USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 213 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 Single : A 48 THR OG1 : rot 180:sc= -0.27 USER MOD Single : A 50 MET CE :methyl 155:sc= -0.101 (180deg=-0.847) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -7.530 5.563 -21.908 1.00 1.00 N ATOM 97 CA ILE A 46 -7.645 6.161 -23.232 1.00 1.00 C ATOM 98 C ILE A 46 -6.599 5.592 -24.185 1.00 1.00 C ATOM 99 O ILE A 46 -6.656 5.821 -25.393 1.00 1.00 O ATOM 100 CB ILE A 46 -7.491 7.693 -23.174 1.00 1.00 C ATOM 101 CG1 ILE A 46 -8.534 8.296 -22.230 1.00 1.00 C ATOM 102 CG2 ILE A 46 -7.620 8.291 -24.566 1.00 1.00 C ATOM 103 CD1 ILE A 46 -8.259 9.739 -21.869 1.00 1.00 C ATOM 0 HA ILE A 46 -8.641 5.918 -23.602 1.00 1.00 H new ATOM 0 HB ILE A 46 -6.499 7.930 -22.789 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -9.517 8.227 -22.696 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -8.572 7.702 -21.317 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -7.509 9.374 -24.509 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -6.844 7.880 -25.212 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -8.600 8.048 -24.977 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -9.038 10.101 -21.198 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -7.291 9.812 -21.374 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -8.250 10.345 -22.775 1.00 1.00 H new ATOM 115 N ALA A 47 -5.646 4.849 -23.633 1.00 1.00 N ATOM 116 CA ALA A 47 -4.591 4.241 -24.434 1.00 1.00 C ATOM 117 C ALA A 47 -4.843 2.751 -24.634 1.00 1.00 C ATOM 118 O ALA A 47 -4.141 2.089 -25.400 1.00 1.00 O ATOM 119 CB ALA A 47 -3.235 4.467 -23.781 1.00 1.00 C ATOM 0 H ALA A 47 -5.583 4.653 -22.634 1.00 1.00 H new ATOM 0 HA ALA A 47 -4.593 4.717 -25.414 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -2.457 4.007 -24.390 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -3.046 5.537 -23.697 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -3.230 4.018 -22.788 1.00 1.00 H new ATOM 125 N THR A 48 -5.848 2.227 -23.940 1.00 1.00 N ATOM 126 CA THR A 48 -6.192 0.814 -24.041 1.00 1.00 C ATOM 127 C THR A 48 -6.639 0.456 -25.453 1.00 1.00 C ATOM 128 O THR A 48 -6.082 -0.443 -26.082 1.00 1.00 O ATOM 129 CB THR A 48 -7.308 0.435 -23.049 1.00 1.00 C ATOM 130 OG1 THR A 48 -8.491 1.191 -23.331 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.867 0.689 -21.615 1.00 1.00 C ATOM 0 H THR A 48 -6.438 2.760 -23.302 1.00 1.00 H new ATOM 0 HA THR A 48 -5.291 0.251 -23.795 1.00 1.00 H new ATOM 0 HB THR A 48 -7.521 -0.628 -23.164 1.00 1.00 H new ATOM 0 HG1 THR A 48 -9.196 0.943 -22.697 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.671 0.414 -20.933 1.00 1.00 H new ATOM 0 HG22 THR A 48 -5.983 0.090 -21.395 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.630 1.745 -21.489 1.00 1.00 H new ATOM 139 N GLY A 49 -7.650 1.165 -25.947 1.00 1.00 N ATOM 140 CA GLY A 49 -8.155 0.906 -27.283 1.00 1.00 C ATOM 141 C GLY A 49 -7.050 0.846 -28.319 1.00 1.00 C ATOM 142 O GLY A 49 -7.056 -0.019 -29.193 1.00 1.00 O ATOM 0 H GLY A 49 -8.128 1.914 -25.446 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -8.702 -0.037 -27.285 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -8.864 1.687 -27.558 1.00 1.00 H new ATOM 146 N MET A 50 -6.099 1.770 -28.222 1.00 1.00 N ATOM 147 CA MET A 50 -4.983 1.818 -29.159 1.00 1.00 C ATOM 148 C MET A 50 -4.149 0.544 -29.078 1.00 1.00 C ATOM 149 O MET A 50 -3.808 -0.053 -30.099 1.00 1.00 O ATOM 150 CB MET A 50 -4.102 3.036 -28.874 1.00 1.00 C ATOM 151 CG MET A 50 -4.618 4.320 -29.504 1.00 1.00 C ATOM 152 SD MET A 50 -4.056 4.534 -31.204 1.00 1.00 S ATOM 153 CE MET A 50 -5.503 3.989 -32.109 1.00 1.00 C ATOM 0 H MET A 50 -6.079 2.495 -27.505 1.00 1.00 H new ATOM 0 HA MET A 50 -5.391 1.901 -30.166 1.00 1.00 H new ATOM 0 HB2 MET A 50 -4.026 3.175 -27.796 1.00 1.00 H new ATOM 0 HB3 MET A 50 -3.095 2.840 -29.242 1.00 1.00 H new ATOM 0 HG2 MET A 50 -5.708 4.318 -29.483 1.00 1.00 H new ATOM 0 HG3 MET A 50 -4.289 5.171 -28.907 1.00 1.00 H new ATOM 0 HE1 MET A 50 -5.510 4.451 -33.096 1.00 1.00 H new ATOM 0 HE2 MET A 50 -5.478 2.905 -32.217 1.00 1.00 H new ATOM 0 HE3 MET A 50 -6.402 4.279 -31.566 1.00 1.00 H new ATOM 163 N VAL A 51 -3.824 0.131 -27.857 1.00 1.00 N ATOM 164 CA VAL A 51 -3.033 -1.075 -27.642 1.00 1.00 C ATOM 165 C VAL A 51 -3.686 -2.285 -28.300 1.00 1.00 C ATOM 166 O VAL A 51 -3.085 -2.946 -29.146 1.00 1.00 O ATOM 167 CB VAL A 51 -2.841 -1.361 -26.141 1.00 1.00 C ATOM 168 CG1 VAL A 51 -1.899 -2.538 -25.938 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.323 -0.123 -25.425 1.00 1.00 C ATOM 0 H VAL A 51 -4.097 0.614 -27.001 1.00 1.00 H new ATOM 0 HA VAL A 51 -2.058 -0.899 -28.098 1.00 1.00 H new ATOM 0 HB VAL A 51 -3.808 -1.623 -25.712 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -1.775 -2.725 -24.871 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -2.316 -3.424 -26.416 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -0.930 -2.309 -26.381 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.193 -0.343 -24.365 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.365 0.172 -25.854 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -3.039 0.691 -25.541 1.00 1.00 H new ATOM 179 N GLY A 52 -4.924 -2.570 -27.905 1.00 1.00 N ATOM 180 CA GLY A 52 -5.639 -3.701 -28.466 1.00 1.00 C ATOM 181 C GLY A 52 -5.607 -3.714 -29.982 1.00 1.00 C ATOM 182 O GLY A 52 -5.395 -4.759 -30.596 1.00 1.00 O ATOM 0 H GLY A 52 -5.444 -2.038 -27.207 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.203 -4.626 -28.089 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.675 -3.676 -28.128 1.00 1.00 H new ATOM 186 N ALA A 53 -5.819 -2.549 -30.586 1.00 1.00 N ATOM 187 CA ALA A 53 -5.812 -2.430 -32.039 1.00 1.00 C ATOM 188 C ALA A 53 -4.399 -2.571 -32.594 1.00 1.00 C ATOM 189 O ALA A 53 -4.200 -3.115 -33.682 1.00 1.00 O ATOM 190 CB ALA A 53 -6.418 -1.100 -32.462 1.00 1.00 C ATOM 0 H ALA A 53 -5.998 -1.675 -30.092 1.00 1.00 H new ATOM 0 HA ALA A 53 -6.417 -3.239 -32.449 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -6.406 -1.024 -33.549 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -7.446 -1.039 -32.105 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -5.836 -0.283 -32.035 1.00 1.00 H new ATOM 196 N LEU A 54 -3.421 -2.078 -31.843 1.00 1.00 N ATOM 197 CA LEU A 54 -2.026 -2.148 -32.261 1.00 1.00 C ATOM 198 C LEU A 54 -1.593 -3.595 -32.476 1.00 1.00 C ATOM 199 O LEU A 54 -1.002 -3.932 -33.503 1.00 1.00 O ATOM 200 CB LEU A 54 -1.126 -1.485 -31.217 1.00 1.00 C ATOM 201 CG LEU A 54 -0.864 0.009 -31.409 1.00 1.00 C ATOM 202 CD1 LEU A 54 -0.436 0.649 -30.097 1.00 1.00 C ATOM 203 CD2 LEU A 54 0.192 0.232 -32.483 1.00 1.00 C ATOM 0 H LEU A 54 -3.569 -1.625 -30.941 1.00 1.00 H new ATOM 0 HA LEU A 54 -1.929 -1.615 -33.207 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -1.574 -1.632 -30.234 1.00 1.00 H new ATOM 0 HB3 LEU A 54 -0.167 -2.004 -31.211 1.00 1.00 H new ATOM 0 HG LEU A 54 -1.790 0.482 -31.735 1.00 1.00 H new ATOM 0 HD11 LEU A 54 -0.254 1.712 -30.253 1.00 1.00 H new ATOM 0 HD12 LEU A 54 -1.225 0.521 -29.355 1.00 1.00 H new ATOM 0 HD13 LEU A 54 0.478 0.173 -29.741 1.00 1.00 H new ATOM 0 HD21 LEU A 54 0.366 1.301 -32.606 1.00 1.00 H new ATOM 0 HD22 LEU A 54 1.121 -0.255 -32.186 1.00 1.00 H new ATOM 0 HD23 LEU A 54 -0.154 -0.190 -33.426 1.00 1.00 H new ATOM 215 N LEU A 55 -1.893 -4.448 -31.503 1.00 1.00 N ATOM 216 CA LEU A 55 -1.536 -5.860 -31.585 1.00 1.00 C ATOM 217 C LEU A 55 -2.340 -6.562 -32.674 1.00 1.00 C ATOM 218 O LEU A 55 -1.784 -7.279 -33.507 1.00 1.00 O ATOM 219 CB LEU A 55 -1.773 -6.545 -30.238 1.00 1.00 C ATOM 220 CG LEU A 55 -1.414 -5.728 -28.997 1.00 1.00 C ATOM 221 CD1 LEU A 55 -1.398 -6.613 -27.761 1.00 1.00 C ATOM 222 CD2 LEU A 55 -0.068 -5.041 -29.181 1.00 1.00 C ATOM 0 H LEU A 55 -2.383 -4.186 -30.647 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.478 -5.928 -31.839 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -2.825 -6.822 -30.174 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -1.198 -7.471 -30.218 1.00 1.00 H new ATOM 0 HG LEU A 55 -2.175 -4.960 -28.859 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -1.140 -6.014 -26.888 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -2.383 -7.057 -27.619 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -0.659 -7.404 -27.889 1.00 1.00 H new ATOM 0 HD21 LEU A 55 0.171 -4.464 -28.288 1.00 1.00 H new ATOM 0 HD22 LEU A 55 0.704 -5.792 -29.345 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.115 -4.374 -30.042 1.00 1.00 H new ATOM 234 N LEU A 56 -3.651 -6.350 -32.664 1.00 1.00 N ATOM 235 CA LEU A 56 -4.533 -6.960 -33.653 1.00 1.00 C ATOM 236 C LEU A 56 -4.018 -6.714 -35.068 1.00 1.00 C ATOM 237 O LEU A 56 -3.745 -7.656 -35.813 1.00 1.00 O ATOM 238 CB LEU A 56 -5.952 -6.407 -33.511 1.00 1.00 C ATOM 239 CG LEU A 56 -7.085 -7.361 -33.891 1.00 1.00 C ATOM 240 CD1 LEU A 56 -7.316 -8.381 -32.787 1.00 1.00 C ATOM 241 CD2 LEU A 56 -8.362 -6.585 -34.177 1.00 1.00 C ATOM 0 H LEU A 56 -4.127 -5.760 -31.982 1.00 1.00 H new ATOM 0 HA LEU A 56 -4.549 -8.035 -33.474 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.097 -6.096 -32.477 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -6.035 -5.512 -34.128 1.00 1.00 H new ATOM 0 HG LEU A 56 -6.797 -7.894 -34.797 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.126 -9.052 -33.075 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -6.405 -8.959 -32.629 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -7.583 -7.865 -31.865 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -9.158 -7.280 -34.446 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.654 -6.025 -33.289 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -8.190 -5.893 -35.002 1.00 1.00 H new ATOM 253 N LEU A 57 -3.886 -5.443 -35.431 1.00 1.00 N ATOM 254 CA LEU A 57 -3.402 -5.072 -36.756 1.00 1.00 C ATOM 255 C LEU A 57 -2.051 -5.720 -37.043 1.00 1.00 C ATOM 256 O LEU A 57 -1.821 -6.244 -38.134 1.00 1.00 O ATOM 257 CB LEU A 57 -3.285 -3.551 -36.870 1.00 1.00 C ATOM 258 CG LEU A 57 -4.597 -2.770 -36.794 1.00 1.00 C ATOM 259 CD1 LEU A 57 -4.348 -1.285 -37.011 1.00 1.00 C ATOM 260 CD2 LEU A 57 -5.594 -3.300 -37.814 1.00 1.00 C ATOM 0 H LEU A 57 -4.107 -4.652 -34.826 1.00 1.00 H new ATOM 0 HA LEU A 57 -4.121 -5.431 -37.492 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -2.628 -3.197 -36.076 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -2.798 -3.314 -37.816 1.00 1.00 H new ATOM 0 HG LEU A 57 -5.020 -2.905 -35.799 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -5.293 -0.745 -36.953 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -3.671 -0.913 -36.242 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -3.901 -1.131 -37.993 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -6.522 -2.732 -37.745 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -5.179 -3.196 -38.816 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -5.797 -4.352 -37.612 1.00 1.00 H new ATOM 272 N LEU A 58 -1.162 -5.683 -36.057 1.00 1.00 N ATOM 273 CA LEU A 58 0.166 -6.271 -36.202 1.00 1.00 C ATOM 274 C LEU A 58 0.070 -7.734 -36.621 1.00 1.00 C ATOM 275 O LEU A 58 0.713 -8.159 -37.581 1.00 1.00 O ATOM 276 CB LEU A 58 0.943 -6.154 -34.890 1.00 1.00 C ATOM 277 CG LEU A 58 1.781 -4.887 -34.716 1.00 1.00 C ATOM 278 CD1 LEU A 58 2.355 -4.815 -33.310 1.00 1.00 C ATOM 279 CD2 LEU A 58 2.895 -4.839 -35.752 1.00 1.00 C ATOM 0 H LEU A 58 -1.336 -5.252 -35.149 1.00 1.00 H new ATOM 0 HA LEU A 58 0.696 -5.723 -36.981 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.234 -6.212 -34.065 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.603 -7.017 -34.804 1.00 1.00 H new ATOM 0 HG LEU A 58 1.134 -4.023 -34.866 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.948 -3.907 -33.205 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.541 -4.803 -32.585 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.988 -5.684 -33.130 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.482 -3.931 -35.614 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.540 -5.709 -35.633 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.462 -4.842 -36.752 1.00 1.00 H new ATOM 291 N VAL A 59 -0.737 -8.501 -35.895 1.00 1.00 N ATOM 292 CA VAL A 59 -0.920 -9.917 -36.193 1.00 1.00 C ATOM 293 C VAL A 59 -1.615 -10.110 -37.536 1.00 1.00 C ATOM 294 O VAL A 59 -1.175 -10.906 -38.366 1.00 1.00 O ATOM 295 CB VAL A 59 -1.740 -10.620 -35.096 1.00 1.00 C ATOM 296 CG1 VAL A 59 -1.742 -12.126 -35.313 1.00 1.00 C ATOM 297 CG2 VAL A 59 -1.196 -10.272 -33.719 1.00 1.00 C ATOM 0 H VAL A 59 -1.275 -8.166 -35.096 1.00 1.00 H new ATOM 0 HA VAL A 59 0.074 -10.363 -36.234 1.00 1.00 H new ATOM 0 HB VAL A 59 -2.770 -10.267 -35.154 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -2.326 -12.606 -34.528 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -2.183 -12.353 -36.284 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -0.718 -12.499 -35.283 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -1.788 -10.778 -32.956 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -0.157 -10.595 -33.646 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -1.253 -9.194 -33.567 1.00 1.00 H new ATOM 307 N VAL A 60 -2.705 -9.378 -37.743 1.00 1.00 N ATOM 308 CA VAL A 60 -3.461 -9.467 -38.986 1.00 1.00 C ATOM 309 C VAL A 60 -2.564 -9.221 -40.194 1.00 1.00 C ATOM 310 O VAL A 60 -2.464 -10.062 -41.087 1.00 1.00 O ATOM 311 CB VAL A 60 -4.624 -8.457 -39.010 1.00 1.00 C ATOM 312 CG1 VAL A 60 -5.380 -8.543 -40.327 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.558 -8.693 -37.833 1.00 1.00 C ATOM 0 H VAL A 60 -3.084 -8.717 -37.065 1.00 1.00 H new ATOM 0 HA VAL A 60 -3.866 -10.478 -39.038 1.00 1.00 H new ATOM 0 HB VAL A 60 -4.211 -7.452 -38.921 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -6.198 -7.822 -40.325 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -4.702 -8.320 -41.151 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -5.783 -9.548 -40.450 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -6.374 -7.971 -37.865 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -5.965 -9.703 -37.888 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -5.006 -8.575 -36.901 1.00 1.00 H new ATOM 323 N ALA A 61 -1.913 -8.062 -40.215 1.00 1.00 N ATOM 324 CA ALA A 61 -1.022 -7.706 -41.312 1.00 1.00 C ATOM 325 C ALA A 61 0.134 -8.695 -41.423 1.00 1.00 C ATOM 326 O ALA A 61 0.613 -8.984 -42.520 1.00 1.00 O ATOM 327 CB ALA A 61 -0.492 -6.292 -41.124 1.00 1.00 C ATOM 0 H ALA A 61 -1.986 -7.354 -39.484 1.00 1.00 H new ATOM 0 HA ALA A 61 -1.593 -7.748 -42.239 1.00 1.00 H new ATOM 0 HB1 ALA A 61 0.172 -6.039 -41.951 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -1.326 -5.591 -41.101 1.00 1.00 H new ATOM 0 HB3 ALA A 61 0.058 -6.232 -40.185 1.00 1.00 H new ATOM 333 N LEU A 62 0.577 -9.211 -40.282 1.00 1.00 N ATOM 334 CA LEU A 62 1.678 -10.167 -40.251 1.00 1.00 C ATOM 335 C LEU A 62 1.288 -11.469 -40.943 1.00 1.00 C ATOM 336 O LEU A 62 1.904 -11.869 -41.930 1.00 1.00 O ATOM 337 CB LEU A 62 2.095 -10.448 -38.807 1.00 1.00 C ATOM 338 CG LEU A 62 3.176 -9.534 -38.230 1.00 1.00 C ATOM 339 CD1 LEU A 62 3.292 -9.727 -36.726 1.00 1.00 C ATOM 340 CD2 LEU A 62 4.513 -9.794 -38.908 1.00 1.00 C ATOM 0 H LEU A 62 0.191 -8.983 -39.366 1.00 1.00 H new ATOM 0 HA LEU A 62 2.521 -9.731 -40.787 1.00 1.00 H new ATOM 0 HB2 LEU A 62 1.211 -10.376 -38.174 1.00 1.00 H new ATOM 0 HB3 LEU A 62 2.447 -11.478 -38.746 1.00 1.00 H new ATOM 0 HG LEU A 62 2.890 -8.500 -38.422 1.00 1.00 H new ATOM 0 HD11 LEU A 62 4.066 -9.068 -36.333 1.00 1.00 H new ATOM 0 HD12 LEU A 62 2.339 -9.488 -36.254 1.00 1.00 H new ATOM 0 HD13 LEU A 62 3.554 -10.763 -36.511 1.00 1.00 H new ATOM 0 HD21 LEU A 62 5.270 -9.134 -38.484 1.00 1.00 H new ATOM 0 HD22 LEU A 62 4.806 -10.832 -38.749 1.00 1.00 H new ATOM 0 HD23 LEU A 62 4.422 -9.602 -39.977 1.00 1.00 H new ATOM 352 N GLY A 63 0.258 -12.127 -40.418 1.00 1.00 N ATOM 353 CA GLY A 63 -0.199 -13.375 -41.000 1.00 1.00 C ATOM 354 C GLY A 63 -0.438 -13.266 -42.493 1.00 1.00 C ATOM 355 O GLY A 63 -0.003 -14.124 -43.262 1.00 1.00 O ATOM 0 H GLY A 63 -0.267 -11.818 -39.600 1.00 1.00 H new ATOM 0 HA2 GLY A 63 0.540 -14.153 -40.809 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -1.122 -13.685 -40.509 1.00 1.00 H new ATOM 359 N ILE A 64 -1.132 -12.210 -42.904 1.00 1.00 N ATOM 360 CA ILE A 64 -1.428 -11.994 -44.314 1.00 1.00 C ATOM 361 C ILE A 64 -0.160 -11.685 -45.102 1.00 1.00 C ATOM 362 O ILE A 64 0.069 -12.244 -46.174 1.00 1.00 O ATOM 363 CB ILE A 64 -2.432 -10.842 -44.508 1.00 1.00 C ATOM 364 CG1 ILE A 64 -3.720 -11.122 -43.731 1.00 1.00 C ATOM 365 CG2 ILE A 64 -2.732 -10.643 -45.986 1.00 1.00 C ATOM 366 CD1 ILE A 64 -4.673 -9.948 -43.696 1.00 1.00 C ATOM 0 H ILE A 64 -1.499 -11.491 -42.281 1.00 1.00 H new ATOM 0 HA ILE A 64 -1.869 -12.918 -44.688 1.00 1.00 H new ATOM 0 HB ILE A 64 -1.988 -9.925 -44.121 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -4.226 -11.977 -44.179 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.464 -11.402 -42.709 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -3.443 -9.826 -46.106 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -1.810 -10.403 -46.515 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -3.158 -11.558 -46.397 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -5.563 -10.219 -43.129 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -4.185 -9.097 -43.221 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -4.959 -9.681 -44.713 1.00 1.00 H new ATOM 378 N GLY A 65 0.664 -10.792 -44.561 1.00 1.00 N ATOM 379 CA GLY A 65 1.901 -10.427 -45.225 1.00 1.00 C ATOM 380 C GLY A 65 2.813 -11.617 -45.448 1.00 1.00 C ATOM 381 O GLY A 65 3.376 -11.783 -46.531 1.00 1.00 O ATOM 0 H GLY A 65 0.496 -10.315 -43.675 1.00 1.00 H new ATOM 0 HA2 GLY A 65 1.672 -9.964 -46.185 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.423 -9.680 -44.628 1.00 1.00 H new ATOM 385 N LEU A 66 2.962 -12.447 -44.421 1.00 1.00 N ATOM 386 CA LEU A 66 3.815 -13.627 -44.508 1.00 1.00 C ATOM 387 C LEU A 66 3.208 -14.669 -45.443 1.00 1.00 C ATOM 388 O LEU A 66 3.926 -15.440 -46.080 1.00 1.00 O ATOM 389 CB LEU A 66 4.025 -14.232 -43.119 1.00 1.00 C ATOM 390 CG LEU A 66 4.649 -13.309 -42.072 1.00 1.00 C ATOM 391 CD1 LEU A 66 4.470 -13.886 -40.677 1.00 1.00 C ATOM 392 CD2 LEU A 66 6.124 -13.082 -42.373 1.00 1.00 C ATOM 0 H LEU A 66 2.503 -12.324 -43.518 1.00 1.00 H new ATOM 0 HA LEU A 66 4.779 -13.320 -44.913 1.00 1.00 H new ATOM 0 HB2 LEU A 66 3.060 -14.574 -42.744 1.00 1.00 H new ATOM 0 HB3 LEU A 66 4.658 -15.113 -43.221 1.00 1.00 H new ATOM 0 HG LEU A 66 4.138 -12.347 -42.113 1.00 1.00 H new ATOM 0 HD11 LEU A 66 4.920 -13.215 -39.945 1.00 1.00 H new ATOM 0 HD12 LEU A 66 3.407 -13.996 -40.462 1.00 1.00 H new ATOM 0 HD13 LEU A 66 4.954 -14.861 -40.622 1.00 1.00 H new ATOM 0 HD21 LEU A 66 6.552 -12.423 -41.618 1.00 1.00 H new ATOM 0 HD22 LEU A 66 6.649 -14.037 -42.361 1.00 1.00 H new ATOM 0 HD23 LEU A 66 6.228 -12.623 -43.356 1.00 1.00 H new ATOM 404 N PHE A 67 1.882 -14.684 -45.522 1.00 1.00 N ATOM 405 CA PHE A 67 1.178 -15.631 -46.380 1.00 1.00 C ATOM 406 C PHE A 67 1.287 -15.221 -47.846 1.00 1.00 C ATOM 407 O PHE A 67 1.484 -16.061 -48.723 1.00 1.00 O ATOM 408 CB PHE A 67 -0.294 -15.724 -45.973 1.00 1.00 C ATOM 409 CG PHE A 67 -0.968 -16.981 -46.443 1.00 1.00 C ATOM 410 CD1 PHE A 67 -0.700 -18.196 -45.833 1.00 1.00 C ATOM 411 CD2 PHE A 67 -1.869 -16.949 -47.495 1.00 1.00 C ATOM 412 CE1 PHE A 67 -1.318 -19.355 -46.264 1.00 1.00 C ATOM 413 CE2 PHE A 67 -2.490 -18.104 -47.931 1.00 1.00 C ATOM 414 CZ PHE A 67 -2.215 -19.308 -47.313 1.00 1.00 C ATOM 0 H PHE A 67 1.273 -14.052 -45.003 1.00 1.00 H new ATOM 0 HA PHE A 67 1.644 -16.609 -46.258 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -0.367 -15.667 -44.887 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -0.829 -14.863 -46.374 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -0.000 -18.238 -45.011 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -2.089 -16.010 -47.980 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -1.100 -20.296 -45.781 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -3.189 -18.065 -48.753 1.00 1.00 H new ATOM 0 HZ PHE A 67 -2.701 -20.212 -47.650 1.00 1.00 H new ATOM 424 N MET A 68 1.156 -13.923 -48.102 1.00 1.00 N ATOM 425 CA MET A 68 1.239 -13.401 -49.461 1.00 1.00 C ATOM 426 C MET A 68 2.663 -13.505 -49.997 1.00 1.00 C ATOM 427 O MET A 68 2.907 -13.285 -51.184 1.00 1.00 O ATOM 428 CB MET A 68 0.772 -11.945 -49.501 1.00 1.00 C ATOM 429 CG MET A 68 -0.645 -11.747 -48.986 1.00 1.00 C ATOM 430 SD MET A 68 -1.887 -11.947 -50.278 1.00 1.00 S ATOM 431 CE MET A 68 -3.058 -13.026 -49.458 1.00 1.00 C ATOM 0 H MET A 68 0.992 -13.214 -47.387 1.00 1.00 H new ATOM 0 HA MET A 68 0.586 -14.002 -50.094 1.00 1.00 H new ATOM 0 HB2 MET A 68 1.454 -11.337 -48.907 1.00 1.00 H new ATOM 0 HB3 MET A 68 0.831 -11.581 -50.527 1.00 1.00 H new ATOM 0 HG2 MET A 68 -0.840 -12.461 -48.186 1.00 1.00 H new ATOM 0 HG3 MET A 68 -0.734 -10.751 -48.553 1.00 1.00 H new ATOM 0 HE1 MET A 68 -3.887 -13.242 -50.132 1.00 1.00 H new ATOM 0 HE2 MET A 68 -2.563 -13.957 -49.182 1.00 1.00 H new ATOM 0 HE3 MET A 68 -3.437 -12.537 -48.561 1.00 1.00 H new ATOM 441 N ARG A 69 3.600 -13.839 -49.116 1.00 1.00 N ATOM 442 CA ARG A 69 5.000 -13.968 -49.500 1.00 1.00 C ATOM 443 C ARG A 69 5.148 -14.869 -50.723 1.00 1.00 C ATOM 444 O ARG A 69 6.081 -14.715 -51.511 1.00 1.00 O ATOM 445 CB ARG A 69 5.821 -14.529 -48.338 1.00 1.00 C ATOM 446 CG ARG A 69 6.100 -13.512 -47.243 1.00 1.00 C ATOM 447 CD ARG A 69 6.921 -14.118 -46.116 1.00 1.00 C ATOM 448 NE ARG A 69 7.696 -13.109 -45.399 1.00 1.00 N ATOM 449 CZ ARG A 69 8.761 -13.390 -44.656 1.00 1.00 C ATOM 450 NH1 ARG A 69 9.175 -14.644 -44.533 1.00 1.00 N ATOM 451 NH2 ARG A 69 9.414 -12.416 -44.035 1.00 1.00 N ATOM 0 H ARG A 69 3.415 -14.025 -48.130 1.00 1.00 H new ATOM 0 HA ARG A 69 5.373 -12.976 -49.754 1.00 1.00 H new ATOM 0 HB2 ARG A 69 5.291 -15.379 -47.907 1.00 1.00 H new ATOM 0 HB3 ARG A 69 6.769 -14.906 -48.722 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.632 -12.659 -47.664 1.00 1.00 H new ATOM 0 HG3 ARG A 69 5.157 -13.135 -46.846 1.00 1.00 H new ATOM 0 HD2 ARG A 69 6.257 -14.629 -45.418 1.00 1.00 H new ATOM 0 HD3 ARG A 69 7.596 -14.871 -46.523 1.00 1.00 H new ATOM 0 HE ARG A 69 7.403 -12.135 -45.473 1.00 1.00 H new ATOM 0 HH11 ARG A 69 8.676 -15.395 -45.009 1.00 1.00 H new ATOM 0 HH12 ARG A 69 9.993 -14.857 -43.962 1.00 1.00 H new ATOM 0 HH21 ARG A 69 9.098 -11.450 -44.128 1.00 1.00 H new ATOM 0 HH22 ARG A 69 10.231 -12.633 -43.465 1.00 1.00 H new ATOM 465 N ARG A 70 4.221 -15.810 -50.873 1.00 1.00 N ATOM 466 CA ARG A 70 4.250 -16.738 -51.998 1.00 1.00 C ATOM 467 C ARG A 70 4.046 -15.998 -53.317 1.00 1.00 C ATOM 468 O ARG A 70 4.678 -16.319 -54.323 1.00 1.00 O ATOM 469 CB ARG A 70 3.171 -17.809 -51.829 1.00 1.00 C ATOM 470 CG ARG A 70 3.166 -18.458 -50.455 1.00 1.00 C ATOM 471 CD ARG A 70 2.398 -19.770 -50.461 1.00 1.00 C ATOM 472 NE ARG A 70 0.982 -19.575 -50.759 1.00 1.00 N ATOM 473 CZ ARG A 70 0.085 -20.555 -50.743 1.00 1.00 C ATOM 474 NH1 ARG A 70 0.456 -21.792 -50.446 1.00 1.00 N ATOM 475 NH2 ARG A 70 -1.185 -20.297 -51.026 1.00 1.00 N ATOM 0 H ARG A 70 3.441 -15.950 -50.230 1.00 1.00 H new ATOM 0 HA ARG A 70 5.229 -17.218 -52.018 1.00 1.00 H new ATOM 0 HB2 ARG A 70 2.195 -17.361 -52.013 1.00 1.00 H new ATOM 0 HB3 ARG A 70 3.315 -18.581 -52.585 1.00 1.00 H new ATOM 0 HG2 ARG A 70 4.192 -18.637 -50.132 1.00 1.00 H new ATOM 0 HG3 ARG A 70 2.719 -17.777 -49.731 1.00 1.00 H new ATOM 0 HD2 ARG A 70 2.835 -20.442 -51.200 1.00 1.00 H new ATOM 0 HD3 ARG A 70 2.501 -20.254 -49.490 1.00 1.00 H new ATOM 0 HE ARG A 70 0.664 -18.634 -50.992 1.00 1.00 H new ATOM 0 HH11 ARG A 70 1.432 -21.993 -50.229 1.00 1.00 H new ATOM 0 HH12 ARG A 70 -0.235 -22.543 -50.434 1.00 1.00 H new ATOM 0 HH21 ARG A 70 -1.473 -19.346 -51.256 1.00 1.00 H new ATOM 0 HH22 ARG A 70 -1.873 -21.050 -51.014 1.00 1.00 H new