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= -0.286 USER MOD Single : A 50 MET CE :methyl 152:sc= -0.139 (180deg=-0.76) USER MOD Single : A 68 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 96 N ILE A 46 -4.548 4.188 -15.489 1.00 1.00 N ATOM 97 CA ILE A 46 -3.651 4.973 -16.328 1.00 1.00 C ATOM 98 C ILE A 46 -2.806 4.072 -17.222 1.00 1.00 C ATOM 99 O ILE A 46 -2.161 4.540 -18.159 1.00 1.00 O ATOM 100 CB ILE A 46 -2.718 5.858 -15.481 1.00 1.00 C ATOM 101 CG1 ILE A 46 -3.537 6.797 -14.593 1.00 1.00 C ATOM 102 CG2 ILE A 46 -1.782 6.652 -16.379 1.00 1.00 C ATOM 103 CD1 ILE A 46 -2.734 7.425 -13.475 1.00 1.00 C ATOM 0 HA ILE A 46 -4.278 5.612 -16.949 1.00 1.00 H new ATOM 0 HB ILE A 46 -2.116 5.215 -14.839 1.00 1.00 H new ATOM 0 HG12 ILE A 46 -3.964 7.587 -15.211 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -4.371 6.242 -14.163 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -1.129 7.273 -15.766 1.00 1.00 H new ATOM 0 HG22 ILE A 46 -1.178 5.966 -16.972 1.00 1.00 H new ATOM 0 HG23 ILE A 46 -2.367 7.288 -17.043 1.00 1.00 H new ATOM 0 HD11 ILE A 46 -3.378 8.078 -12.887 1.00 1.00 H new ATOM 0 HD12 ILE A 46 -2.328 6.642 -12.834 1.00 1.00 H new ATOM 0 HD13 ILE A 46 -1.916 8.008 -13.898 1.00 1.00 H new ATOM 115 N ALA A 47 -2.817 2.777 -16.926 1.00 1.00 N ATOM 116 CA ALA A 47 -2.054 1.809 -17.705 1.00 1.00 C ATOM 117 C ALA A 47 -2.953 1.060 -18.682 1.00 1.00 C ATOM 118 O ALA A 47 -2.471 0.363 -19.576 1.00 1.00 O ATOM 119 CB ALA A 47 -1.344 0.831 -16.781 1.00 1.00 C ATOM 0 H ALA A 47 -3.346 2.374 -16.153 1.00 1.00 H new ATOM 0 HA ALA A 47 -1.307 2.353 -18.284 1.00 1.00 H new ATOM 0 HB1 ALA A 47 -0.778 0.114 -17.376 1.00 1.00 H new ATOM 0 HB2 ALA A 47 -0.664 1.377 -16.127 1.00 1.00 H new ATOM 0 HB3 ALA A 47 -2.081 0.301 -16.177 1.00 1.00 H new ATOM 125 N THR A 48 -4.262 1.206 -18.506 1.00 1.00 N ATOM 126 CA THR A 48 -5.229 0.543 -19.372 1.00 1.00 C ATOM 127 C THR A 48 -5.098 1.024 -20.812 1.00 1.00 C ATOM 128 O THR A 48 -4.899 0.227 -21.728 1.00 1.00 O ATOM 129 CB THR A 48 -6.672 0.783 -18.891 1.00 1.00 C ATOM 130 OG1 THR A 48 -6.976 2.182 -18.936 1.00 1.00 O ATOM 131 CG2 THR A 48 -6.865 0.262 -17.475 1.00 1.00 C ATOM 0 H THR A 48 -4.677 1.778 -17.771 1.00 1.00 H new ATOM 0 HA THR A 48 -5.013 -0.524 -19.328 1.00 1.00 H new ATOM 0 HB THR A 48 -7.347 0.243 -19.554 1.00 1.00 H new ATOM 0 HG1 THR A 48 -7.896 2.327 -18.630 1.00 1.00 H new ATOM 0 HG21 THR A 48 -7.892 0.443 -17.158 1.00 1.00 H new ATOM 0 HG22 THR A 48 -6.661 -0.808 -17.450 1.00 1.00 H new ATOM 0 HG23 THR A 48 -6.181 0.778 -16.801 1.00 1.00 H new ATOM 139 N GLY A 49 -5.210 2.335 -21.006 1.00 1.00 N ATOM 140 CA GLY A 49 -5.103 2.900 -22.339 1.00 1.00 C ATOM 141 C GLY A 49 -3.885 2.393 -23.086 1.00 1.00 C ATOM 142 O GLY A 49 -3.965 2.075 -24.273 1.00 1.00 O ATOM 0 H GLY A 49 -5.373 3.016 -20.264 1.00 1.00 H new ATOM 0 HA2 GLY A 49 -6.001 2.657 -22.907 1.00 1.00 H new ATOM 0 HA3 GLY A 49 -5.056 3.987 -22.267 1.00 1.00 H new ATOM 146 N MET A 50 -2.755 2.319 -22.392 1.00 1.00 N ATOM 147 CA MET A 50 -1.515 1.848 -22.999 1.00 1.00 C ATOM 148 C MET A 50 -1.655 0.404 -23.472 1.00 1.00 C ATOM 149 O MET A 50 -1.266 0.067 -24.590 1.00 1.00 O ATOM 150 CB MET A 50 -0.360 1.960 -22.002 1.00 1.00 C ATOM 151 CG MET A 50 0.280 3.339 -21.966 1.00 1.00 C ATOM 152 SD MET A 50 1.443 3.600 -23.319 1.00 1.00 S ATOM 153 CE MET A 50 0.471 4.640 -24.405 1.00 1.00 C ATOM 0 H MET A 50 -2.672 2.579 -21.409 1.00 1.00 H new ATOM 0 HA MET A 50 -1.302 2.476 -23.864 1.00 1.00 H new ATOM 0 HB2 MET A 50 -0.726 1.712 -21.006 1.00 1.00 H new ATOM 0 HB3 MET A 50 0.401 1.222 -22.255 1.00 1.00 H new ATOM 0 HG2 MET A 50 -0.500 4.099 -22.011 1.00 1.00 H new ATOM 0 HG3 MET A 50 0.798 3.470 -21.016 1.00 1.00 H new ATOM 0 HE1 MET A 50 1.135 5.276 -24.990 1.00 1.00 H new ATOM 0 HE2 MET A 50 -0.118 4.015 -25.076 1.00 1.00 H new ATOM 0 HE3 MET A 50 -0.197 5.263 -23.810 1.00 1.00 H new ATOM 163 N VAL A 51 -2.213 -0.444 -22.614 1.00 1.00 N ATOM 164 CA VAL A 51 -2.405 -1.850 -22.945 1.00 1.00 C ATOM 165 C VAL A 51 -3.226 -2.008 -24.220 1.00 1.00 C ATOM 166 O VAL A 51 -2.776 -2.618 -25.189 1.00 1.00 O ATOM 167 CB VAL A 51 -3.106 -2.606 -21.800 1.00 1.00 C ATOM 168 CG1 VAL A 51 -3.166 -4.096 -22.100 1.00 1.00 C ATOM 169 CG2 VAL A 51 -2.396 -2.348 -20.479 1.00 1.00 C ATOM 0 H VAL A 51 -2.540 -0.181 -21.684 1.00 1.00 H new ATOM 0 HA VAL A 51 -1.414 -2.276 -23.099 1.00 1.00 H new ATOM 0 HB VAL A 51 -4.128 -2.236 -21.716 1.00 1.00 H new ATOM 0 HG11 VAL A 51 -3.665 -4.613 -21.280 1.00 1.00 H new ATOM 0 HG12 VAL A 51 -3.722 -4.259 -23.023 1.00 1.00 H new ATOM 0 HG13 VAL A 51 -2.154 -4.486 -22.212 1.00 1.00 H new ATOM 0 HG21 VAL A 51 -2.904 -2.889 -19.681 1.00 1.00 H new ATOM 0 HG22 VAL A 51 -1.363 -2.689 -20.548 1.00 1.00 H new ATOM 0 HG23 VAL A 51 -2.412 -1.280 -20.260 1.00 1.00 H new ATOM 179 N GLY A 52 -4.434 -1.452 -24.212 1.00 1.00 N ATOM 180 CA GLY A 52 -5.299 -1.542 -25.374 1.00 1.00 C ATOM 181 C GLY A 52 -4.596 -1.135 -26.653 1.00 1.00 C ATOM 182 O GLY A 52 -4.739 -1.791 -27.684 1.00 1.00 O ATOM 0 H GLY A 52 -4.829 -0.941 -23.422 1.00 1.00 H new ATOM 0 HA2 GLY A 52 -5.664 -2.564 -25.473 1.00 1.00 H new ATOM 0 HA3 GLY A 52 -6.171 -0.906 -25.224 1.00 1.00 H new ATOM 186 N ALA A 53 -3.835 -0.047 -26.588 1.00 1.00 N ATOM 187 CA ALA A 53 -3.107 0.447 -27.750 1.00 1.00 C ATOM 188 C ALA A 53 -1.931 -0.462 -28.088 1.00 1.00 C ATOM 189 O ALA A 53 -1.588 -0.642 -29.257 1.00 1.00 O ATOM 190 CB ALA A 53 -2.624 1.869 -27.505 1.00 1.00 C ATOM 0 H ALA A 53 -3.707 0.509 -25.742 1.00 1.00 H new ATOM 0 HA ALA A 53 -3.788 0.448 -28.601 1.00 1.00 H new ATOM 0 HB1 ALA A 53 -2.082 2.225 -28.381 1.00 1.00 H new ATOM 0 HB2 ALA A 53 -3.480 2.517 -27.320 1.00 1.00 H new ATOM 0 HB3 ALA A 53 -1.963 1.885 -26.638 1.00 1.00 H new ATOM 196 N LEU A 54 -1.316 -1.033 -27.059 1.00 1.00 N ATOM 197 CA LEU A 54 -0.177 -1.925 -27.247 1.00 1.00 C ATOM 198 C LEU A 54 -0.558 -3.119 -28.116 1.00 1.00 C ATOM 199 O LEU A 54 0.144 -3.454 -29.072 1.00 1.00 O ATOM 200 CB LEU A 54 0.345 -2.411 -25.893 1.00 1.00 C ATOM 201 CG LEU A 54 1.427 -1.549 -25.243 1.00 1.00 C ATOM 202 CD1 LEU A 54 1.511 -1.834 -23.751 1.00 1.00 C ATOM 203 CD2 LEU A 54 2.774 -1.791 -25.909 1.00 1.00 C ATOM 0 H LEU A 54 -1.587 -0.894 -26.085 1.00 1.00 H new ATOM 0 HA LEU A 54 0.610 -1.367 -27.754 1.00 1.00 H new ATOM 0 HB2 LEU A 54 -0.498 -2.481 -25.205 1.00 1.00 H new ATOM 0 HB3 LEU A 54 0.739 -3.420 -26.019 1.00 1.00 H new ATOM 0 HG LEU A 54 1.160 -0.501 -25.379 1.00 1.00 H new ATOM 0 HD11 LEU A 54 2.286 -1.211 -23.305 1.00 1.00 H new ATOM 0 HD12 LEU A 54 0.552 -1.610 -23.283 1.00 1.00 H new ATOM 0 HD13 LEU A 54 1.755 -2.885 -23.594 1.00 1.00 H new ATOM 0 HD21 LEU A 54 3.532 -1.169 -25.433 1.00 1.00 H new ATOM 0 HD22 LEU A 54 3.048 -2.841 -25.805 1.00 1.00 H new ATOM 0 HD23 LEU A 54 2.708 -1.537 -26.967 1.00 1.00 H new ATOM 215 N LEU A 55 -1.673 -3.757 -27.780 1.00 1.00 N ATOM 216 CA LEU A 55 -2.150 -4.913 -28.532 1.00 1.00 C ATOM 217 C LEU A 55 -2.604 -4.504 -29.929 1.00 1.00 C ATOM 218 O LEU A 55 -2.224 -5.124 -30.924 1.00 1.00 O ATOM 219 CB LEU A 55 -3.301 -5.591 -27.787 1.00 1.00 C ATOM 220 CG LEU A 55 -3.168 -5.661 -26.265 1.00 1.00 C ATOM 221 CD1 LEU A 55 -4.199 -6.614 -25.682 1.00 1.00 C ATOM 222 CD2 LEU A 55 -1.761 -6.090 -25.873 1.00 1.00 C ATOM 0 H LEU A 55 -2.264 -3.494 -26.992 1.00 1.00 H new ATOM 0 HA LEU A 55 -1.324 -5.618 -28.630 1.00 1.00 H new ATOM 0 HB2 LEU A 55 -4.224 -5.063 -28.027 1.00 1.00 H new ATOM 0 HB3 LEU A 55 -3.407 -6.606 -28.169 1.00 1.00 H new ATOM 0 HG LEU A 55 -3.351 -4.667 -25.857 1.00 1.00 H new ATOM 0 HD11 LEU A 55 -4.089 -6.651 -24.598 1.00 1.00 H new ATOM 0 HD12 LEU A 55 -5.200 -6.265 -25.933 1.00 1.00 H new ATOM 0 HD13 LEU A 55 -4.048 -7.611 -26.096 1.00 1.00 H new ATOM 0 HD21 LEU A 55 -1.684 -6.135 -24.787 1.00 1.00 H new ATOM 0 HD22 LEU A 55 -1.550 -7.074 -26.293 1.00 1.00 H new ATOM 0 HD23 LEU A 55 -1.040 -5.369 -26.259 1.00 1.00 H new ATOM 234 N LEU A 56 -3.417 -3.456 -29.999 1.00 1.00 N ATOM 235 CA LEU A 56 -3.924 -2.963 -31.275 1.00 1.00 C ATOM 236 C LEU A 56 -2.785 -2.752 -32.267 1.00 1.00 C ATOM 237 O LEU A 56 -2.766 -3.350 -33.344 1.00 1.00 O ATOM 238 CB LEU A 56 -4.688 -1.654 -31.072 1.00 1.00 C ATOM 239 CG LEU A 56 -5.836 -1.388 -32.046 1.00 1.00 C ATOM 240 CD1 LEU A 56 -7.042 -2.245 -31.696 1.00 1.00 C ATOM 241 CD2 LEU A 56 -6.208 0.087 -32.043 1.00 1.00 C ATOM 0 H LEU A 56 -3.740 -2.931 -29.186 1.00 1.00 H new ATOM 0 HA LEU A 56 -4.603 -3.712 -31.682 1.00 1.00 H new ATOM 0 HB2 LEU A 56 -5.089 -1.644 -30.058 1.00 1.00 H new ATOM 0 HB3 LEU A 56 -3.980 -0.829 -31.143 1.00 1.00 H new ATOM 0 HG LEU A 56 -5.505 -1.656 -33.049 1.00 1.00 H new ATOM 0 HD11 LEU A 56 -7.849 -2.042 -32.400 1.00 1.00 H new ATOM 0 HD12 LEU A 56 -6.768 -3.299 -31.752 1.00 1.00 H new ATOM 0 HD13 LEU A 56 -7.375 -2.010 -30.685 1.00 1.00 H new ATOM 0 HD21 LEU A 56 -7.027 0.257 -32.742 1.00 1.00 H new ATOM 0 HD22 LEU A 56 -6.519 0.382 -31.041 1.00 1.00 H new ATOM 0 HD23 LEU A 56 -5.345 0.681 -32.344 1.00 1.00 H new ATOM 253 N LEU A 57 -1.835 -1.900 -31.898 1.00 1.00 N ATOM 254 CA LEU A 57 -0.691 -1.611 -32.755 1.00 1.00 C ATOM 255 C LEU A 57 0.039 -2.893 -33.140 1.00 1.00 C ATOM 256 O LEU A 57 0.414 -3.083 -34.298 1.00 1.00 O ATOM 257 CB LEU A 57 0.272 -0.656 -32.048 1.00 1.00 C ATOM 258 CG LEU A 57 -0.261 0.749 -31.766 1.00 1.00 C ATOM 259 CD1 LEU A 57 0.821 1.617 -31.143 1.00 1.00 C ATOM 260 CD2 LEU A 57 -0.788 1.386 -33.044 1.00 1.00 C ATOM 0 H LEU A 57 -1.834 -1.397 -31.011 1.00 1.00 H new ATOM 0 HA LEU A 57 -1.061 -1.138 -33.665 1.00 1.00 H new ATOM 0 HB2 LEU A 57 0.569 -1.107 -31.101 1.00 1.00 H new ATOM 0 HB3 LEU A 57 1.173 -0.566 -32.655 1.00 1.00 H new ATOM 0 HG LEU A 57 -1.085 0.668 -31.057 1.00 1.00 H new ATOM 0 HD11 LEU A 57 0.422 2.613 -30.950 1.00 1.00 H new ATOM 0 HD12 LEU A 57 1.151 1.170 -30.205 1.00 1.00 H new ATOM 0 HD13 LEU A 57 1.667 1.691 -31.827 1.00 1.00 H new ATOM 0 HD21 LEU A 57 -1.163 2.385 -32.824 1.00 1.00 H new ATOM 0 HD22 LEU A 57 0.017 1.453 -33.776 1.00 1.00 H new ATOM 0 HD23 LEU A 57 -1.596 0.776 -33.448 1.00 1.00 H new ATOM 272 N LEU A 58 0.235 -3.773 -32.164 1.00 1.00 N ATOM 273 CA LEU A 58 0.920 -5.039 -32.400 1.00 1.00 C ATOM 274 C LEU A 58 0.249 -5.819 -33.526 1.00 1.00 C ATOM 275 O LEU A 58 0.908 -6.265 -34.465 1.00 1.00 O ATOM 276 CB LEU A 58 0.937 -5.879 -31.122 1.00 1.00 C ATOM 277 CG LEU A 58 2.138 -5.671 -30.199 1.00 1.00 C ATOM 278 CD1 LEU A 58 1.966 -6.465 -28.913 1.00 1.00 C ATOM 279 CD2 LEU A 58 3.427 -6.066 -30.904 1.00 1.00 C ATOM 0 H LEU A 58 -0.071 -3.633 -31.201 1.00 1.00 H new ATOM 0 HA LEU A 58 1.946 -4.819 -32.696 1.00 1.00 H new ATOM 0 HB2 LEU A 58 0.029 -5.665 -30.558 1.00 1.00 H new ATOM 0 HB3 LEU A 58 0.897 -6.932 -31.402 1.00 1.00 H new ATOM 0 HG LEU A 58 2.197 -4.613 -29.943 1.00 1.00 H new ATOM 0 HD11 LEU A 58 2.830 -6.305 -28.268 1.00 1.00 H new ATOM 0 HD12 LEU A 58 1.064 -6.134 -28.399 1.00 1.00 H new ATOM 0 HD13 LEU A 58 1.881 -7.526 -29.149 1.00 1.00 H new ATOM 0 HD21 LEU A 58 4.271 -5.911 -30.232 1.00 1.00 H new ATOM 0 HD22 LEU A 58 3.378 -7.117 -31.190 1.00 1.00 H new ATOM 0 HD23 LEU A 58 3.556 -5.453 -31.796 1.00 1.00 H new ATOM 291 N VAL A 59 -1.067 -5.979 -33.426 1.00 1.00 N ATOM 292 CA VAL A 59 -1.829 -6.701 -34.438 1.00 1.00 C ATOM 293 C VAL A 59 -1.816 -5.958 -35.770 1.00 1.00 C ATOM 294 O VAL A 59 -1.567 -6.550 -36.820 1.00 1.00 O ATOM 295 CB VAL A 59 -3.288 -6.915 -33.996 1.00 1.00 C ATOM 296 CG1 VAL A 59 -4.009 -7.842 -34.962 1.00 1.00 C ATOM 297 CG2 VAL A 59 -3.340 -7.465 -32.578 1.00 1.00 C ATOM 0 H VAL A 59 -1.628 -5.618 -32.654 1.00 1.00 H new ATOM 0 HA VAL A 59 -1.349 -7.672 -34.562 1.00 1.00 H new ATOM 0 HB VAL A 59 -3.797 -5.951 -34.007 1.00 1.00 H new ATOM 0 HG11 VAL A 59 -5.039 -7.981 -34.633 1.00 1.00 H new ATOM 0 HG12 VAL A 59 -4.003 -7.403 -35.960 1.00 1.00 H new ATOM 0 HG13 VAL A 59 -3.503 -8.807 -34.987 1.00 1.00 H new ATOM 0 HG21 VAL A 59 -4.379 -7.610 -32.282 1.00 1.00 H new ATOM 0 HG22 VAL A 59 -2.815 -8.419 -32.538 1.00 1.00 H new ATOM 0 HG23 VAL A 59 -2.864 -6.760 -31.897 1.00 1.00 H new ATOM 307 N VAL A 60 -2.087 -4.658 -35.718 1.00 1.00 N ATOM 308 CA VAL A 60 -2.105 -3.833 -36.920 1.00 1.00 C ATOM 309 C VAL A 60 -0.793 -3.950 -37.688 1.00 1.00 C ATOM 310 O VAL A 60 -0.781 -4.310 -38.864 1.00 1.00 O ATOM 311 CB VAL A 60 -2.358 -2.352 -36.580 1.00 1.00 C ATOM 312 CG1 VAL A 60 -2.337 -1.503 -37.842 1.00 1.00 C ATOM 313 CG2 VAL A 60 -3.678 -2.193 -35.842 1.00 1.00 C ATOM 0 H VAL A 60 -2.297 -4.153 -34.857 1.00 1.00 H new ATOM 0 HA VAL A 60 -2.921 -4.200 -37.543 1.00 1.00 H new ATOM 0 HB VAL A 60 -1.558 -2.006 -35.925 1.00 1.00 H new ATOM 0 HG11 VAL A 60 -2.518 -0.460 -37.582 1.00 1.00 H new ATOM 0 HG12 VAL A 60 -1.364 -1.593 -38.325 1.00 1.00 H new ATOM 0 HG13 VAL A 60 -3.114 -1.846 -38.525 1.00 1.00 H new ATOM 0 HG21 VAL A 60 -3.841 -1.141 -35.610 1.00 1.00 H new ATOM 0 HG22 VAL A 60 -4.492 -2.556 -36.470 1.00 1.00 H new ATOM 0 HG23 VAL A 60 -3.649 -2.768 -34.917 1.00 1.00 H new ATOM 323 N ALA A 61 0.310 -3.644 -37.013 1.00 1.00 N ATOM 324 CA ALA A 61 1.628 -3.717 -37.631 1.00 1.00 C ATOM 325 C ALA A 61 1.953 -5.143 -38.064 1.00 1.00 C ATOM 326 O ALA A 61 2.630 -5.358 -39.070 1.00 1.00 O ATOM 327 CB ALA A 61 2.690 -3.200 -36.672 1.00 1.00 C ATOM 0 H ALA A 61 0.317 -3.343 -36.038 1.00 1.00 H new ATOM 0 HA ALA A 61 1.620 -3.088 -38.521 1.00 1.00 H new ATOM 0 HB1 ALA A 61 3.669 -3.260 -37.147 1.00 1.00 H new ATOM 0 HB2 ALA A 61 2.475 -2.163 -36.415 1.00 1.00 H new ATOM 0 HB3 ALA A 61 2.688 -3.806 -35.766 1.00 1.00 H new ATOM 333 N LEU A 62 1.468 -6.114 -37.298 1.00 1.00 N ATOM 334 CA LEU A 62 1.707 -7.520 -37.603 1.00 1.00 C ATOM 335 C LEU A 62 1.042 -7.913 -38.918 1.00 1.00 C ATOM 336 O LEU A 62 1.710 -8.332 -39.863 1.00 1.00 O ATOM 337 CB LEU A 62 1.184 -8.404 -36.470 1.00 1.00 C ATOM 338 CG LEU A 62 2.178 -8.721 -35.352 1.00 1.00 C ATOM 339 CD1 LEU A 62 1.481 -9.435 -34.204 1.00 1.00 C ATOM 340 CD2 LEU A 62 3.330 -9.560 -35.884 1.00 1.00 C ATOM 0 H LEU A 62 0.907 -5.953 -36.461 1.00 1.00 H new ATOM 0 HA LEU A 62 2.782 -7.667 -37.703 1.00 1.00 H new ATOM 0 HB2 LEU A 62 0.314 -7.917 -36.028 1.00 1.00 H new ATOM 0 HB3 LEU A 62 0.839 -9.345 -36.900 1.00 1.00 H new ATOM 0 HG LEU A 62 2.583 -7.782 -34.976 1.00 1.00 H new ATOM 0 HD11 LEU A 62 2.204 -9.652 -33.418 1.00 1.00 H new ATOM 0 HD12 LEU A 62 0.692 -8.798 -33.805 1.00 1.00 H new ATOM 0 HD13 LEU A 62 1.047 -10.367 -34.565 1.00 1.00 H new ATOM 0 HD21 LEU A 62 4.027 -9.776 -35.074 1.00 1.00 H new ATOM 0 HD22 LEU A 62 2.943 -10.495 -36.288 1.00 1.00 H new ATOM 0 HD23 LEU A 62 3.847 -9.011 -36.671 1.00 1.00 H new ATOM 352 N GLY A 63 -0.279 -7.773 -38.973 1.00 1.00 N ATOM 353 CA GLY A 63 -1.013 -8.114 -40.178 1.00 1.00 C ATOM 354 C GLY A 63 -0.446 -7.440 -41.411 1.00 1.00 C ATOM 355 O GLY A 63 -0.239 -8.085 -42.439 1.00 1.00 O ATOM 0 H GLY A 63 -0.854 -7.429 -38.204 1.00 1.00 H new ATOM 0 HA2 GLY A 63 -0.995 -9.195 -40.317 1.00 1.00 H new ATOM 0 HA3 GLY A 63 -2.057 -7.826 -40.058 1.00 1.00 H new ATOM 359 N ILE A 64 -0.197 -6.138 -41.310 1.00 1.00 N ATOM 360 CA ILE A 64 0.347 -5.376 -42.428 1.00 1.00 C ATOM 361 C ILE A 64 1.771 -5.815 -42.751 1.00 1.00 C ATOM 362 O ILE A 64 2.138 -5.958 -43.917 1.00 1.00 O ATOM 363 CB ILE A 64 0.342 -3.865 -42.133 1.00 1.00 C ATOM 364 CG1 ILE A 64 -1.080 -3.386 -41.834 1.00 1.00 C ATOM 365 CG2 ILE A 64 0.930 -3.095 -43.307 1.00 1.00 C ATOM 366 CD1 ILE A 64 -1.149 -1.946 -41.376 1.00 1.00 C ATOM 0 H ILE A 64 -0.363 -5.589 -40.466 1.00 1.00 H new ATOM 0 HA ILE A 64 -0.295 -5.573 -43.287 1.00 1.00 H new ATOM 0 HB ILE A 64 0.960 -3.679 -41.255 1.00 1.00 H new ATOM 0 HG12 ILE A 64 -1.690 -3.504 -42.730 1.00 1.00 H new ATOM 0 HG13 ILE A 64 -1.516 -4.024 -41.065 1.00 1.00 H new ATOM 0 HG21 ILE A 64 0.920 -2.028 -43.084 1.00 1.00 H new ATOM 0 HG22 ILE A 64 1.956 -3.420 -43.478 1.00 1.00 H new ATOM 0 HG23 ILE A 64 0.336 -3.284 -44.201 1.00 1.00 H new ATOM 0 HD11 ILE A 64 -2.187 -1.675 -41.182 1.00 1.00 H new ATOM 0 HD12 ILE A 64 -0.566 -1.826 -40.463 1.00 1.00 H new ATOM 0 HD13 ILE A 64 -0.744 -1.297 -42.153 1.00 1.00 H new ATOM 378 N GLY A 65 2.569 -6.030 -41.710 1.00 1.00 N ATOM 379 CA GLY A 65 3.944 -6.453 -41.904 1.00 1.00 C ATOM 380 C GLY A 65 4.044 -7.800 -42.593 1.00 1.00 C ATOM 381 O GLY A 65 4.796 -7.958 -43.556 1.00 1.00 O ATOM 0 H GLY A 65 2.288 -5.919 -40.736 1.00 1.00 H new ATOM 0 HA2 GLY A 65 4.471 -5.705 -42.497 1.00 1.00 H new ATOM 0 HA3 GLY A 65 4.445 -6.505 -40.937 1.00 1.00 H new ATOM 385 N LEU A 66 3.287 -8.773 -42.099 1.00 1.00 N ATOM 386 CA LEU A 66 3.294 -10.114 -42.673 1.00 1.00 C ATOM 387 C LEU A 66 2.751 -10.098 -44.099 1.00 1.00 C ATOM 388 O LEU A 66 3.167 -10.894 -44.941 1.00 1.00 O ATOM 389 CB LEU A 66 2.462 -11.064 -41.810 1.00 1.00 C ATOM 390 CG LEU A 66 3.165 -11.642 -40.581 1.00 1.00 C ATOM 391 CD1 LEU A 66 2.155 -11.965 -39.491 1.00 1.00 C ATOM 392 CD2 LEU A 66 3.961 -12.884 -40.956 1.00 1.00 C ATOM 0 H LEU A 66 2.660 -8.659 -41.302 1.00 1.00 H new ATOM 0 HA LEU A 66 4.325 -10.466 -42.699 1.00 1.00 H new ATOM 0 HB2 LEU A 66 1.570 -10.534 -41.478 1.00 1.00 H new ATOM 0 HB3 LEU A 66 2.127 -11.892 -42.435 1.00 1.00 H new ATOM 0 HG LEU A 66 3.857 -10.893 -40.197 1.00 1.00 H new ATOM 0 HD11 LEU A 66 2.674 -12.375 -38.624 1.00 1.00 H new ATOM 0 HD12 LEU A 66 1.628 -11.055 -39.202 1.00 1.00 H new ATOM 0 HD13 LEU A 66 1.438 -12.696 -39.864 1.00 1.00 H new ATOM 0 HD21 LEU A 66 4.454 -13.281 -40.069 1.00 1.00 H new ATOM 0 HD22 LEU A 66 3.288 -13.638 -41.365 1.00 1.00 H new ATOM 0 HD23 LEU A 66 4.711 -12.624 -41.703 1.00 1.00 H new ATOM 404 N PHE A 67 1.823 -9.185 -44.363 1.00 1.00 N ATOM 405 CA PHE A 67 1.224 -9.064 -45.687 1.00 1.00 C ATOM 406 C PHE A 67 2.195 -8.409 -46.665 1.00 1.00 C ATOM 407 O PHE A 67 2.376 -8.882 -47.787 1.00 1.00 O ATOM 408 CB PHE A 67 -0.069 -8.250 -45.613 1.00 1.00 C ATOM 409 CG PHE A 67 -1.030 -8.548 -46.728 1.00 1.00 C ATOM 410 CD1 PHE A 67 -1.677 -9.772 -46.794 1.00 1.00 C ATOM 411 CD2 PHE A 67 -1.287 -7.605 -47.710 1.00 1.00 C ATOM 412 CE1 PHE A 67 -2.561 -10.049 -47.819 1.00 1.00 C ATOM 413 CE2 PHE A 67 -2.170 -7.877 -48.738 1.00 1.00 C ATOM 414 CZ PHE A 67 -2.809 -9.100 -48.792 1.00 1.00 C ATOM 0 H PHE A 67 1.469 -8.518 -43.678 1.00 1.00 H new ATOM 0 HA PHE A 67 0.994 -10.067 -46.047 1.00 1.00 H new ATOM 0 HB2 PHE A 67 -0.559 -8.447 -44.659 1.00 1.00 H new ATOM 0 HB3 PHE A 67 0.178 -7.188 -45.631 1.00 1.00 H new ATOM 0 HD1 PHE A 67 -1.488 -10.517 -46.036 1.00 1.00 H new ATOM 0 HD2 PHE A 67 -0.792 -6.646 -47.672 1.00 1.00 H new ATOM 0 HE1 PHE A 67 -3.058 -11.007 -47.860 1.00 1.00 H new ATOM 0 HE2 PHE A 67 -2.360 -7.134 -49.498 1.00 1.00 H new ATOM 0 HZ PHE A 67 -3.501 -9.314 -49.593 1.00 1.00 H new ATOM 424 N MET A 68 2.818 -7.318 -46.231 1.00 1.00 N ATOM 425 CA MET A 68 3.771 -6.599 -47.067 1.00 1.00 C ATOM 426 C MET A 68 5.065 -7.392 -47.223 1.00 1.00 C ATOM 427 O MET A 68 5.923 -7.045 -48.034 1.00 1.00 O ATOM 428 CB MET A 68 4.071 -5.223 -46.468 1.00 1.00 C ATOM 429 CG MET A 68 2.830 -4.379 -46.233 1.00 1.00 C ATOM 430 SD MET A 68 2.376 -3.394 -47.674 1.00 1.00 S ATOM 431 CE MET A 68 0.589 -3.463 -47.583 1.00 1.00 C ATOM 0 H MET A 68 2.680 -6.913 -45.305 1.00 1.00 H new ATOM 0 HA MET A 68 3.325 -6.469 -48.053 1.00 1.00 H new ATOM 0 HB2 MET A 68 4.596 -5.354 -45.522 1.00 1.00 H new ATOM 0 HB3 MET A 68 4.745 -4.685 -47.134 1.00 1.00 H new ATOM 0 HG2 MET A 68 1.998 -5.030 -45.966 1.00 1.00 H new ATOM 0 HG3 MET A 68 3.001 -3.717 -45.384 1.00 1.00 H new ATOM 0 HE1 MET A 68 0.160 -2.898 -48.411 1.00 1.00 H new ATOM 0 HE2 MET A 68 0.261 -4.501 -47.644 1.00 1.00 H new ATOM 0 HE3 MET A 68 0.256 -3.032 -46.639 1.00 1.00 H new ATOM 441 N ARG A 69 5.198 -8.457 -46.440 1.00 1.00 N ATOM 442 CA ARG A 69 6.388 -9.299 -46.491 1.00 1.00 C ATOM 443 C ARG A 69 6.271 -10.339 -47.601 1.00 1.00 C ATOM 444 O ARG A 69 7.228 -11.054 -47.898 1.00 1.00 O ATOM 445 CB ARG A 69 6.604 -9.995 -45.146 1.00 1.00 C ATOM 446 CG ARG A 69 7.407 -9.170 -44.154 1.00 1.00 C ATOM 447 CD ARG A 69 7.216 -9.668 -42.730 1.00 1.00 C ATOM 448 NE ARG A 69 7.653 -11.052 -42.572 1.00 1.00 N ATOM 449 CZ ARG A 69 7.671 -11.688 -41.405 1.00 1.00 C ATOM 450 NH1 ARG A 69 7.278 -11.067 -40.302 1.00 1.00 N ATOM 451 NH2 ARG A 69 8.082 -12.948 -41.342 1.00 1.00 N ATOM 0 H ARG A 69 4.497 -8.758 -45.763 1.00 1.00 H new ATOM 0 HA ARG A 69 7.245 -8.661 -46.704 1.00 1.00 H new ATOM 0 HB2 ARG A 69 5.634 -10.230 -44.708 1.00 1.00 H new ATOM 0 HB3 ARG A 69 7.115 -10.943 -45.315 1.00 1.00 H new ATOM 0 HG2 ARG A 69 8.464 -9.212 -44.416 1.00 1.00 H new ATOM 0 HG3 ARG A 69 7.104 -8.125 -44.219 1.00 1.00 H new ATOM 0 HD2 ARG A 69 7.775 -9.031 -42.045 1.00 1.00 H new ATOM 0 HD3 ARG A 69 6.164 -9.586 -42.455 1.00 1.00 H new ATOM 0 HE ARG A 69 7.961 -11.558 -43.402 1.00 1.00 H new ATOM 0 HH11 ARG A 69 6.961 -10.099 -40.347 1.00 1.00 H new ATOM 0 HH12 ARG A 69 7.293 -11.557 -39.408 1.00 1.00 H new ATOM 0 HH21 ARG A 69 8.384 -13.429 -42.189 1.00 1.00 H new ATOM 0 HH22 ARG A 69 8.096 -13.436 -40.446 1.00 1.00 H new ATOM 465 N ARG A 70 5.092 -10.417 -48.210 1.00 1.00 N ATOM 466 CA ARG A 70 4.850 -11.370 -49.286 1.00 1.00 C ATOM 467 C ARG A 70 4.513 -10.648 -50.587 1.00 1.00 C ATOM 468 O ARG A 70 4.980 -11.031 -51.660 1.00 1.00 O ATOM 469 CB ARG A 70 3.711 -12.319 -48.907 1.00 1.00 C ATOM 470 CG ARG A 70 3.863 -12.933 -47.525 1.00 1.00 C ATOM 471 CD ARG A 70 2.966 -14.149 -47.353 1.00 1.00 C ATOM 472 NE ARG A 70 3.442 -15.034 -46.294 1.00 1.00 N ATOM 473 CZ ARG A 70 2.739 -16.056 -45.819 1.00 1.00 C ATOM 474 NH1 ARG A 70 1.535 -16.321 -46.308 1.00 1.00 N ATOM 475 NH2 ARG A 70 3.240 -16.817 -44.854 1.00 1.00 N ATOM 0 H ARG A 70 4.290 -9.832 -47.976 1.00 1.00 H new ATOM 0 HA ARG A 70 5.761 -11.948 -49.438 1.00 1.00 H new ATOM 0 HB2 ARG A 70 2.767 -11.776 -48.952 1.00 1.00 H new ATOM 0 HB3 ARG A 70 3.654 -13.118 -49.646 1.00 1.00 H new ATOM 0 HG2 ARG A 70 4.902 -13.221 -47.366 1.00 1.00 H new ATOM 0 HG3 ARG A 70 3.619 -12.189 -46.767 1.00 1.00 H new ATOM 0 HD2 ARG A 70 1.952 -13.822 -47.124 1.00 1.00 H new ATOM 0 HD3 ARG A 70 2.918 -14.700 -48.292 1.00 1.00 H new ATOM 0 HE ARG A 70 4.365 -14.858 -45.897 1.00 1.00 H new ATOM 0 HH11 ARG A 70 1.147 -15.739 -47.051 1.00 1.00 H new ATOM 0 HH12 ARG A 70 0.997 -17.106 -45.941 1.00 1.00 H new ATOM 0 HH21 ARG A 70 4.166 -16.617 -44.476 1.00 1.00 H new ATOM 0 HH22 ARG A 70 2.699 -17.601 -44.490 1.00 1.00 H new