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= -0.208 USER MOD Single : A 50 MET CE :methyl -115:sc= -0.503 (180deg=-2.08!) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -6.241 4.211 -18.024 1.00 1.00 N ATOM 97 CA ILE A 46 -5.842 5.073 -19.129 1.00 1.00 C ATOM 98 C ILE A 46 -4.811 4.386 -20.019 1.00 1.00 C ATOM 99 O ILE A 46 -4.523 4.847 -21.123 1.00 1.00 O ATOM 100 CB ILE A 46 -5.259 6.406 -18.622 1.00 1.00 C ATOM 101 CG1 ILE A 46 -6.284 7.137 -17.752 1.00 1.00 C ATOM 102 CG2 ILE A 46 -4.832 7.277 -19.793 1.00 1.00 C ATOM 103 CD1 ILE A 46 -5.726 8.363 -17.063 1.00 1.00 C ATOM 0 HA ILE A 46 -6.742 5.277 -19.710 1.00 1.00 H new ATOM 0 HB ILE A 46 -4.380 6.194 -18.014 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -7.130 7.432 -18.372 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -6.666 6.449 -16.998 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -4.422 8.215 -19.418 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -4.072 6.756 -20.376 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -5.695 7.485 -20.425 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -6.507 8.831 -16.464 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -4.898 8.072 -16.416 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -5.370 9.071 -17.812 1.00 1.00 H new ATOM 115 N ALA A 47 -4.261 3.280 -19.530 1.00 1.00 N ATOM 116 CA ALA A 47 -3.265 2.526 -20.282 1.00 1.00 C ATOM 117 C ALA A 47 -3.887 1.302 -20.944 1.00 1.00 C ATOM 118 O ALA A 47 -3.271 0.663 -21.797 1.00 1.00 O ATOM 119 CB ALA A 47 -2.119 2.111 -19.371 1.00 1.00 C ATOM 0 H ALA A 47 -4.488 2.886 -18.617 1.00 1.00 H new ATOM 0 HA ALA A 47 -2.874 3.172 -21.068 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -1.383 1.549 -19.946 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -1.649 3.000 -18.950 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -2.503 1.487 -18.564 1.00 1.00 H new ATOM 125 N THR A 48 -5.113 0.978 -20.545 1.00 1.00 N ATOM 126 CA THR A 48 -5.819 -0.171 -21.097 1.00 1.00 C ATOM 127 C THR A 48 -6.060 -0.001 -22.593 1.00 1.00 C ATOM 128 O THR A 48 -5.661 -0.844 -23.396 1.00 1.00 O ATOM 129 CB THR A 48 -7.171 -0.393 -20.393 1.00 1.00 C ATOM 130 OG1 THR A 48 -8.020 0.742 -20.595 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.973 -0.625 -18.903 1.00 1.00 C ATOM 0 H THR A 48 -5.638 1.496 -19.841 1.00 1.00 H new ATOM 0 HA THR A 48 -5.184 -1.041 -20.930 1.00 1.00 H new ATOM 0 HB THR A 48 -7.639 -1.278 -20.824 1.00 1.00 H new ATOM 0 HG1 THR A 48 -8.878 0.593 -20.146 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.941 -0.779 -18.427 1.00 1.00 H new ATOM 0 HG22 THR A 48 -6.350 -1.506 -18.752 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.486 0.244 -18.461 1.00 1.00 H new ATOM 139 N GLY A 49 -6.715 1.096 -22.961 1.00 1.00 N ATOM 140 CA GLY A 49 -6.997 1.356 -24.361 1.00 1.00 C ATOM 141 C GLY A 49 -5.772 1.196 -25.239 1.00 1.00 C ATOM 142 O GLY A 49 -5.850 0.625 -26.326 1.00 1.00 O ATOM 0 H GLY A 49 -7.055 1.809 -22.315 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -7.777 0.676 -24.704 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -7.387 2.368 -24.468 1.00 1.00 H new ATOM 146 N MET A 50 -4.637 1.703 -24.767 1.00 1.00 N ATOM 147 CA MET A 50 -3.390 1.614 -25.518 1.00 1.00 C ATOM 148 C MET A 50 -2.985 0.158 -25.729 1.00 1.00 C ATOM 149 O MET A 50 -2.617 -0.241 -26.834 1.00 1.00 O ATOM 150 CB MET A 50 -2.276 2.365 -24.788 1.00 1.00 C ATOM 151 CG MET A 50 -2.317 3.870 -25.000 1.00 1.00 C ATOM 152 SD MET A 50 -1.669 4.364 -26.608 1.00 1.00 S ATOM 153 CE MET A 50 -3.182 4.498 -27.556 1.00 1.00 C ATOM 0 H MET A 50 -4.556 2.179 -23.869 1.00 1.00 H new ATOM 0 HA MET A 50 -3.549 2.073 -26.494 1.00 1.00 H new ATOM 0 HB2 MET A 50 -2.346 2.155 -23.721 1.00 1.00 H new ATOM 0 HB3 MET A 50 -1.312 1.985 -25.125 1.00 1.00 H new ATOM 0 HG2 MET A 50 -3.345 4.218 -24.905 1.00 1.00 H new ATOM 0 HG3 MET A 50 -1.741 4.359 -24.215 1.00 1.00 H new ATOM 0 HE1 MET A 50 -3.186 3.745 -28.344 1.00 1.00 H new ATOM 0 HE2 MET A 50 -4.038 4.341 -26.900 1.00 1.00 H new ATOM 0 HE3 MET A 50 -3.245 5.490 -28.002 1.00 1.00 H new ATOM 163 N VAL A 51 -3.055 -0.631 -24.661 1.00 1.00 N ATOM 164 CA VAL A 51 -2.696 -2.043 -24.729 1.00 1.00 C ATOM 165 C VAL A 51 -3.520 -2.769 -25.787 1.00 1.00 C ATOM 166 O VAL A 51 -2.973 -3.360 -26.717 1.00 1.00 O ATOM 167 CB VAL A 51 -2.895 -2.739 -23.370 1.00 1.00 C ATOM 168 CG1 VAL A 51 -2.378 -4.168 -23.421 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.208 -1.954 -22.263 1.00 1.00 C ATOM 0 H VAL A 51 -3.357 -0.316 -23.739 1.00 1.00 H new ATOM 0 HA VAL A 51 -1.641 -2.089 -25.000 1.00 1.00 H new ATOM 0 HB VAL A 51 -3.962 -2.772 -23.152 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -2.527 -4.644 -22.452 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -2.921 -4.724 -24.185 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -1.315 -4.162 -23.662 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.359 -2.461 -21.310 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.141 -1.887 -22.473 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -2.631 -0.951 -22.212 1.00 1.00 H new ATOM 179 N GLY A 52 -4.840 -2.720 -25.637 1.00 1.00 N ATOM 180 CA GLY A 52 -5.719 -3.378 -26.586 1.00 1.00 C ATOM 181 C GLY A 52 -5.390 -3.025 -28.022 1.00 1.00 C ATOM 182 O GLY A 52 -5.368 -3.895 -28.893 1.00 1.00 O ATOM 0 H GLY A 52 -5.316 -2.237 -24.876 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.647 -4.458 -26.455 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.751 -3.099 -26.374 1.00 1.00 H new ATOM 186 N ALA A 53 -5.134 -1.745 -28.272 1.00 1.00 N ATOM 187 CA ALA A 53 -4.804 -1.279 -29.613 1.00 1.00 C ATOM 188 C ALA A 53 -3.405 -1.727 -30.021 1.00 1.00 C ATOM 189 O ALA A 53 -3.150 -2.013 -31.192 1.00 1.00 O ATOM 190 CB ALA A 53 -4.918 0.236 -29.688 1.00 1.00 C ATOM 0 H ALA A 53 -5.149 -1.012 -27.563 1.00 1.00 H new ATOM 0 HA ALA A 53 -5.516 -1.721 -30.310 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -4.669 0.570 -30.695 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -5.938 0.536 -29.448 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -4.229 0.688 -28.975 1.00 1.00 H new ATOM 196 N LEU A 54 -2.501 -1.786 -29.050 1.00 1.00 N ATOM 197 CA LEU A 54 -1.126 -2.200 -29.308 1.00 1.00 C ATOM 198 C LEU A 54 -1.081 -3.607 -29.895 1.00 1.00 C ATOM 199 O LEU A 54 -0.414 -3.851 -30.901 1.00 1.00 O ATOM 200 CB LEU A 54 -0.305 -2.146 -28.019 1.00 1.00 C ATOM 201 CG LEU A 54 0.396 -0.820 -27.724 1.00 1.00 C ATOM 202 CD1 LEU A 54 1.048 -0.855 -26.350 1.00 1.00 C ATOM 203 CD2 LEU A 54 1.428 -0.512 -28.798 1.00 1.00 C ATOM 0 H LEU A 54 -2.695 -1.552 -28.076 1.00 1.00 H new ATOM 0 HA LEU A 54 -0.696 -1.510 -30.034 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -0.964 -2.380 -27.183 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.450 -2.932 -28.060 1.00 1.00 H new ATOM 0 HG LEU A 54 -0.352 -0.027 -27.729 1.00 1.00 H new ATOM 0 HD11 LEU A 54 1.542 0.097 -26.157 1.00 1.00 H new ATOM 0 HD12 LEU A 54 0.286 -1.029 -25.590 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.784 -1.659 -26.317 1.00 1.00 H new ATOM 0 HD21 LEU A 54 1.917 0.435 -28.572 1.00 1.00 H new ATOM 0 HD22 LEU A 54 2.173 -1.307 -28.826 1.00 1.00 H new ATOM 0 HD23 LEU A 54 0.935 -0.443 -29.768 1.00 1.00 H new ATOM 215 N LEU A 55 -1.797 -4.529 -29.261 1.00 1.00 N ATOM 216 CA LEU A 55 -1.843 -5.913 -29.722 1.00 1.00 C ATOM 217 C LEU A 55 -2.576 -6.019 -31.055 1.00 1.00 C ATOM 218 O LEU A 55 -2.090 -6.651 -31.995 1.00 1.00 O ATOM 219 CB LEU A 55 -2.528 -6.796 -28.678 1.00 1.00 C ATOM 220 CG LEU A 55 -2.208 -6.480 -27.217 1.00 1.00 C ATOM 221 CD1 LEU A 55 -2.690 -7.601 -26.310 1.00 1.00 C ATOM 222 CD2 LEU A 55 -0.715 -6.249 -27.035 1.00 1.00 C ATOM 0 H LEU A 55 -2.354 -4.344 -28.427 1.00 1.00 H new ATOM 0 HA LEU A 55 -0.819 -6.257 -29.864 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -3.606 -6.719 -28.818 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -2.255 -7.833 -28.873 1.00 1.00 H new ATOM 0 HG LEU A 55 -2.733 -5.566 -26.940 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -2.453 -7.358 -25.274 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -3.768 -7.718 -26.418 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -2.194 -8.532 -26.587 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -0.506 -6.025 -25.989 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -0.169 -7.145 -27.330 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -0.398 -5.411 -27.655 1.00 1.00 H new ATOM 234 N LEU A 56 -3.747 -5.396 -31.132 1.00 1.00 N ATOM 235 CA LEU A 56 -4.547 -5.418 -32.351 1.00 1.00 C ATOM 236 C LEU A 56 -3.710 -5.011 -33.559 1.00 1.00 C ATOM 237 O LEU A 56 -3.568 -5.775 -34.516 1.00 1.00 O ATOM 238 CB LEU A 56 -5.750 -4.484 -32.212 1.00 1.00 C ATOM 239 CG LEU A 56 -7.006 -4.887 -32.985 1.00 1.00 C ATOM 240 CD1 LEU A 56 -7.850 -5.852 -32.167 1.00 1.00 C ATOM 241 CD2 LEU A 56 -7.817 -3.657 -33.366 1.00 1.00 C ATOM 0 H LEU A 56 -4.163 -4.869 -30.364 1.00 1.00 H new ATOM 0 HA LEU A 56 -4.902 -6.437 -32.505 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -6.006 -4.410 -31.155 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -5.451 -3.488 -32.538 1.00 1.00 H new ATOM 0 HG LEU A 56 -6.698 -5.392 -33.901 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -8.740 -6.128 -32.733 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -7.268 -6.747 -31.947 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -8.148 -5.374 -31.234 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -8.707 -3.964 -33.915 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -8.114 -3.123 -32.463 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -7.212 -3.002 -33.993 1.00 1.00 H new ATOM 253 N LEU A 57 -3.155 -3.805 -33.509 1.00 1.00 N ATOM 254 CA LEU A 57 -2.330 -3.297 -34.599 1.00 1.00 C ATOM 255 C LEU A 57 -1.193 -4.262 -34.918 1.00 1.00 C ATOM 256 O LEU A 57 -0.913 -4.544 -36.084 1.00 1.00 O ATOM 257 CB LEU A 57 -1.762 -1.923 -34.237 1.00 1.00 C ATOM 258 CG LEU A 57 -2.782 -0.796 -34.077 1.00 1.00 C ATOM 259 CD1 LEU A 57 -2.079 0.525 -33.805 1.00 1.00 C ATOM 260 CD2 LEU A 57 -3.658 -0.690 -35.317 1.00 1.00 C ATOM 0 H LEU A 57 -3.261 -3.161 -32.725 1.00 1.00 H new ATOM 0 HA LEU A 57 -2.959 -3.202 -35.484 1.00 1.00 H new ATOM 0 HB2 LEU A 57 -1.205 -2.017 -33.305 1.00 1.00 H new ATOM 0 HB3 LEU A 57 -1.048 -1.633 -35.008 1.00 1.00 H new ATOM 0 HG LEU A 57 -3.420 -1.027 -33.224 1.00 1.00 H new ATOM 0 HD11 LEU A 57 -2.821 1.316 -33.694 1.00 1.00 H new ATOM 0 HD12 LEU A 57 -1.495 0.444 -32.888 1.00 1.00 H new ATOM 0 HD13 LEU A 57 -1.417 0.763 -34.638 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -4.378 0.117 -35.186 1.00 1.00 H new ATOM 0 HD22 LEU A 57 -3.034 -0.482 -36.186 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -4.190 -1.629 -35.468 1.00 1.00 H new ATOM 272 N LEU A 58 -0.544 -4.768 -33.876 1.00 1.00 N ATOM 273 CA LEU A 58 0.562 -5.704 -34.044 1.00 1.00 C ATOM 274 C LEU A 58 0.139 -6.900 -34.891 1.00 1.00 C ATOM 275 O LEU A 58 0.808 -7.256 -35.861 1.00 1.00 O ATOM 276 CB LEU A 58 1.064 -6.182 -32.680 1.00 1.00 C ATOM 277 CG LEU A 58 2.176 -5.348 -32.045 1.00 1.00 C ATOM 278 CD1 LEU A 58 2.530 -5.890 -30.668 1.00 1.00 C ATOM 279 CD2 LEU A 58 3.405 -5.325 -32.942 1.00 1.00 C ATOM 0 H LEU A 58 -0.764 -4.546 -32.905 1.00 1.00 H new ATOM 0 HA LEU A 58 1.370 -5.185 -34.559 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.219 -6.207 -31.993 1.00 1.00 H new ATOM 0 HB3 LEU A 58 1.420 -7.207 -32.785 1.00 1.00 H new ATOM 0 HG LEU A 58 1.816 -4.326 -31.930 1.00 1.00 H new ATOM 0 HD11 LEU A 58 3.324 -5.284 -30.231 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.650 -5.854 -30.026 1.00 1.00 H new ATOM 0 HD13 LEU A 58 2.870 -6.922 -30.759 1.00 1.00 H new ATOM 0 HD21 LEU A 58 4.186 -4.726 -32.473 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.767 -6.343 -33.090 1.00 1.00 H new ATOM 0 HD23 LEU A 58 3.143 -4.889 -33.906 1.00 1.00 H new ATOM 291 N VAL A 59 -0.979 -7.517 -34.518 1.00 1.00 N ATOM 292 CA VAL A 59 -1.495 -8.670 -35.246 1.00 1.00 C ATOM 293 C VAL A 59 -1.938 -8.279 -36.651 1.00 1.00 C ATOM 294 O VAL A 59 -1.596 -8.945 -37.629 1.00 1.00 O ATOM 295 CB VAL A 59 -2.682 -9.315 -34.506 1.00 1.00 C ATOM 296 CG1 VAL A 59 -3.077 -10.625 -35.170 1.00 1.00 C ATOM 297 CG2 VAL A 59 -2.341 -9.532 -33.040 1.00 1.00 C ATOM 0 H VAL A 59 -1.544 -7.237 -33.716 1.00 1.00 H new ATOM 0 HA VAL A 59 -0.682 -9.393 -35.313 1.00 1.00 H new ATOM 0 HB VAL A 59 -3.534 -8.637 -34.560 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -3.917 -11.066 -34.633 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -3.366 -10.436 -36.204 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -2.232 -11.313 -35.149 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -3.191 -9.988 -32.532 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -1.475 -10.190 -32.961 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -2.112 -8.574 -32.574 1.00 1.00 H new ATOM 307 N VAL A 60 -2.701 -7.195 -36.746 1.00 1.00 N ATOM 308 CA VAL A 60 -3.190 -6.713 -38.032 1.00 1.00 C ATOM 309 C VAL A 60 -2.041 -6.504 -39.013 1.00 1.00 C ATOM 310 O VAL A 60 -2.023 -7.084 -40.097 1.00 1.00 O ATOM 311 CB VAL A 60 -3.966 -5.392 -37.879 1.00 1.00 C ATOM 312 CG1 VAL A 60 -4.428 -4.883 -39.236 1.00 1.00 C ATOM 313 CG2 VAL A 60 -5.148 -5.575 -36.939 1.00 1.00 C ATOM 0 H VAL A 60 -2.994 -6.633 -35.947 1.00 1.00 H new ATOM 0 HA VAL A 60 -3.863 -7.477 -38.421 1.00 1.00 H new ATOM 0 HB VAL A 60 -3.298 -4.647 -37.447 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -4.975 -3.949 -39.107 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -3.561 -4.712 -39.875 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -5.080 -5.624 -39.700 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -5.685 -4.632 -36.842 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -5.818 -6.335 -37.341 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -4.788 -5.890 -35.959 1.00 1.00 H new ATOM 323 N ALA A 61 -1.082 -5.670 -38.623 1.00 1.00 N ATOM 324 CA ALA A 61 0.073 -5.386 -39.466 1.00 1.00 C ATOM 325 C ALA A 61 0.887 -6.649 -39.724 1.00 1.00 C ATOM 326 O ALA A 61 1.467 -6.816 -40.798 1.00 1.00 O ATOM 327 CB ALA A 61 0.944 -4.316 -38.824 1.00 1.00 C ATOM 0 H ALA A 61 -1.082 -5.179 -37.729 1.00 1.00 H new ATOM 0 HA ALA A 61 -0.290 -5.016 -40.425 1.00 1.00 H new ATOM 0 HB1 ALA A 61 1.803 -4.114 -39.464 1.00 1.00 H new ATOM 0 HB2 ALA A 61 0.363 -3.402 -38.696 1.00 1.00 H new ATOM 0 HB3 ALA A 61 1.291 -4.664 -37.851 1.00 1.00 H new ATOM 333 N LEU A 62 0.928 -7.534 -38.735 1.00 1.00 N ATOM 334 CA LEU A 62 1.674 -8.782 -38.855 1.00 1.00 C ATOM 335 C LEU A 62 1.079 -9.669 -39.943 1.00 1.00 C ATOM 336 O LEU A 62 1.750 -10.008 -40.918 1.00 1.00 O ATOM 337 CB LEU A 62 1.678 -9.527 -37.519 1.00 1.00 C ATOM 338 CG LEU A 62 2.833 -9.200 -36.571 1.00 1.00 C ATOM 339 CD1 LEU A 62 2.550 -9.740 -35.178 1.00 1.00 C ATOM 340 CD2 LEU A 62 4.140 -9.763 -37.109 1.00 1.00 C ATOM 0 H LEU A 62 0.453 -7.411 -37.841 1.00 1.00 H new ATOM 0 HA LEU A 62 2.700 -8.538 -39.131 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.741 -9.314 -37.005 1.00 1.00 H new ATOM 0 HB3 LEU A 62 1.694 -10.598 -37.723 1.00 1.00 H new ATOM 0 HG LEU A 62 2.928 -8.116 -36.505 1.00 1.00 H new ATOM 0 HD11 LEU A 62 3.383 -9.498 -34.518 1.00 1.00 H new ATOM 0 HD12 LEU A 62 1.637 -9.288 -34.791 1.00 1.00 H new ATOM 0 HD13 LEU A 62 2.427 -10.822 -35.225 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.951 -9.521 -36.422 1.00 1.00 H new ATOM 0 HD22 LEU A 62 4.057 -10.846 -37.206 1.00 1.00 H new ATOM 0 HD23 LEU A 62 4.350 -9.326 -38.086 1.00 1.00 H new ATOM 352 N GLY A 63 -0.186 -10.042 -39.771 1.00 1.00 N ATOM 353 CA GLY A 63 -0.850 -10.886 -40.747 1.00 1.00 C ATOM 354 C GLY A 63 -0.745 -10.338 -42.156 1.00 1.00 C ATOM 355 O GLY A 63 -0.394 -11.063 -43.087 1.00 1.00 O ATOM 0 H GLY A 63 -0.762 -9.775 -38.973 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.414 -11.884 -40.716 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -1.901 -10.989 -40.478 1.00 1.00 H new ATOM 359 N ILE A 64 -1.052 -9.055 -42.314 1.00 1.00 N ATOM 360 CA ILE A 64 -0.993 -8.411 -43.620 1.00 1.00 C ATOM 361 C ILE A 64 0.440 -8.350 -44.138 1.00 1.00 C ATOM 362 O ILE A 64 0.696 -8.586 -45.318 1.00 1.00 O ATOM 363 CB ILE A 64 -1.570 -6.984 -43.571 1.00 1.00 C ATOM 364 CG1 ILE A 64 -3.023 -7.014 -43.091 1.00 1.00 C ATOM 365 CG2 ILE A 64 -1.472 -6.325 -44.939 1.00 1.00 C ATOM 366 CD1 ILE A 64 -3.600 -5.641 -42.826 1.00 1.00 C ATOM 0 H ILE A 64 -1.344 -8.441 -41.554 1.00 1.00 H new ATOM 0 HA ILE A 64 -1.597 -9.015 -44.297 1.00 1.00 H new ATOM 0 HB ILE A 64 -0.985 -6.396 -42.864 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -3.634 -7.518 -43.840 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -3.084 -7.607 -42.178 1.00 1.00 H new ATOM 0 HG21 ILE A 64 -1.884 -5.317 -44.888 1.00 1.00 H new ATOM 0 HG22 ILE A 64 -0.427 -6.275 -45.245 1.00 1.00 H new ATOM 0 HG23 ILE A 64 -2.035 -6.910 -45.666 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -4.632 -5.739 -42.489 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -3.013 -5.142 -42.055 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -3.572 -5.051 -43.742 1.00 1.00 H new ATOM 378 N GLY A 65 1.373 -8.032 -43.245 1.00 1.00 N ATOM 379 CA GLY A 65 2.770 -7.947 -43.631 1.00 1.00 C ATOM 380 C GLY A 65 3.319 -9.274 -44.115 1.00 1.00 C ATOM 381 O GLY A 65 3.926 -9.351 -45.184 1.00 1.00 O ATOM 0 H GLY A 65 1.187 -7.832 -42.262 1.00 1.00 H new ATOM 0 HA2 GLY A 65 2.881 -7.202 -44.419 1.00 1.00 H new ATOM 0 HA3 GLY A 65 3.358 -7.602 -42.781 1.00 1.00 H new ATOM 385 N LEU A 66 3.109 -10.322 -43.326 1.00 1.00 N ATOM 386 CA LEU A 66 3.587 -11.654 -43.681 1.00 1.00 C ATOM 387 C LEU A 66 2.912 -12.154 -44.954 1.00 1.00 C ATOM 388 O LEU A 66 3.497 -12.922 -45.719 1.00 1.00 O ATOM 389 CB LEU A 66 3.327 -12.633 -42.534 1.00 1.00 C ATOM 390 CG LEU A 66 4.197 -12.456 -41.289 1.00 1.00 C ATOM 391 CD1 LEU A 66 3.784 -13.437 -40.204 1.00 1.00 C ATOM 392 CD2 LEU A 66 5.668 -12.632 -41.638 1.00 1.00 C ATOM 0 H LEU A 66 2.611 -10.275 -42.437 1.00 1.00 H new ATOM 0 HA LEU A 66 4.660 -11.592 -43.862 1.00 1.00 H new ATOM 0 HB2 LEU A 66 2.282 -12.545 -42.238 1.00 1.00 H new ATOM 0 HB3 LEU A 66 3.467 -13.647 -42.909 1.00 1.00 H new ATOM 0 HG LEU A 66 4.052 -11.445 -40.909 1.00 1.00 H new ATOM 0 HD11 LEU A 66 4.415 -13.295 -39.326 1.00 1.00 H new ATOM 0 HD12 LEU A 66 2.742 -13.264 -39.934 1.00 1.00 H new ATOM 0 HD13 LEU A 66 3.899 -14.456 -40.572 1.00 1.00 H new ATOM 0 HD21 LEU A 66 6.273 -12.503 -40.740 1.00 1.00 H new ATOM 0 HD22 LEU A 66 5.829 -13.631 -42.043 1.00 1.00 H new ATOM 0 HD23 LEU A 66 5.957 -11.888 -42.381 1.00 1.00 H new ATOM 404 N PHE A 67 1.679 -11.713 -45.176 1.00 1.00 N ATOM 405 CA PHE A 67 0.925 -12.112 -46.359 1.00 1.00 C ATOM 406 C PHE A 67 1.459 -11.412 -47.605 1.00 1.00 C ATOM 407 O PHE A 67 1.655 -12.039 -48.646 1.00 1.00 O ATOM 408 CB PHE A 67 -0.560 -11.791 -46.176 1.00 1.00 C ATOM 409 CG PHE A 67 -1.464 -12.628 -47.035 1.00 1.00 C ATOM 410 CD1 PHE A 67 -1.633 -13.979 -46.776 1.00 1.00 C ATOM 411 CD2 PHE A 67 -2.145 -12.064 -48.102 1.00 1.00 C ATOM 412 CE1 PHE A 67 -2.464 -14.752 -47.564 1.00 1.00 C ATOM 413 CE2 PHE A 67 -2.978 -12.832 -48.893 1.00 1.00 C ATOM 414 CZ PHE A 67 -3.137 -14.178 -48.625 1.00 1.00 C ATOM 0 H PHE A 67 1.180 -11.079 -44.552 1.00 1.00 H new ATOM 0 HA PHE A 67 1.043 -13.188 -46.489 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -0.829 -11.937 -45.130 1.00 1.00 H new ATOM 0 HB3 PHE A 67 -0.727 -10.738 -46.404 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -1.109 -14.433 -45.948 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -2.023 -11.013 -48.318 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -2.587 -15.804 -47.351 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -3.505 -12.380 -49.721 1.00 1.00 H new ATOM 0 HZ PHE A 67 -3.786 -14.780 -49.244 1.00 1.00 H new ATOM 424 N MET A 68 1.690 -10.108 -47.491 1.00 1.00 N ATOM 425 CA MET A 68 2.202 -9.323 -48.608 1.00 1.00 C ATOM 426 C MET A 68 3.665 -9.657 -48.883 1.00 1.00 C ATOM 427 O MET A 68 4.225 -9.243 -49.898 1.00 1.00 O ATOM 428 CB MET A 68 2.054 -7.828 -48.319 1.00 1.00 C ATOM 429 CG MET A 68 0.632 -7.414 -47.974 1.00 1.00 C ATOM 430 SD MET A 68 -0.335 -6.973 -49.431 1.00 1.00 S ATOM 431 CE MET A 68 -1.948 -7.600 -48.969 1.00 1.00 C ATOM 0 H MET A 68 1.531 -9.573 -46.637 1.00 1.00 H new ATOM 0 HA MET A 68 1.618 -9.574 -49.493 1.00 1.00 H new ATOM 0 HB2 MET A 68 2.713 -7.559 -47.493 1.00 1.00 H new ATOM 0 HB3 MET A 68 2.387 -7.263 -49.190 1.00 1.00 H new ATOM 0 HG2 MET A 68 0.137 -8.230 -47.448 1.00 1.00 H new ATOM 0 HG3 MET A 68 0.660 -6.565 -47.291 1.00 1.00 H new ATOM 0 HE1 MET A 68 -2.659 -7.402 -49.771 1.00 1.00 H new ATOM 0 HE2 MET A 68 -1.885 -8.674 -48.797 1.00 1.00 H new ATOM 0 HE3 MET A 68 -2.283 -7.105 -48.057 1.00 1.00 H new ATOM 441 N ARG A 69 4.277 -10.407 -47.973 1.00 1.00 N ATOM 442 CA ARG A 69 5.675 -10.795 -48.117 1.00 1.00 C ATOM 443 C ARG A 69 5.835 -11.860 -49.197 1.00 1.00 C ATOM 444 O ARG A 69 6.953 -12.218 -49.569 1.00 1.00 O ATOM 445 CB ARG A 69 6.221 -11.316 -46.786 1.00 1.00 C ATOM 446 CG ARG A 69 6.838 -10.235 -45.915 1.00 1.00 C ATOM 447 CD ARG A 69 8.112 -10.721 -45.242 1.00 1.00 C ATOM 448 NE ARG A 69 7.947 -12.047 -44.652 1.00 1.00 N ATOM 449 CZ ARG A 69 8.954 -12.766 -44.168 1.00 1.00 C ATOM 450 NH1 ARG A 69 10.191 -12.289 -44.203 1.00 1.00 N ATOM 451 NH2 ARG A 69 8.725 -13.965 -43.648 1.00 1.00 N ATOM 0 H ARG A 69 3.827 -10.758 -47.128 1.00 1.00 H new ATOM 0 HA ARG A 69 6.242 -9.913 -48.414 1.00 1.00 H new ATOM 0 HB2 ARG A 69 5.413 -11.797 -46.235 1.00 1.00 H new ATOM 0 HB3 ARG A 69 6.971 -12.082 -46.985 1.00 1.00 H new ATOM 0 HG2 ARG A 69 7.059 -9.358 -46.523 1.00 1.00 H new ATOM 0 HG3 ARG A 69 6.120 -9.924 -45.156 1.00 1.00 H new ATOM 0 HD2 ARG A 69 8.921 -10.747 -45.972 1.00 1.00 H new ATOM 0 HD3 ARG A 69 8.405 -10.013 -44.467 1.00 1.00 H new ATOM 0 HE ARG A 69 7.008 -12.442 -44.609 1.00 1.00 H new ATOM 0 HH11 ARG A 69 10.371 -11.368 -44.602 1.00 1.00 H new ATOM 0 HH12 ARG A 69 10.962 -12.843 -43.831 1.00 1.00 H new ATOM 0 HH21 ARG A 69 7.775 -14.336 -43.620 1.00 1.00 H new ATOM 0 HH22 ARG A 69 9.499 -14.516 -43.277 1.00 1.00 H new ATOM 465 N ARG A 70 4.711 -12.363 -49.697 1.00 1.00 N ATOM 466 CA ARG A 70 4.726 -13.389 -50.732 1.00 1.00 C ATOM 467 C ARG A 70 4.325 -12.804 -52.083 1.00 1.00 C ATOM 468 O ARG A 70 4.917 -13.131 -53.112 1.00 1.00 O ATOM 469 CB ARG A 70 3.783 -14.534 -50.359 1.00 1.00 C ATOM 470 CG ARG A 70 3.972 -15.041 -48.939 1.00 1.00 C ATOM 471 CD ARG A 70 5.290 -15.783 -48.784 1.00 1.00 C ATOM 472 NE ARG A 70 5.242 -17.116 -49.380 1.00 1.00 N ATOM 473 CZ ARG A 70 6.079 -18.096 -49.058 1.00 1.00 C ATOM 474 NH1 ARG A 70 7.023 -17.894 -48.149 1.00 1.00 N ATOM 475 NH2 ARG A 70 5.972 -19.281 -49.645 1.00 1.00 N ATOM 0 H ARG A 70 3.778 -12.076 -49.402 1.00 1.00 H new ATOM 0 HA ARG A 70 5.742 -13.776 -50.810 1.00 1.00 H new ATOM 0 HB2 ARG A 70 2.753 -14.200 -50.482 1.00 1.00 H new ATOM 0 HB3 ARG A 70 3.935 -15.360 -51.054 1.00 1.00 H new ATOM 0 HG2 ARG A 70 3.942 -14.201 -48.245 1.00 1.00 H new ATOM 0 HG3 ARG A 70 3.147 -15.703 -48.675 1.00 1.00 H new ATOM 0 HD2 ARG A 70 6.088 -15.206 -49.251 1.00 1.00 H new ATOM 0 HD3 ARG A 70 5.536 -15.868 -47.725 1.00 1.00 H new ATOM 0 HE ARG A 70 4.526 -17.305 -50.082 1.00 1.00 H new ATOM 0 HH11 ARG A 70 7.108 -16.984 -47.695 1.00 1.00 H new ATOM 0 HH12 ARG A 70 7.664 -18.648 -47.904 1.00 1.00 H new ATOM 0 HH21 ARG A 70 5.247 -19.440 -50.344 1.00 1.00 H new ATOM 0 HH22 ARG A 70 6.615 -20.033 -49.397 1.00 1.00 H new