 119 SG CYS A 8 -6.320 0.909 1.579 1.00 0.51 S ATOM 0 H CYS A 8 -6.758 0.916 -1.333 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.202 -0.463 -0.377 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.215 -0.535 1.808 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.035 -1.196 0.694 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.535 1.248 0.600 1.00 0.51 H new ATOM 125 N PRO A 9 -9.885 1.644 1.117 1.00 0.60 N ATOM 126 CA PRO A 9 -10.541 2.879 1.533 1.00 0.60 C ATOM 127 C PRO A 9 -9.797 3.615 2.659 1.00 0.53 C ATOM 128 O PRO A 9 -10.420 4.108 3.601 1.00 0.61 O ATOM 129 CB PRO A 9 -11.896 2.365 2.021 1.00 0.71 C ATOM 130 CG PRO A 9 -11.616 1.003 2.576 1.00 0.74 C ATOM 131 CD PRO A 9 -10.368 0.490 1.891 1.00 0.69 C ATOM 0 HA PRO A 9 -10.591 3.615 0.731 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.317 3.022 2.782 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.618 2.318 1.205 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.471 1.049 3.655 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.457 0.333 2.396 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.625 0.156 2.615 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.588 -0.360 1.245 1.00 0.69 H new ATOM 139 N LYS A 10 -8.464 3.700 2.556 1.00 0.45 N ATOM 140 CA LYS A 10 -7.668 4.390 3.569 1.00 0.40 C ATOM 141 C LYS A 10 -7.484 5.861 3.207 1.00 0.36 C ATOM 142 O LYS A 10 -7.522 6.236 2.033 1.00 0.45 O ATOM 143 CB LYS A 10 -6.304 3.719 3.756 1.00 0.42 C ATOM 144 CG LYS A 10 -6.390 2.270 4.209 1.00 0.59 C ATOM 145 CD LYS A 10 -6.685 2.165 5.697 1.00 0.95 C ATOM 146 CE LYS A 10 -8.168 1.937 5.955 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.416 1.340 7.296 1.00 2.02 N ATOM 0 H LYS A 10 -7.922 3.303 1.788 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.212 4.327 4.511 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.755 3.764 2.815 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.728 4.285 4.488 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.170 1.758 3.646 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.451 1.762 3.987 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.109 1.345 6.127 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.363 3.078 6.199 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -8.700 2.885 5.877 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.573 1.280 5.185 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.438 1.201 7.431 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -7.930 0.423 7.363 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.053 1.978 8.033 1.00 2.02 H new ATOM 161 N ARG A 11 -7.293 6.684 4.232 1.00 0.35 N ATOM 162 CA ARG A 11 -7.112 8.124 4.062 1.00 0.36 C ATOM 163 C ARG A 11 -5.962 8.626 4.931 1.00 0.40 C ATOM 164 O ARG A 11 -5.865 8.271 6.107 1.00 0.48 O ATOM 165 CB ARG A 11 -8.399 8.875 4.423 1.00 0.44 C ATOM 166 CG ARG A 11 -9.671 8.038 4.325 1.00 0.53 C ATOM 167 CD ARG A 11 -10.168 7.935 2.891 1.00 1.11 C ATOM 168 NE ARG A 11 -11.286 6.997 2.764 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.531 6.264 1.674 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.736 6.342 0.609 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.577 5.445 1.650 1.00 2.89 N ATOM 0 H ARG A 11 -7.259 6.374 5.203 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.874 8.313 3.015 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.308 9.257 5.440 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.497 9.739 3.766 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.480 7.039 4.717 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -10.447 8.482 4.948 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.480 8.920 2.544 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.350 7.614 2.246 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.918 6.897 3.558 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.929 6.966 0.619 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.933 5.777 -0.217 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.190 5.377 2.462 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.767 4.884 0.819 1.00 2.89 H new ATOM 185 N PHE A 12 -5.081 9.439 4.343 1.00 0.44 N ATOM 186 CA PHE A 12 -3.926 9.968 5.070 1.00 0.53 C ATOM 187 C PHE A 12 -3.718 11.453 4.788 1.00 0.62 C ATOM 188 O PHE A 12 -3.981 11.928 3.680 1.00 0.66 O ATOM 189 CB PHE A 12 -2.659 9.199 4.689 1.00 0.56 C ATOM 190 CG PHE A 12 -2.782 7.701 4.790 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.707 7.015 4.021 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.961 6.978 5.642 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.813 5.647 4.094 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.068 5.601 5.722 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.996 4.937 4.944 1.00 0.47 C ATOM 0 H PHE A 12 -5.145 9.743 3.372 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.126 9.843 6.134 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.385 9.460 3.667 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.843 9.528 5.332 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.355 7.564 3.354 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.232 7.494 6.248 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.538 5.129 3.484 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.427 5.046 6.391 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.080 3.862 5.003 1.00 0.47 H new ATOM 205 N MET A 13 -3.224 12.174 5.794 1.00 0.69 N ATOM 206 CA MET A 13 -2.954 13.604 5.656 1.00 0.79 C ATOM 207 C MET A 13 -1.659 13.835 4.874 1.00 0.70 C ATOM 208 O MET A 13 -1.484 14.879 4.245 1.00 0.76 O ATOM 209 CB MET A 13 -2.855 14.269 7.033 1.00 0.91 C ATOM 210 CG MET A 13 -4.130 14.161 7.859 1.00 1.48 C ATOM 211 SD MET A 13 -3.807 13.741 9.583 1.00 1.96 S ATOM 212 CE MET A 13 -3.451 11.992 9.445 1.00 3.12 C ATOM 0 H MET A 13 -3.003 11.791 6.713 1.00 0.69 H new ATOM 0 HA MET A 13 -3.782 14.052 5.107 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.034 13.815 7.588 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.606 15.322 6.901 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.668 15.108 7.814 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.780 13.404 7.420 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.283 11.575 10.438 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.295 11.485 8.977 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.558 11.849 8.836 1.00 3.12 H new ATOM 222 N ARG A 14 -0.757 12.848 4.917 1.00 0.58 N ATOM 223 CA ARG A 14 0.519 12.933 4.212 1.00 0.52 C ATOM 224 C ARG A 14 0.460 12.154 2.899 1.00 0.48 C ATOM 225 O ARG A 14 -0.329 11.218 2.758 1.00 0.48 O ATOM 226 CB ARG A 14 1.652 12.385 5.089 1.00 0.51 C ATOM 227 CG ARG A 14 1.870 13.169 6.376 1.00 0.65 C ATOM 228 CD ARG A 14 0.945 12.693 7.489 1.00 1.57 C ATOM 229 NE ARG A 14 1.665 11.947 8.522 1.00 2.36 N ATOM 230 CZ ARG A 14 2.394 12.515 9.488 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.503 13.840 9.565 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.013 11.753 10.385 1.00 4.38 N ATOM 0 H ARG A 14 -0.891 11.980 5.435 1.00 0.58 H new ATOM 0 HA ARG A 14 0.716 13.982 3.991 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.434 11.347 5.340 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.577 12.386 4.513 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.907 13.064 6.695 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.700 14.229 6.190 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.451 13.553 7.941 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.163 12.062 7.065 1.00 1.57 H new ATOM 0 HE ARG A 14 1.607 10.929 8.504 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.028 14.431 8.883 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.062 14.264 10.306 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.931 10.738 10.335 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.570 12.184 11.123 1.00 4.38 H new ATOM 246 N SER A 15 1.303 12.543 1.946 1.00 0.50 N ATOM 247 CA SER A 15 1.352 11.877 0.646 1.00 0.55 C ATOM 248 C SER A 15 2.393 10.755 0.645 1.00 0.51 C ATOM 249 O SER A 15 2.129 9.654 0.163 1.00 0.54 O ATOM 250 CB SER A 15 1.639 12.892 -0.460 1.00 0.66 C ATOM 251 OG SER A 15 2.910 12.684 -1.059 1.00 0.69 O ATOM 0 H SER A 15 1.961 13.315 2.049 1.00 0.50 H new ATOM 0 HA SER A 15 0.379 11.426 0.453 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.864 12.825 -1.223 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.594 13.900 -0.047 1.00 0.66 H new ATOM 0 HG SER A 15 3.054 13.352 -1.762 1.00 0.69 H new ATOM 257 N ASP A 16 3.574 11.047 1.196 1.00 0.49 N ATOM 258 CA ASP A 16 4.661 10.067 1.266 1.00 0.53 C ATOM 259 C ASP A 16 4.322 8.941 2.240 1.00 0.48 C ATOM 260 O ASP A 16 4.471 7.762 1.909 1.00 0.52 O ATOM 261 CB ASP A 16 5.987 10.730 1.677 1.00 0.59 C ATOM 262 CG ASP A 16 5.805 11.906 2.624 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.744 11.680 3.849 1.00 1.14 O ATOM 264 OD2 ASP A 16 5.723 13.053 2.135 1.00 1.27 O ATOM 0 H ASP A 16 3.802 11.955 1.601 1.00 0.49 H new ATOM 0 HA ASP A 16 4.780 9.645 0.268 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.625 9.985 2.153 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.507 11.071 0.782 1.00 0.59 H new ATOM 269 N HIS A 17 3.866 9.308 3.439 1.00 0.44 N ATOM 270 CA HIS A 17 3.503 8.322 4.458 1.00 0.44 C ATOM 271 C HIS A 17 2.367 7.428 3.972 1.00 0.38 C ATOM 272 O HIS A 17 2.372 6.221 4.218 1.00 0.42 O ATOM 273 CB HIS A 17 3.103 9.018 5.760 1.00 0.48 C ATOM 274 CG HIS A 17 4.265 9.521 6.554 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.177 9.835 7.891 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.545 9.775 6.191 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.350 10.264 8.316 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.198 10.236 7.306 1.00 0.76 N ATOM 0 H HIS A 17 3.740 10.278 3.728 1.00 0.44 H new ATOM 0 HA HIS A 17 4.376 7.697 4.646 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.444 9.855 5.527 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.530 8.322 6.372 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.972 9.640 5.208 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.578 10.584 9.322 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.179 10.512 7.347 1.00 0.76 H new ATOM 287 N LEU A 18 1.402 8.023 3.268 1.00 0.35 N ATOM 288 CA LEU A 18 0.273 7.274 2.733 1.00 0.35 C ATOM 289 C LEU A 18 0.757 6.174 1.802 1.00 0.37 C ATOM 290 O LEU A 18 0.308 5.031 1.893 1.00 0.39 O ATOM 291 CB LEU A 18 -0.668 8.204 1.976 1.00 0.44 C ATOM 292 CG LEU A 18 -1.997 7.583 1.556 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.046 8.664 1.400 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.846 6.800 0.265 1.00 0.85 C ATOM 0 H LEU A 18 1.383 9.021 3.057 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.263 6.823 3.568 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.873 9.074 2.600 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.156 8.565 1.084 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.316 6.889 2.334 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.992 8.213 1.100 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.177 9.184 2.349 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.725 9.375 0.638 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.807 6.367 -0.013 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.506 7.467 -0.527 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.117 6.003 0.406 1.00 0.85 H new ATOM 306 N THR A 19 1.681 6.526 0.907 1.00 0.42 N ATOM 307 CA THR A 19 2.227 5.562 -0.034 1.00 0.50 C ATOM 308 C THR A 19 2.959 4.446 0.710 1.00 0.55 C ATOM 309 O THR A 19 2.945 3.292 0.276 1.00 0.62 O ATOM 310 CB THR A 19 3.166 6.243 -1.036 1.00 0.59 C ATOM 311 OG1 THR A 19 2.553 7.387 -1.605 1.00 0.59 O ATOM 312 CG2 THR A 19 3.586 5.337 -2.175 1.00 0.73 C ATOM 0 H THR A 19 2.062 7.468 0.818 1.00 0.42 H new ATOM 0 HA THR A 19 1.398 5.125 -0.591 1.00 0.50 H new ATOM 0 HB THR A 19 4.051 6.514 -0.460 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.589 8.129 -0.966 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.249 5.881 -2.847 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.108 4.468 -1.775 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.703 5.009 -2.724 1.00 0.73 H new ATOM 320 N LEU A 20 3.576 4.792 1.849 1.00 0.54 N ATOM 321 CA LEU A 20 4.282 3.808 2.668 1.00 0.63 C ATOM 322 C LEU A 20 3.322 2.696 3.085 1.00 0.62 C ATOM 323 O LEU A 20 3.707 1.530 3.180 1.00 0.71 O ATOM 324 CB LEU A 20 4.891 4.478 3.905 1.00 0.64 C ATOM 325 CG LEU A 20 5.961 3.656 4.631 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.252 3.628 3.826 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.210 4.219 6.022 1.00 0.87 C ATOM 0 H LEU A 20 3.598 5.742 2.219 1.00 0.54 H new ATOM 0 HA LEU A 20 5.091 3.375 2.079 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.329 5.430 3.605 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.089 4.703 4.608 1.00 0.64 H new ATOM 0 HG LEU A 20 5.600 2.633 4.733 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.000 3.040 4.358 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.063 3.179 2.851 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.619 4.645 3.692 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.973 3.624 6.524 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.550 5.251 5.941 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.286 4.186 6.599 1.00 0.87 H new ATOM 339 N HIS A 21 2.060 3.071 3.311 1.00 0.53 N ATOM 340 CA HIS A 21 1.020 2.128 3.689 1.00 0.53 C ATOM 341 C HIS A 21 0.752 1.141 2.567 1.00 0.54 C ATOM 342 O HIS A 21 0.655 -0.056 2.789 1.00 0.60 O ATOM 343 CB HIS A 21 -0.277 2.894 4.028 1.00 0.47 C ATOM 344 CG HIS A 21 -1.445 2.621 3.111 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.227 3.605 2.555 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.971 1.446 2.677 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.187 3.009 1.835 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.072 1.701 1.876 1.00 0.47 N ATOM 0 H HIS A 21 1.737 4.036 3.236 1.00 0.53 H new ATOM 0 HA HIS A 21 1.358 1.573 4.564 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.571 2.645 5.048 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.064 3.963 4.010 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.099 4.610 2.670 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.590 0.465 2.919 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.957 3.536 1.291 1.00 0.88 H new ATOM 356 N ILE A 22 0.596 1.675 1.366 1.00 0.51 N ATOM 357 CA ILE A 22 0.285 0.863 0.192 1.00 0.54 C ATOM 358 C ILE A 22 1.392 -0.146 -0.149 1.00 0.63 C ATOM 359 O ILE A 22 1.224 -0.969 -1.050 1.00 0.70 O ATOM 360 CB ILE A 22 -0.043 1.747 -1.035 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.917 2.935 -0.619 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.766 0.937 -2.100 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.613 4.206 -1.367 1.00 0.51 C ATOM 0 H ILE A 22 0.680 2.673 1.174 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.602 0.285 0.452 1.00 0.54 H new ATOM 0 HB ILE A 22 0.896 2.117 -1.445 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.964 2.675 -0.774 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.787 3.113 0.449 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.988 1.576 -2.955 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.133 0.110 -2.420 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.696 0.544 -1.689 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.272 5.001 -1.017 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.424 4.492 -1.192 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.771 4.047 -2.434 1.00 0.51 H new ATOM 375 N LEU A 23 2.507 -0.116 0.590 1.00 0.65 N ATOM 376 CA LEU A 23 3.589 -1.065 0.362 1.00 0.75 C ATOM 377 C LEU A 23 3.134 -2.482 0.723 1.00 0.79 C ATOM 378 O LEU A 23 3.525 -3.448 0.064 1.00 0.86 O ATOM 379 CB LEU A 23 4.830 -0.689 1.178 1.00 0.84 C ATOM 380 CG LEU A 23 6.055 -0.293 0.351 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.933 1.145 -0.131 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.329 -0.482 1.163 1.00 1.27 C ATOM 0 H LEU A 23 2.678 0.551 1.343 1.00 0.65 H new ATOM 0 HA LEU A 23 3.852 -1.032 -0.695 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.574 0.139 1.839 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.097 -1.533 1.814 1.00 0.84 H new ATOM 0 HG LEU A 23 6.106 -0.942 -0.523 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.813 1.408 -0.717 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.041 1.247 -0.750 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.857 1.811 0.728 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.191 -0.196 0.560 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.287 0.142 2.056 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.422 -1.528 1.456 1.00 1.27 H new ATOM 394 N LEU A 24 2.296 -2.602 1.766 1.00 0.77 N ATOM 395 CA LEU A 24 1.788 -3.915 2.187 1.00 0.85 C ATOM 396 C LEU A 24 0.840 -4.510 1.143 1.00 0.79 C ATOM 397 O LEU A 24 0.709 -5.730 1.049 1.00 0.83 O ATOM 398 CB LEU A 24 1.081 -3.873 3.551 1.00 0.91 C ATOM 399 CG LEU A 24 0.395 -2.565 3.940 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.864 -2.332 3.111 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.064 -2.589 5.421 1.00 1.80 C ATOM 0 H LEU A 24 1.961 -1.817 2.325 1.00 0.77 H new ATOM 0 HA LEU A 24 2.667 -4.552 2.284 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.333 -4.665 3.569 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.816 -4.111 4.320 1.00 0.91 H new ATOM 0 HG LEU A 24 1.077 -1.739 3.736 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.329 -1.393 3.412 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.600 -2.284 2.054 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.564 -3.152 3.274 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.426 -1.656 5.700 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.603 -3.425 5.631 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.982 -2.703 5.997 1.00 1.80 H new