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= -0.38 USER MOD Single : A 50 MET CE :methyl -159:sc= -1.78! (180deg=-2.65!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -6.449 4.799 -19.019 1.00 1.00 N ATOM 97 CA ILE A 46 -6.105 5.601 -20.186 1.00 1.00 C ATOM 98 C ILE A 46 -5.055 4.902 -21.043 1.00 1.00 C ATOM 99 O ILE A 46 -4.819 5.285 -22.189 1.00 1.00 O ATOM 100 CB ILE A 46 -5.579 6.990 -19.780 1.00 1.00 C ATOM 101 CG1 ILE A 46 -6.626 7.734 -18.949 1.00 1.00 C ATOM 102 CG2 ILE A 46 -5.203 7.796 -21.014 1.00 1.00 C ATOM 103 CD1 ILE A 46 -6.085 8.963 -18.254 1.00 1.00 C ATOM 0 HA ILE A 46 -7.020 5.724 -20.765 1.00 1.00 H new ATOM 0 HB ILE A 46 -4.685 6.859 -19.170 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -7.451 8.027 -19.598 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -7.034 7.054 -18.201 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -4.833 8.775 -20.710 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -4.426 7.271 -21.569 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -6.080 7.921 -21.649 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -6.883 9.439 -17.684 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -5.279 8.674 -17.579 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -5.703 9.663 -18.997 1.00 1.00 H new ATOM 115 N ALA A 47 -4.429 3.874 -20.481 1.00 1.00 N ATOM 116 CA ALA A 47 -3.406 3.119 -21.194 1.00 1.00 C ATOM 117 C ALA A 47 -3.980 1.833 -21.778 1.00 1.00 C ATOM 118 O ALA A 47 -3.354 1.186 -22.619 1.00 1.00 O ATOM 119 CB ALA A 47 -2.239 2.807 -20.269 1.00 1.00 C ATOM 0 H ALA A 47 -4.612 3.544 -19.533 1.00 1.00 H new ATOM 0 HA ALA A 47 -3.046 3.733 -22.020 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -1.483 2.243 -20.815 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -1.805 3.738 -19.905 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -2.592 2.216 -19.424 1.00 1.00 H new ATOM 125 N THR A 48 -5.176 1.465 -21.327 1.00 1.00 N ATOM 126 CA THR A 48 -5.834 0.256 -21.804 1.00 1.00 C ATOM 127 C THR A 48 -6.141 0.348 -23.294 1.00 1.00 C ATOM 128 O THR A 48 -5.730 -0.508 -24.077 1.00 1.00 O ATOM 129 CB THR A 48 -7.143 -0.011 -21.037 1.00 1.00 C ATOM 130 OG1 THR A 48 -8.078 1.046 -21.281 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.881 -0.129 -19.543 1.00 1.00 C ATOM 0 H THR A 48 -5.708 1.988 -20.632 1.00 1.00 H new ATOM 0 HA THR A 48 -5.144 -0.569 -21.629 1.00 1.00 H new ATOM 0 HB THR A 48 -7.560 -0.953 -21.392 1.00 1.00 H new ATOM 0 HG1 THR A 48 -8.908 0.868 -20.791 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.820 -0.317 -19.023 1.00 1.00 H new ATOM 0 HG22 THR A 48 -6.192 -0.953 -19.358 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.443 0.799 -19.176 1.00 1.00 H new ATOM 139 N GLY A 49 -6.867 1.393 -23.681 1.00 1.00 N ATOM 140 CA GLY A 49 -7.216 1.577 -25.077 1.00 1.00 C ATOM 141 C GLY A 49 -6.024 1.419 -25.999 1.00 1.00 C ATOM 142 O GLY A 49 -6.119 0.773 -27.043 1.00 1.00 O ATOM 0 H GLY A 49 -7.219 2.115 -23.052 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -7.984 0.855 -25.354 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -7.647 2.569 -25.213 1.00 1.00 H new ATOM 146 N MET A 50 -4.898 2.011 -25.615 1.00 1.00 N ATOM 147 CA MET A 50 -3.682 1.932 -26.416 1.00 1.00 C ATOM 148 C MET A 50 -3.217 0.485 -26.557 1.00 1.00 C ATOM 149 O MET A 50 -2.910 0.026 -27.657 1.00 1.00 O ATOM 150 CB MET A 50 -2.573 2.776 -25.784 1.00 1.00 C ATOM 151 CG MET A 50 -2.999 4.202 -25.472 1.00 1.00 C ATOM 152 SD MET A 50 -3.723 5.038 -26.895 1.00 1.00 S ATOM 153 CE MET A 50 -2.625 4.495 -28.202 1.00 1.00 C ATOM 0 H MET A 50 -4.802 2.550 -24.755 1.00 1.00 H new ATOM 0 HA MET A 50 -3.905 2.323 -27.409 1.00 1.00 H new ATOM 0 HB2 MET A 50 -2.241 2.295 -24.864 1.00 1.00 H new ATOM 0 HB3 MET A 50 -1.717 2.800 -26.458 1.00 1.00 H new ATOM 0 HG2 MET A 50 -3.721 4.191 -24.656 1.00 1.00 H new ATOM 0 HG3 MET A 50 -2.134 4.767 -25.125 1.00 1.00 H new ATOM 0 HE1 MET A 50 -2.691 5.185 -29.043 1.00 1.00 H new ATOM 0 HE2 MET A 50 -1.600 4.472 -27.831 1.00 1.00 H new ATOM 0 HE3 MET A 50 -2.914 3.496 -28.529 1.00 1.00 H new ATOM 163 N VAL A 51 -3.168 -0.228 -25.436 1.00 1.00 N ATOM 164 CA VAL A 51 -2.739 -1.621 -25.436 1.00 1.00 C ATOM 165 C VAL A 51 -3.551 -2.446 -26.428 1.00 1.00 C ATOM 166 O VAL A 51 -2.998 -3.057 -27.342 1.00 1.00 O ATOM 167 CB VAL A 51 -2.872 -2.248 -24.035 1.00 1.00 C ATOM 168 CG1 VAL A 51 -2.315 -3.664 -24.029 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.169 -1.386 -22.997 1.00 1.00 C ATOM 0 H VAL A 51 -3.420 0.136 -24.517 1.00 1.00 H new ATOM 0 HA VAL A 51 -1.690 -1.630 -25.733 1.00 1.00 H new ATOM 0 HB VAL A 51 -3.930 -2.298 -23.777 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -2.417 -4.091 -23.031 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -2.867 -4.275 -24.744 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -1.261 -3.642 -24.308 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.273 -1.844 -22.013 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.112 -1.303 -23.249 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -2.618 -0.393 -22.984 1.00 1.00 H new ATOM 179 N GLY A 52 -4.867 -2.460 -26.242 1.00 1.00 N ATOM 180 CA GLY A 52 -5.734 -3.212 -27.129 1.00 1.00 C ATOM 181 C GLY A 52 -5.470 -2.911 -28.591 1.00 1.00 C ATOM 182 O GLY A 52 -5.421 -3.819 -29.420 1.00 1.00 O ATOM 0 H GLY A 52 -5.348 -1.963 -25.492 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.595 -4.278 -26.950 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.774 -2.983 -26.896 1.00 1.00 H new ATOM 186 N ALA A 53 -5.301 -1.631 -28.909 1.00 1.00 N ATOM 187 CA ALA A 53 -5.041 -1.213 -30.280 1.00 1.00 C ATOM 188 C ALA A 53 -3.647 -1.637 -30.729 1.00 1.00 C ATOM 189 O ALA A 53 -3.437 -1.986 -31.892 1.00 1.00 O ATOM 190 CB ALA A 53 -5.204 0.294 -30.412 1.00 1.00 C ATOM 0 H ALA A 53 -5.340 -0.866 -28.235 1.00 1.00 H new ATOM 0 HA ALA A 53 -5.767 -1.705 -30.927 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -5.007 0.593 -31.442 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -6.222 0.575 -30.141 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -4.500 0.796 -29.748 1.00 1.00 H new ATOM 196 N LEU A 54 -2.697 -1.605 -29.801 1.00 1.00 N ATOM 197 CA LEU A 54 -1.321 -1.986 -30.102 1.00 1.00 C ATOM 198 C LEU A 54 -1.252 -3.424 -30.606 1.00 1.00 C ATOM 199 O LEU A 54 -0.631 -3.704 -31.632 1.00 1.00 O ATOM 200 CB LEU A 54 -0.444 -1.826 -28.859 1.00 1.00 C ATOM 201 CG LEU A 54 0.220 -0.461 -28.677 1.00 1.00 C ATOM 202 CD1 LEU A 54 0.766 -0.317 -27.265 1.00 1.00 C ATOM 203 CD2 LEU A 54 1.328 -0.266 -29.701 1.00 1.00 C ATOM 0 H LEU A 54 -2.854 -1.319 -28.834 1.00 1.00 H new ATOM 0 HA LEU A 54 -0.951 -1.327 -30.888 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -1.054 -2.031 -27.979 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.337 -2.586 -28.889 1.00 1.00 H new ATOM 0 HG LEU A 54 -0.533 0.311 -28.834 1.00 1.00 H new ATOM 0 HD11 LEU A 54 1.235 0.661 -27.154 1.00 1.00 H new ATOM 0 HD12 LEU A 54 -0.050 -0.412 -26.548 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.505 -1.097 -27.079 1.00 1.00 H new ATOM 0 HD21 LEU A 54 1.789 0.711 -29.556 1.00 1.00 H new ATOM 0 HD22 LEU A 54 2.080 -1.045 -29.576 1.00 1.00 H new ATOM 0 HD23 LEU A 54 0.909 -0.324 -30.706 1.00 1.00 H new ATOM 215 N LEU A 55 -1.894 -4.331 -29.879 1.00 1.00 N ATOM 216 CA LEU A 55 -1.908 -5.741 -30.253 1.00 1.00 C ATOM 217 C LEU A 55 -2.713 -5.958 -31.531 1.00 1.00 C ATOM 218 O LEU A 55 -2.257 -6.628 -32.458 1.00 1.00 O ATOM 219 CB LEU A 55 -2.494 -6.585 -29.119 1.00 1.00 C ATOM 220 CG LEU A 55 -2.112 -6.160 -27.701 1.00 1.00 C ATOM 221 CD1 LEU A 55 -2.488 -7.242 -26.700 1.00 1.00 C ATOM 222 CD2 LEU A 55 -0.625 -5.849 -27.619 1.00 1.00 C ATOM 0 H LEU A 55 -2.412 -4.116 -29.027 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.880 -6.052 -30.436 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -3.581 -6.566 -29.202 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -2.182 -7.619 -29.264 1.00 1.00 H new ATOM 0 HG LEU A 55 -2.666 -5.255 -27.452 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -2.209 -6.922 -25.696 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -3.563 -7.416 -26.739 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -1.962 -8.164 -26.946 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -0.372 -5.548 -26.602 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -0.052 -6.736 -27.888 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.384 -5.039 -28.308 1.00 1.00 H new ATOM 234 N LEU A 56 -3.910 -5.384 -31.574 1.00 1.00 N ATOM 235 CA LEU A 56 -4.779 -5.513 -32.739 1.00 1.00 C ATOM 236 C LEU A 56 -4.031 -5.153 -34.019 1.00 1.00 C ATOM 237 O LEU A 56 -3.913 -5.970 -34.933 1.00 1.00 O ATOM 238 CB LEU A 56 -6.009 -4.617 -32.584 1.00 1.00 C ATOM 239 CG LEU A 56 -7.291 -5.116 -33.253 1.00 1.00 C ATOM 240 CD1 LEU A 56 -8.048 -6.052 -32.323 1.00 1.00 C ATOM 241 CD2 LEU A 56 -8.169 -3.943 -33.663 1.00 1.00 C ATOM 0 H LEU A 56 -4.301 -4.825 -30.816 1.00 1.00 H new ATOM 0 HA LEU A 56 -5.101 -6.552 -32.808 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.206 -4.485 -31.520 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -5.771 -3.633 -32.989 1.00 1.00 H new ATOM 0 HG LEU A 56 -7.018 -5.671 -34.151 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.957 -6.397 -32.815 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -7.420 -6.909 -32.079 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -8.310 -5.522 -31.407 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -9.077 -4.316 -34.137 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.434 -3.361 -32.780 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -7.626 -3.310 -34.365 1.00 1.00 H new ATOM 253 N LEU A 57 -3.524 -3.926 -34.076 1.00 1.00 N ATOM 254 CA LEU A 57 -2.785 -3.457 -35.243 1.00 1.00 C ATOM 255 C LEU A 57 -1.622 -4.391 -35.561 1.00 1.00 C ATOM 256 O LEU A 57 -1.389 -4.738 -36.720 1.00 1.00 O ATOM 257 CB LEU A 57 -2.264 -2.039 -35.005 1.00 1.00 C ATOM 258 CG LEU A 57 -3.327 -0.949 -34.861 1.00 1.00 C ATOM 259 CD1 LEU A 57 -2.675 0.415 -34.702 1.00 1.00 C ATOM 260 CD2 LEU A 57 -4.265 -0.957 -36.060 1.00 1.00 C ATOM 0 H LEU A 57 -3.611 -3.238 -33.328 1.00 1.00 H new ATOM 0 HA LEU A 57 -3.465 -3.449 -36.095 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -1.653 -2.045 -34.102 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -1.607 -1.771 -35.833 1.00 1.00 H new ATOM 0 HG LEU A 57 -3.912 -1.156 -33.965 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -3.447 1.178 -34.601 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -2.045 0.416 -33.812 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -2.064 0.631 -35.579 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -5.015 -0.175 -35.941 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -3.693 -0.776 -36.970 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -4.759 -1.926 -36.129 1.00 1.00 H new ATOM 272 N LEU A 58 -0.895 -4.797 -34.526 1.00 1.00 N ATOM 273 CA LEU A 58 0.243 -5.694 -34.695 1.00 1.00 C ATOM 274 C LEU A 58 -0.168 -6.962 -35.436 1.00 1.00 C ATOM 275 O LEU A 58 0.467 -7.355 -36.415 1.00 1.00 O ATOM 276 CB LEU A 58 0.838 -6.056 -33.333 1.00 1.00 C ATOM 277 CG LEU A 58 1.943 -5.133 -32.816 1.00 1.00 C ATOM 278 CD1 LEU A 58 2.294 -5.475 -31.376 1.00 1.00 C ATOM 279 CD2 LEU A 58 3.175 -5.227 -33.704 1.00 1.00 C ATOM 0 H LEU A 58 -1.073 -4.519 -33.561 1.00 1.00 H new ATOM 0 HA LEU A 58 0.997 -5.177 -35.289 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.032 -6.071 -32.599 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.236 -7.069 -33.390 1.00 1.00 H new ATOM 0 HG LEU A 58 1.576 -4.107 -32.845 1.00 1.00 H new ATOM 0 HD11 LEU A 58 3.082 -4.808 -31.025 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.411 -5.355 -30.748 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.641 -6.507 -31.321 1.00 1.00 H new ATOM 0 HD21 LEU A 58 3.951 -4.564 -33.321 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.544 -6.253 -33.707 1.00 1.00 H new ATOM 0 HD23 LEU A 58 2.914 -4.932 -34.720 1.00 1.00 H new ATOM 291 N VAL A 59 -1.236 -7.598 -34.964 1.00 1.00 N ATOM 292 CA VAL A 59 -1.734 -8.820 -35.584 1.00 1.00 C ATOM 293 C VAL A 59 -2.267 -8.547 -36.986 1.00 1.00 C ATOM 294 O VAL A 59 -1.941 -9.261 -37.935 1.00 1.00 O ATOM 295 CB VAL A 59 -2.849 -9.463 -34.739 1.00 1.00 C ATOM 296 CG1 VAL A 59 -3.209 -10.837 -35.285 1.00 1.00 C ATOM 297 CG2 VAL A 59 -2.427 -9.555 -33.280 1.00 1.00 C ATOM 0 H VAL A 59 -1.773 -7.287 -34.154 1.00 1.00 H new ATOM 0 HA VAL A 59 -0.892 -9.509 -35.647 1.00 1.00 H new ATOM 0 HB VAL A 59 -3.735 -8.831 -34.798 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -3.999 -11.276 -34.675 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -3.557 -10.740 -36.314 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -2.330 -11.481 -35.258 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -3.227 -10.012 -32.698 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -1.527 -10.164 -33.199 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -2.224 -8.555 -32.896 1.00 1.00 H new ATOM 307 N VAL A 60 -3.088 -7.510 -37.110 1.00 1.00 N ATOM 308 CA VAL A 60 -3.665 -7.141 -38.397 1.00 1.00 C ATOM 309 C VAL A 60 -2.580 -6.940 -39.449 1.00 1.00 C ATOM 310 O VAL A 60 -2.587 -7.588 -40.495 1.00 1.00 O ATOM 311 CB VAL A 60 -4.504 -5.854 -38.288 1.00 1.00 C ATOM 312 CG1 VAL A 60 -5.057 -5.460 -39.649 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.627 -6.034 -37.278 1.00 1.00 C ATOM 0 H VAL A 60 -3.369 -6.910 -36.334 1.00 1.00 H new ATOM 0 HA VAL A 60 -4.313 -7.963 -38.700 1.00 1.00 H new ATOM 0 HB VAL A 60 -3.858 -5.049 -37.938 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -5.647 -4.549 -39.552 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -4.232 -5.287 -40.340 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -5.688 -6.262 -40.031 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -6.209 -5.115 -37.214 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -6.274 -6.852 -37.595 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -5.204 -6.264 -36.300 1.00 1.00 H new ATOM 323 N ALA A 61 -1.647 -6.037 -39.163 1.00 1.00 N ATOM 324 CA ALA A 61 -0.554 -5.751 -40.084 1.00 1.00 C ATOM 325 C ALA A 61 0.308 -6.987 -40.314 1.00 1.00 C ATOM 326 O ALA A 61 0.838 -7.192 -41.407 1.00 1.00 O ATOM 327 CB ALA A 61 0.295 -4.604 -39.555 1.00 1.00 C ATOM 0 H ALA A 61 -1.627 -5.492 -38.301 1.00 1.00 H new ATOM 0 HA ALA A 61 -0.985 -5.458 -41.041 1.00 1.00 H new ATOM 0 HB1 ALA A 61 1.108 -4.401 -40.253 1.00 1.00 H new ATOM 0 HB2 ALA A 61 -0.323 -3.713 -39.449 1.00 1.00 H new ATOM 0 HB3 ALA A 61 0.710 -4.876 -38.584 1.00 1.00 H new ATOM 333 N LEU A 62 0.444 -7.809 -39.279 1.00 1.00 N ATOM 334 CA LEU A 62 1.243 -9.026 -39.368 1.00 1.00 C ATOM 335 C LEU A 62 0.632 -10.007 -40.363 1.00 1.00 C ATOM 336 O LEU A 62 1.260 -10.373 -41.355 1.00 1.00 O ATOM 337 CB LEU A 62 1.361 -9.684 -37.992 1.00 1.00 C ATOM 338 CG LEU A 62 2.551 -9.246 -37.138 1.00 1.00 C ATOM 339 CD1 LEU A 62 2.444 -9.825 -35.736 1.00 1.00 C ATOM 340 CD2 LEU A 62 3.860 -9.666 -37.792 1.00 1.00 C ATOM 0 H LEU A 62 0.011 -7.655 -38.368 1.00 1.00 H new ATOM 0 HA LEU A 62 2.238 -8.753 -39.720 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.446 -9.482 -37.435 1.00 1.00 H new ATOM 0 HB3 LEU A 62 1.417 -10.764 -38.131 1.00 1.00 H new ATOM 0 HG LEU A 62 2.538 -8.159 -37.062 1.00 1.00 H new ATOM 0 HD11 LEU A 62 3.300 -9.502 -35.143 1.00 1.00 H new ATOM 0 HD12 LEU A 62 1.525 -9.475 -35.267 1.00 1.00 H new ATOM 0 HD13 LEU A 62 2.431 -10.913 -35.792 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.696 -9.346 -37.170 1.00 1.00 H new ATOM 0 HD22 LEU A 62 3.882 -10.750 -37.899 1.00 1.00 H new ATOM 0 HD23 LEU A 62 3.941 -9.203 -38.775 1.00 1.00 H new ATOM 352 N GLY A 63 -0.600 -10.427 -40.091 1.00 1.00 N ATOM 353 CA GLY A 63 -1.278 -11.359 -40.974 1.00 1.00 C ATOM 354 C GLY A 63 -1.279 -10.894 -42.417 1.00 1.00 C ATOM 355 O GLY A 63 -0.959 -11.663 -43.324 1.00 1.00 O ATOM 0 H GLY A 63 -1.141 -10.139 -39.275 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.794 -12.333 -40.910 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -2.306 -11.491 -40.637 1.00 1.00 H new ATOM 359 N ILE A 64 -1.642 -9.634 -42.630 1.00 1.00 N ATOM 360 CA ILE A 64 -1.685 -9.069 -43.973 1.00 1.00 C ATOM 361 C ILE A 64 -0.287 -8.974 -44.575 1.00 1.00 C ATOM 362 O ILE A 64 -0.083 -9.275 -45.750 1.00 1.00 O ATOM 363 CB ILE A 64 -2.328 -7.670 -43.975 1.00 1.00 C ATOM 364 CG1 ILE A 64 -3.742 -7.734 -43.392 1.00 1.00 C ATOM 365 CG2 ILE A 64 -2.357 -7.102 -45.386 1.00 1.00 C ATOM 366 CD1 ILE A 64 -4.362 -6.374 -43.160 1.00 1.00 C ATOM 0 H ILE A 64 -1.911 -8.985 -41.890 1.00 1.00 H new ATOM 0 HA ILE A 64 -2.294 -9.741 -44.578 1.00 1.00 H new ATOM 0 HB ILE A 64 -1.727 -7.009 -43.351 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -4.379 -8.304 -44.068 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.713 -8.277 -42.447 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -2.814 -6.113 -45.371 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -1.339 -7.025 -45.768 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -2.938 -7.761 -46.031 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -5.363 -6.496 -42.746 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -3.747 -5.808 -42.461 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -4.424 -5.836 -44.106 1.00 1.00 H new ATOM 378 N GLY A 65 0.676 -8.554 -43.758 1.00 1.00 N ATOM 379 CA GLY A 65 2.043 -8.428 -44.227 1.00 1.00 C ATOM 380 C GLY A 65 2.632 -9.756 -44.660 1.00 1.00 C ATOM 381 O GLY A 65 3.200 -9.867 -45.747 1.00 1.00 O ATOM 0 H GLY A 65 0.533 -8.299 -42.781 1.00 1.00 H new ATOM 0 HA2 GLY A 65 2.074 -7.730 -45.064 1.00 1.00 H new ATOM 0 HA3 GLY A 65 2.658 -8.002 -43.434 1.00 1.00 H new ATOM 385 N LEU A 66 2.499 -10.766 -43.807 1.00 1.00 N ATOM 386 CA LEU A 66 3.024 -12.094 -44.107 1.00 1.00 C ATOM 387 C LEU A 66 2.314 -12.701 -45.313 1.00 1.00 C ATOM 388 O LEU A 66 2.904 -13.473 -46.070 1.00 1.00 O ATOM 389 CB LEU A 66 2.866 -13.012 -42.893 1.00 1.00 C ATOM 390 CG LEU A 66 3.627 -12.596 -41.634 1.00 1.00 C ATOM 391 CD1 LEU A 66 2.968 -13.182 -40.394 1.00 1.00 C ATOM 392 CD2 LEU A 66 5.083 -13.029 -41.722 1.00 1.00 C ATOM 0 H LEU A 66 2.033 -10.691 -42.903 1.00 1.00 H new ATOM 0 HA LEU A 66 4.083 -11.994 -44.345 1.00 1.00 H new ATOM 0 HB2 LEU A 66 1.806 -13.078 -42.648 1.00 1.00 H new ATOM 0 HB3 LEU A 66 3.190 -14.014 -43.175 1.00 1.00 H new ATOM 0 HG LEU A 66 3.597 -11.509 -41.557 1.00 1.00 H new ATOM 0 HD11 LEU A 66 3.523 -12.875 -39.508 1.00 1.00 H new ATOM 0 HD12 LEU A 66 1.942 -12.821 -40.322 1.00 1.00 H new ATOM 0 HD13 LEU A 66 2.966 -14.270 -40.463 1.00 1.00 H new ATOM 0 HD21 LEU A 66 5.609 -12.724 -40.817 1.00 1.00 H new ATOM 0 HD22 LEU A 66 5.135 -14.113 -41.824 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.550 -12.560 -42.588 1.00 1.00 H new ATOM 404 N PHE A 67 1.046 -12.345 -45.487 1.00 1.00 N ATOM 405 CA PHE A 67 0.255 -12.855 -46.602 1.00 1.00 C ATOM 406 C PHE A 67 0.660 -12.179 -47.909 1.00 1.00 C ATOM 407 O PHE A 67 0.852 -12.841 -48.928 1.00 1.00 O ATOM 408 CB PHE A 67 -1.236 -12.633 -46.340 1.00 1.00 C ATOM 409 CG PHE A 67 -2.124 -13.585 -47.090 1.00 1.00 C ATOM 410 CD1 PHE A 67 -2.263 -14.899 -46.671 1.00 1.00 C ATOM 411 CD2 PHE A 67 -2.820 -13.167 -48.212 1.00 1.00 C ATOM 412 CE1 PHE A 67 -3.078 -15.777 -47.359 1.00 1.00 C ATOM 413 CE2 PHE A 67 -3.638 -14.040 -48.904 1.00 1.00 C ATOM 414 CZ PHE A 67 -3.768 -15.347 -48.476 1.00 1.00 C ATOM 0 H PHE A 67 0.544 -11.706 -44.871 1.00 1.00 H new ATOM 0 HA PHE A 67 0.446 -13.924 -46.692 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -1.428 -12.734 -45.272 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -1.497 -11.611 -46.616 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -1.728 -15.240 -45.797 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -2.722 -12.146 -48.550 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -3.176 -16.799 -47.024 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -4.175 -13.701 -49.778 1.00 1.00 H new ATOM 0 HZ PHE A 67 -4.408 -16.031 -49.013 1.00 1.00 H new ATOM 424 N MET A 68 0.785 -10.857 -47.870 1.00 1.00 N ATOM 425 CA MET A 68 1.167 -10.091 -49.051 1.00 1.00 C ATOM 426 C MET A 68 2.636 -10.315 -49.394 1.00 1.00 C ATOM 427 O MET A 68 3.093 -9.951 -50.477 1.00 1.00 O ATOM 428 CB MET A 68 0.905 -8.601 -48.825 1.00 1.00 C ATOM 429 CG MET A 68 -0.530 -8.288 -48.432 1.00 1.00 C ATOM 430 SD MET A 68 -1.596 -8.012 -49.860 1.00 1.00 S ATOM 431 CE MET A 68 -3.127 -8.743 -49.285 1.00 1.00 C ATOM 0 H MET A 68 0.628 -10.294 -47.034 1.00 1.00 H new ATOM 0 HA MET A 68 0.561 -10.436 -49.889 1.00 1.00 H new ATOM 0 HB2 MET A 68 1.574 -8.237 -48.045 1.00 1.00 H new ATOM 0 HB3 MET A 68 1.151 -8.055 -49.736 1.00 1.00 H new ATOM 0 HG2 MET A 68 -0.928 -9.112 -47.840 1.00 1.00 H new ATOM 0 HG3 MET A 68 -0.544 -7.403 -47.796 1.00 1.00 H new ATOM 0 HE1 MET A 68 -3.888 -8.651 -50.060 1.00 1.00 H new ATOM 0 HE2 MET A 68 -2.965 -9.797 -49.059 1.00 1.00 H new ATOM 0 HE3 MET A 68 -3.461 -8.227 -48.385 1.00 1.00 H new ATOM 441 N ARG A 69 3.371 -10.916 -48.464 1.00 1.00 N ATOM 442 CA ARG A 69 4.789 -11.186 -48.667 1.00 1.00 C ATOM 443 C ARG A 69 4.988 -12.387 -49.587 1.00 1.00 C ATOM 444 O ARG A 69 6.110 -12.693 -49.991 1.00 1.00 O ATOM 445 CB ARG A 69 5.479 -11.438 -47.325 1.00 1.00 C ATOM 446 CG ARG A 69 6.032 -10.179 -46.678 1.00 1.00 C ATOM 447 CD ARG A 69 6.498 -10.442 -45.255 1.00 1.00 C ATOM 448 NE ARG A 69 7.858 -10.972 -45.214 1.00 1.00 N ATOM 449 CZ ARG A 69 8.630 -10.934 -44.133 1.00 1.00 C ATOM 450 NH1 ARG A 69 8.178 -10.392 -43.010 1.00 1.00 N ATOM 451 NH2 ARG A 69 9.857 -11.437 -44.174 1.00 1.00 N ATOM 0 H ARG A 69 3.008 -11.225 -47.562 1.00 1.00 H new ATOM 0 HA ARG A 69 5.236 -10.311 -49.139 1.00 1.00 H new ATOM 0 HB2 ARG A 69 4.768 -11.905 -46.643 1.00 1.00 H new ATOM 0 HB3 ARG A 69 6.293 -12.148 -47.472 1.00 1.00 H new ATOM 0 HG2 ARG A 69 6.865 -9.800 -47.270 1.00 1.00 H new ATOM 0 HG3 ARG A 69 5.265 -9.404 -46.674 1.00 1.00 H new ATOM 0 HD2 ARG A 69 6.452 -9.516 -44.682 1.00 1.00 H new ATOM 0 HD3 ARG A 69 5.819 -11.148 -44.776 1.00 1.00 H new ATOM 0 HE ARG A 69 8.236 -11.395 -46.062 1.00 1.00 H new ATOM 0 HH11 ARG A 69 7.236 -10.003 -42.975 1.00 1.00 H new ATOM 0 HH12 ARG A 69 8.773 -10.364 -42.182 1.00 1.00 H new ATOM 0 HH21 ARG A 69 10.209 -11.854 -45.036 1.00 1.00 H new ATOM 0 HH22 ARG A 69 10.448 -11.407 -43.344 1.00 1.00 H new ATOM 465 N ARG A 70 3.892 -13.064 -49.913 1.00 1.00 N ATOM 466 CA ARG A 70 3.945 -14.230 -50.785 1.00 1.00 C ATOM 467 C ARG A 70 3.917 -13.813 -52.253 1.00 1.00 C ATOM 468 O ARG A 70 4.630 -14.378 -53.083 1.00 1.00 O ATOM 469 CB ARG A 70 2.776 -15.170 -50.488 1.00 1.00 C ATOM 470 CG ARG A 70 2.590 -15.463 -49.008 1.00 1.00 C ATOM 471 CD ARG A 70 1.477 -16.473 -48.775 1.00 1.00 C ATOM 472 NE ARG A 70 1.306 -16.781 -47.358 1.00 1.00 N ATOM 473 CZ ARG A 70 2.146 -17.540 -46.664 1.00 1.00 C ATOM 474 NH1 ARG A 70 3.211 -18.066 -47.254 1.00 1.00 N ATOM 475 NH2 ARG A 70 1.922 -17.775 -45.378 1.00 1.00 N ATOM 0 H ARG A 70 2.956 -12.824 -49.586 1.00 1.00 H new ATOM 0 HA ARG A 70 4.881 -14.754 -50.592 1.00 1.00 H new ATOM 0 HB2 ARG A 70 1.859 -14.731 -50.881 1.00 1.00 H new ATOM 0 HB3 ARG A 70 2.932 -16.109 -51.019 1.00 1.00 H new ATOM 0 HG2 ARG A 70 3.522 -15.845 -48.592 1.00 1.00 H new ATOM 0 HG3 ARG A 70 2.360 -14.538 -48.479 1.00 1.00 H new ATOM 0 HD2 ARG A 70 0.542 -16.081 -49.176 1.00 1.00 H new ATOM 0 HD3 ARG A 70 1.699 -17.390 -49.321 1.00 1.00 H new ATOM 0 HE ARG A 70 0.497 -16.392 -46.875 1.00 1.00 H new ATOM 0 HH11 ARG A 70 3.386 -17.888 -48.243 1.00 1.00 H new ATOM 0 HH12 ARG A 70 3.855 -18.649 -46.719 1.00 1.00 H new ATOM 0 HH21 ARG A 70 1.104 -17.373 -44.921 1.00 1.00 H new ATOM 0 HH22 ARG A 70 2.568 -18.358 -44.846 1.00 1.00 H new