USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 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 7 HIS : no HE2:sc= 0.166 K(o=0.12,f=-1.6) USER MOD Set 1.2: A 8 ASN : amide:sc= 0.0779 K(o=0.12,f=-0.66) USER MOD Set 1.3: A 11 LYS NZ :NH3+ -129:sc= -0.127 (180deg=-1.41) USER MOD Single : A 4 GLN : amide:sc= -0.577 K(o=-0.58,f=-1.2) USER MOD Single : A 6 MET CE :methyl 153:sc= -0.026 (180deg=-0.0506) USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.291 F(o=-1.3,f=-0.29) USER MOD Single : A 14 ASN : amide:sc= -0.488 K(o=-0.49,f=-4.4!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.197 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= -0.444 (180deg=-0.474) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -0.559 (180deg=-0.781) USER MOD Single : A 27 GLN : amide:sc= -0.726 X(o=-0.73,f=-0.57) USER MOD Single : A 30 HIS : no HE2:sc= -3.44 K(o=-3.4,f=-7!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.677 -20.591 0.837 1.00 0.00 C HETATM 2 O ACE A 1 -0.913 -21.062 1.661 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.872 -21.404 0.331 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.796 -20.875 0.563 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.791 -21.537 -0.748 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.881 -22.379 0.817 1.00 0.00 H new ATOM 7 N GLU A 2 -1.518 -19.374 0.345 1.00 0.00 N ATOM 8 CA GLU A 2 -0.368 -18.502 0.787 1.00 0.00 C ATOM 9 C GLU A 2 -0.820 -17.038 0.968 1.00 0.00 C ATOM 10 O GLU A 2 -0.516 -16.427 1.979 1.00 0.00 O ATOM 11 CB GLU A 2 0.812 -18.574 -0.221 1.00 0.00 C ATOM 12 CG GLU A 2 0.339 -18.476 -1.695 1.00 0.00 C ATOM 13 CD GLU A 2 0.779 -17.138 -2.320 1.00 0.00 C ATOM 14 OE1 GLU A 2 1.972 -16.934 -2.478 1.00 0.00 O ATOM 15 OE2 GLU A 2 -0.089 -16.335 -2.625 1.00 0.00 O ATOM 0 H GLU A 2 -2.137 -18.947 -0.345 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.023 -18.881 1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.513 -17.766 -0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.352 -19.510 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.751 -19.305 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.746 -18.565 -1.741 1.00 0.00 H new ATOM 22 N ILE A 3 -1.526 -16.468 -0.011 1.00 0.00 N ATOM 23 CA ILE A 3 -1.998 -15.028 0.061 1.00 0.00 C ATOM 24 C ILE A 3 -0.785 -14.068 0.241 1.00 0.00 C ATOM 25 O ILE A 3 -0.913 -12.980 0.777 1.00 0.00 O ATOM 26 CB ILE A 3 -3.032 -14.833 1.205 1.00 0.00 C ATOM 27 CG1 ILE A 3 -3.966 -16.059 1.290 1.00 0.00 C ATOM 28 CG2 ILE A 3 -3.873 -13.574 0.919 1.00 0.00 C ATOM 29 CD1 ILE A 3 -4.982 -15.886 2.428 1.00 0.00 C ATOM 0 H ILE A 3 -1.796 -16.952 -0.867 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.494 -14.786 -0.879 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.502 -14.721 2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.491 -16.190 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.377 -16.961 1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.600 -13.433 1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.219 -12.704 0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.396 -13.694 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.631 -16.760 2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.453 -15.779 3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.584 -14.996 2.246 1.00 0.00 H new ATOM 41 N GLN A 4 0.384 -14.462 -0.237 1.00 0.00 N ATOM 42 CA GLN A 4 1.605 -13.599 -0.141 1.00 0.00 C ATOM 43 C GLN A 4 1.572 -12.613 -1.317 1.00 0.00 C ATOM 44 O GLN A 4 1.556 -11.416 -1.115 1.00 0.00 O ATOM 45 CB GLN A 4 2.869 -14.478 -0.206 1.00 0.00 C ATOM 46 CG GLN A 4 4.010 -13.833 0.601 1.00 0.00 C ATOM 47 CD GLN A 4 4.538 -12.582 -0.120 1.00 0.00 C ATOM 48 OE1 GLN A 4 4.482 -11.495 0.416 1.00 0.00 O ATOM 49 NE2 GLN A 4 5.053 -12.685 -1.319 1.00 0.00 N ATOM 0 H GLN A 4 0.538 -15.360 -0.695 1.00 0.00 H new ATOM 0 HA GLN A 4 1.622 -13.054 0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.651 -15.470 0.189 1.00 0.00 H new ATOM 0 HB3 GLN A 4 3.177 -14.608 -1.244 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.653 -13.564 1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.819 -14.551 0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.103 -13.596 -1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.404 -11.855 -1.796 1.00 0.00 H new ATOM 58 N LEU A 5 1.515 -13.120 -2.539 1.00 0.00 N ATOM 59 CA LEU A 5 1.430 -12.221 -3.747 1.00 0.00 C ATOM 60 C LEU A 5 0.048 -11.515 -3.778 1.00 0.00 C ATOM 61 O LEU A 5 -0.067 -10.404 -4.272 1.00 0.00 O ATOM 62 CB LEU A 5 1.645 -13.042 -5.042 1.00 0.00 C ATOM 63 CG LEU A 5 0.586 -14.159 -5.185 1.00 0.00 C ATOM 64 CD1 LEU A 5 -0.424 -13.785 -6.275 1.00 0.00 C ATOM 65 CD2 LEU A 5 1.273 -15.476 -5.564 1.00 0.00 C ATOM 0 H LEU A 5 1.524 -14.118 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 5 2.213 -11.465 -3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.596 -12.380 -5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.642 -13.483 -5.034 1.00 0.00 H new ATOM 0 HG LEU A 5 0.066 -14.277 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.167 -14.577 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.920 -12.852 -6.007 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.096 -13.659 -7.225 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.524 -16.261 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.798 -15.353 -6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.986 -15.751 -4.787 1.00 0.00 H new ATOM 77 N MET A 6 -0.991 -12.155 -3.242 1.00 0.00 N ATOM 78 CA MET A 6 -2.364 -11.543 -3.220 1.00 0.00 C ATOM 79 C MET A 6 -2.424 -10.411 -2.173 1.00 0.00 C ATOM 80 O MET A 6 -2.912 -9.338 -2.466 1.00 0.00 O ATOM 81 CB MET A 6 -3.404 -12.624 -2.869 1.00 0.00 C ATOM 82 CG MET A 6 -4.491 -12.674 -3.948 1.00 0.00 C ATOM 83 SD MET A 6 -5.175 -14.349 -4.036 1.00 0.00 S ATOM 84 CE MET A 6 -3.882 -15.073 -5.075 1.00 0.00 C ATOM 0 H MET A 6 -0.934 -13.081 -2.819 1.00 0.00 H new ATOM 0 HA MET A 6 -2.584 -11.129 -4.204 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.917 -13.596 -2.786 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.852 -12.408 -1.899 1.00 0.00 H new ATOM 0 HG2 MET A 6 -5.280 -11.959 -3.718 1.00 0.00 H new ATOM 0 HG3 MET A 6 -4.074 -12.389 -4.914 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.815 -16.143 -4.879 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.126 -14.911 -6.125 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.926 -14.602 -4.848 1.00 0.00 H new ATOM 94 N HIS A 7 -1.934 -10.646 -0.964 1.00 0.00 N ATOM 95 CA HIS A 7 -1.964 -9.582 0.099 1.00 0.00 C ATOM 96 C HIS A 7 -0.830 -8.569 -0.150 1.00 0.00 C ATOM 97 O HIS A 7 -1.088 -7.394 -0.323 1.00 0.00 O ATOM 98 CB HIS A 7 -1.805 -10.228 1.490 1.00 0.00 C ATOM 99 CG HIS A 7 -1.931 -9.186 2.574 1.00 0.00 C ATOM 100 ND1 HIS A 7 -0.822 -8.622 3.183 1.00 0.00 N ATOM 101 CD2 HIS A 7 -3.022 -8.601 3.164 1.00 0.00 C ATOM 102 CE1 HIS A 7 -1.266 -7.739 4.095 1.00 0.00 C ATOM 103 NE2 HIS A 7 -2.599 -7.687 4.125 1.00 0.00 N ATOM 0 H HIS A 7 -1.516 -11.530 -0.673 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.920 -9.060 0.061 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.563 -10.999 1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -0.835 -10.719 1.561 1.00 0.00 H new ATOM 0 HD1 HIS A 7 0.154 -8.837 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.052 -8.816 2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.622 -7.144 4.726 1.00 0.00 H new ATOM 111 N ASN A 8 0.415 -9.017 -0.163 1.00 0.00 N ATOM 112 CA ASN A 8 1.570 -8.082 -0.387 1.00 0.00 C ATOM 113 C ASN A 8 1.646 -7.657 -1.867 1.00 0.00 C ATOM 114 O ASN A 8 2.395 -8.214 -2.656 1.00 0.00 O ATOM 115 CB ASN A 8 2.884 -8.756 0.056 1.00 0.00 C ATOM 116 CG ASN A 8 3.128 -8.501 1.551 1.00 0.00 C ATOM 117 OD1 ASN A 8 2.231 -8.637 2.363 1.00 0.00 O ATOM 118 ND2 ASN A 8 4.313 -8.132 1.955 1.00 0.00 N ATOM 0 H ASN A 8 0.676 -9.994 -0.027 1.00 0.00 H new ATOM 0 HA ASN A 8 1.418 -7.185 0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.835 -9.828 -0.135 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.717 -8.366 -0.528 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.483 -7.959 2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.069 -8.016 1.280 1.00 0.00 H new ATOM 125 N LEU A 9 0.871 -6.649 -2.228 1.00 0.00 N ATOM 126 CA LEU A 9 0.869 -6.122 -3.627 1.00 0.00 C ATOM 127 C LEU A 9 1.300 -4.648 -3.569 1.00 0.00 C ATOM 128 O LEU A 9 0.502 -3.764 -3.281 1.00 0.00 O ATOM 129 CB LEU A 9 -0.537 -6.259 -4.233 1.00 0.00 C ATOM 130 CG LEU A 9 -0.435 -6.359 -5.763 1.00 0.00 C ATOM 131 CD1 LEU A 9 -1.358 -7.470 -6.275 1.00 0.00 C ATOM 132 CD2 LEU A 9 -0.842 -5.023 -6.395 1.00 0.00 C ATOM 0 H LEU A 9 0.232 -6.167 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 9 1.557 -6.685 -4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.031 -7.145 -3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.148 -5.400 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 9 0.594 -6.592 -6.038 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.281 -7.536 -7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.063 -8.421 -5.832 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.388 -7.244 -5.997 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.769 -5.097 -7.480 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.869 -4.786 -6.116 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.178 -4.235 -6.039 1.00 0.00 H new ATOM 144 N GLY A 10 2.574 -4.391 -3.798 1.00 0.00 N ATOM 145 CA GLY A 10 3.104 -2.998 -3.724 1.00 0.00 C ATOM 146 C GLY A 10 3.755 -2.798 -2.352 1.00 0.00 C ATOM 147 O GLY A 10 4.965 -2.859 -2.236 1.00 0.00 O ATOM 0 H GLY A 10 3.269 -5.099 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.832 -2.827 -4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.299 -2.278 -3.870 1.00 0.00 H new ATOM 151 N LYS A 11 2.943 -2.576 -1.316 1.00 0.00 N ATOM 152 CA LYS A 11 3.436 -2.373 0.112 1.00 0.00 C ATOM 153 C LYS A 11 4.166 -1.015 0.295 1.00 0.00 C ATOM 154 O LYS A 11 3.852 -0.277 1.215 1.00 0.00 O ATOM 155 CB LYS A 11 4.351 -3.535 0.558 1.00 0.00 C ATOM 156 CG LYS A 11 3.577 -4.866 0.526 1.00 0.00 C ATOM 157 CD LYS A 11 2.588 -4.936 1.706 1.00 0.00 C ATOM 158 CE LYS A 11 1.140 -4.920 1.184 1.00 0.00 C ATOM 159 NZ LYS A 11 0.302 -5.888 1.960 1.00 0.00 N ATOM 0 H LYS A 11 1.928 -2.526 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 11 2.550 -2.360 0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.220 -3.595 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.724 -3.347 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.037 -4.958 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.275 -5.702 0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.764 -5.843 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.750 -4.093 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.725 -3.916 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.124 -5.180 0.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.210 -6.509 1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.914 -6.463 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.381 -5.365 2.545 1.00 0.00 H new ATOM 173 N HIS A 12 5.128 -0.689 -0.554 1.00 0.00 N ATOM 174 CA HIS A 12 5.894 0.610 -0.441 1.00 0.00 C ATOM 175 C HIS A 12 6.850 0.728 -1.639 1.00 0.00 C ATOM 176 O HIS A 12 7.783 -0.051 -1.774 1.00 0.00 O ATOM 177 CB HIS A 12 6.703 0.678 0.888 1.00 0.00 C ATOM 178 CG HIS A 12 7.317 -0.666 1.260 1.00 0.00 C ATOM 179 ND1 HIS A 12 7.565 -1.814 0.536 1.00 0.00 N flip ATOM 180 CD2 HIS A 12 7.753 -0.937 2.547 1.00 0.00 C flip ATOM 181 CE1 HIS A 12 8.144 -2.773 1.358 1.00 0.00 C flip ATOM 182 NE2 HIS A 12 8.235 -2.195 2.558 1.00 0.00 N flip ATOM 0 H HIS A 12 5.419 -1.279 -1.333 1.00 0.00 H new ATOM 0 HA HIS A 12 5.183 1.437 -0.440 1.00 0.00 H new ATOM 0 HB2 HIS A 12 7.494 1.422 0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.048 1.011 1.693 1.00 0.00 H new ATOM 0 HD1 HIS A 12 7.355 -1.940 -0.454 1.00 0.00 H new ATOM 0 HD2 HIS A 12 7.714 -0.262 3.389 1.00 0.00 H new ATOM 0 HE1 HIS A 12 8.454 -3.771 1.085 1.00 0.00 H new ATOM 190 N LEU A 13 6.614 1.676 -2.529 1.00 0.00 N ATOM 191 CA LEU A 13 7.504 1.801 -3.732 1.00 0.00 C ATOM 192 C LEU A 13 7.399 3.217 -4.382 1.00 0.00 C ATOM 193 O LEU A 13 7.364 4.206 -3.671 1.00 0.00 O ATOM 194 CB LEU A 13 7.166 0.640 -4.705 1.00 0.00 C ATOM 195 CG LEU A 13 5.739 0.747 -5.275 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.656 -0.145 -6.505 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.674 0.291 -4.253 1.00 0.00 C ATOM 0 H LEU A 13 5.856 2.356 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 13 8.551 1.711 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.883 0.638 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.275 -0.311 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 13 5.539 1.790 -5.520 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.654 -0.088 -6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.383 0.188 -7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.872 -1.175 -6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.682 0.383 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.854 -0.748 -3.979 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.733 0.917 -3.362 1.00 0.00 H new ATOM 209 N ASN A 14 7.399 3.326 -5.712 1.00 0.00 N ATOM 210 CA ASN A 14 7.354 4.674 -6.391 1.00 0.00 C ATOM 211 C ASN A 14 6.072 4.806 -7.260 1.00 0.00 C ATOM 212 O ASN A 14 5.035 5.152 -6.729 1.00 0.00 O ATOM 213 CB ASN A 14 8.657 4.894 -7.221 1.00 0.00 C ATOM 214 CG ASN A 14 9.086 3.602 -7.951 1.00 0.00 C ATOM 215 OD1 ASN A 14 8.877 3.475 -9.139 1.00 0.00 O ATOM 216 ND2 ASN A 14 9.680 2.640 -7.291 1.00 0.00 N ATOM 0 H ASN A 14 7.429 2.531 -6.350 1.00 0.00 H new ATOM 0 HA ASN A 14 7.307 5.459 -5.636 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.496 5.689 -7.949 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.459 5.224 -6.561 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.965 1.789 -7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.858 2.742 -6.292 1.00 0.00 H new ATOM 223 N SER A 15 6.125 4.543 -8.571 1.00 0.00 N ATOM 224 CA SER A 15 4.898 4.662 -9.445 1.00 0.00 C ATOM 225 C SER A 15 5.036 3.742 -10.669 1.00 0.00 C ATOM 226 O SER A 15 6.127 3.546 -11.178 1.00 0.00 O ATOM 227 CB SER A 15 4.723 6.111 -9.917 1.00 0.00 C ATOM 228 OG SER A 15 4.132 6.883 -8.878 1.00 0.00 O ATOM 0 H SER A 15 6.970 4.252 -9.063 1.00 0.00 H new ATOM 0 HA SER A 15 4.025 4.366 -8.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.689 6.533 -10.193 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.096 6.141 -10.808 1.00 0.00 H new ATOM 0 HG SER A 15 4.022 7.809 -9.180 1.00 0.00 H new ATOM 234 N MET A 16 3.925 3.151 -11.109 1.00 0.00 N ATOM 235 CA MET A 16 3.896 2.179 -12.279 1.00 0.00 C ATOM 236 C MET A 16 4.367 0.793 -11.801 1.00 0.00 C ATOM 237 O MET A 16 3.695 -0.193 -12.054 1.00 0.00 O ATOM 238 CB MET A 16 4.730 2.675 -13.476 1.00 0.00 C ATOM 239 CG MET A 16 4.249 1.997 -14.765 1.00 0.00 C ATOM 240 SD MET A 16 4.613 3.064 -16.183 1.00 0.00 S ATOM 241 CE MET A 16 6.378 2.684 -16.318 1.00 0.00 C ATOM 0 H MET A 16 3.009 3.310 -10.690 1.00 0.00 H new ATOM 0 HA MET A 16 2.869 2.107 -12.638 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.640 3.757 -13.569 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.785 2.455 -13.311 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.742 1.032 -14.887 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.178 1.803 -14.708 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.809 3.246 -17.146 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.881 2.960 -15.391 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.508 1.617 -16.498 1.00 0.00 H new ATOM 251 N GLU A 17 5.420 0.723 -10.989 1.00 0.00 N ATOM 252 CA GLU A 17 5.783 -0.585 -10.353 1.00 0.00 C ATOM 253 C GLU A 17 4.667 -0.836 -9.311 1.00 0.00 C ATOM 254 O GLU A 17 4.434 -1.958 -8.892 1.00 0.00 O ATOM 255 CB GLU A 17 7.169 -0.590 -9.631 1.00 0.00 C ATOM 256 CG GLU A 17 8.041 0.647 -9.943 1.00 0.00 C ATOM 257 CD GLU A 17 8.522 0.621 -11.402 1.00 0.00 C ATOM 258 OE1 GLU A 17 9.393 -0.179 -11.706 1.00 0.00 O ATOM 259 OE2 GLU A 17 8.020 1.409 -12.188 1.00 0.00 O ATOM 0 H GLU A 17 6.027 1.507 -10.750 1.00 0.00 H new ATOM 0 HA GLU A 17 5.866 -1.351 -11.124 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.007 -0.646 -8.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.714 -1.489 -9.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.469 1.556 -9.760 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.900 0.671 -9.272 1.00 0.00 H new ATOM 266 N ARG A 18 3.960 0.239 -8.911 1.00 0.00 N ATOM 267 CA ARG A 18 2.869 0.146 -7.950 1.00 0.00 C ATOM 268 C ARG A 18 1.528 0.091 -8.684 1.00 0.00 C ATOM 269 O ARG A 18 1.138 -0.985 -9.051 1.00 0.00 O ATOM 270 CB ARG A 18 2.922 1.327 -6.979 1.00 0.00 C ATOM 271 CG ARG A 18 3.228 2.693 -7.585 1.00 0.00 C ATOM 272 CD ARG A 18 2.210 3.659 -6.976 1.00 0.00 C ATOM 273 NE ARG A 18 2.334 5.027 -7.555 1.00 0.00 N ATOM 274 CZ ARG A 18 1.320 5.581 -8.168 1.00 0.00 C ATOM 275 NH1 ARG A 18 0.948 5.149 -9.349 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.681 6.571 -7.595 1.00 0.00 N ATOM 0 H ARG A 18 4.136 1.185 -9.248 1.00 0.00 H new ATOM 0 HA ARG A 18 2.976 -0.771 -7.371 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.963 1.389 -6.465 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.676 1.113 -6.222 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.247 3.003 -7.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.141 2.667 -8.671 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.202 3.281 -7.147 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.354 3.706 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 18 3.215 5.534 -7.473 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.450 4.379 -9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.157 5.583 -9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.975 6.905 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.111 7.008 -8.067 1.00 0.00 H new ATOM 290 N VAL A 19 0.868 1.250 -8.910 1.00 0.00 N ATOM 291 CA VAL A 19 -0.453 1.409 -9.626 1.00 0.00 C ATOM 292 C VAL A 19 -1.501 0.345 -9.198 1.00 0.00 C ATOM 293 O VAL A 19 -2.446 0.677 -8.505 1.00 0.00 O ATOM 294 CB VAL A 19 -0.214 1.504 -11.165 1.00 0.00 C ATOM 295 CG1 VAL A 19 1.035 0.718 -11.538 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.414 0.978 -11.973 1.00 0.00 C ATOM 0 H VAL A 19 1.242 2.145 -8.593 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.909 2.351 -9.320 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.085 2.558 -11.413 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.200 0.786 -12.613 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.896 1.131 -11.012 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.905 -0.327 -11.256 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.201 1.064 -13.039 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.591 -0.068 -11.722 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.300 1.564 -11.731 1.00 0.00 H new ATOM 306 N GLU A 20 -1.281 -0.920 -9.508 1.00 0.00 N ATOM 307 CA GLU A 20 -2.186 -2.022 -9.005 1.00 0.00 C ATOM 308 C GLU A 20 -2.110 -1.986 -7.456 1.00 0.00 C ATOM 309 O GLU A 20 -3.068 -2.281 -6.768 1.00 0.00 O ATOM 310 CB GLU A 20 -1.680 -3.383 -9.509 1.00 0.00 C ATOM 311 CG GLU A 20 -2.335 -3.720 -10.857 1.00 0.00 C ATOM 312 CD GLU A 20 -3.711 -4.359 -10.627 1.00 0.00 C ATOM 313 OE1 GLU A 20 -4.669 -3.619 -10.470 1.00 0.00 O ATOM 314 OE2 GLU A 20 -3.781 -5.577 -10.603 1.00 0.00 O ATOM 0 H GLU A 20 -0.508 -1.240 -10.092 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.208 -1.882 -9.358 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.596 -3.360 -9.618 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.910 -4.159 -8.779 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.441 -2.815 -11.456 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.698 -4.402 -11.420 1.00 0.00 H new ATOM 321 N TRP A 21 -0.960 -1.545 -6.937 1.00 0.00 N ATOM 322 CA TRP A 21 -0.707 -1.353 -5.484 1.00 0.00 C ATOM 323 C TRP A 21 -1.781 -0.454 -4.897 1.00 0.00 C ATOM 324 O TRP A 21 -2.275 -0.691 -3.817 1.00 0.00 O ATOM 325 CB TRP A 21 0.682 -0.666 -5.408 1.00 0.00 C ATOM 326 CG TRP A 21 0.728 0.691 -4.709 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.423 1.894 -5.244 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.131 0.965 -3.373 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.714 2.877 -4.325 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.121 2.345 -3.136 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.508 0.133 -2.384 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.499 2.874 -1.903 1.00 0.00 C ATOM 333 CZ3 TRP A 21 1.884 0.621 -1.138 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.886 1.998 -0.889 1.00 0.00 C ATOM 0 H TRP A 21 -0.156 -1.304 -7.516 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.726 -2.288 -4.925 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.369 -1.339 -4.895 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.058 -0.541 -6.423 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.017 2.058 -6.231 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.635 3.877 -4.510 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.518 -0.932 -2.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.492 3.941 -1.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.176 -0.066 -0.358 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.184 2.378 0.077 1.00 0.00 H new ATOM 345 N LEU A 22 -2.085 0.607 -5.611 1.00 0.00 N ATOM 346 CA LEU A 22 -3.072 1.594 -5.142 1.00 0.00 C ATOM 347 C LEU A 22 -4.448 0.920 -5.013 1.00 0.00 C ATOM 348 O LEU A 22 -5.158 1.117 -4.040 1.00 0.00 O ATOM 349 CB LEU A 22 -3.137 2.774 -6.142 1.00 0.00 C ATOM 350 CG LEU A 22 -2.281 3.951 -5.661 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.162 4.985 -6.782 1.00 0.00 C ATOM 352 CD2 LEU A 22 -2.930 4.605 -4.436 1.00 0.00 C ATOM 0 H LEU A 22 -1.672 0.821 -6.519 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.776 1.978 -4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.791 2.444 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.171 3.097 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.291 3.584 -5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.553 5.823 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.693 4.526 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.155 5.344 -7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.315 5.440 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.923 4.969 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.014 3.872 -3.634 1.00 0.00 H new ATOM 364 N ARG A 23 -4.787 0.097 -5.985 1.00 0.00 N ATOM 365 CA ARG A 23 -6.071 -0.666 -5.980 1.00 0.00 C ATOM 366 C ARG A 23 -6.055 -1.694 -4.816 1.00 0.00 C ATOM 367 O ARG A 23 -7.043 -1.861 -4.119 1.00 0.00 O ATOM 368 CB ARG A 23 -6.163 -1.376 -7.338 1.00 0.00 C ATOM 369 CG ARG A 23 -7.439 -2.215 -7.455 1.00 0.00 C ATOM 370 CD ARG A 23 -7.101 -3.574 -8.081 1.00 0.00 C ATOM 371 NE ARG A 23 -6.217 -4.361 -7.161 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.341 -5.197 -7.653 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.744 -6.292 -8.252 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.063 -4.938 -7.543 1.00 0.00 N ATOM 0 H ARG A 23 -4.204 -0.078 -6.803 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.932 -0.014 -5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.140 -0.636 -8.138 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.292 -2.018 -7.473 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.885 -2.357 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.175 -1.694 -8.067 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.018 -4.129 -8.280 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.603 -3.428 -9.039 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.299 -4.244 -6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.741 -6.491 -8.334 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.060 -6.944 -8.636 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.754 -4.086 -7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.376 -5.588 -7.926 1.00 0.00 H new ATOM 388 N LYS A 24 -4.925 -2.360 -4.601 1.00 0.00 N ATOM 389 CA LYS A 24 -4.800 -3.362 -3.484 1.00 0.00 C ATOM 390 C LYS A 24 -4.641 -2.662 -2.113 1.00 0.00 C ATOM 391 O LYS A 24 -4.924 -3.266 -1.096 1.00 0.00 O ATOM 392 CB LYS A 24 -3.584 -4.266 -3.742 1.00 0.00 C ATOM 393 CG LYS A 24 -4.040 -5.563 -4.425 1.00 0.00 C ATOM 394 CD LYS A 24 -3.800 -6.758 -3.497 1.00 0.00 C ATOM 395 CE LYS A 24 -4.957 -6.901 -2.494 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.478 -6.589 -1.113 1.00 0.00 N ATOM 0 H LYS A 24 -4.080 -2.245 -5.161 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.712 -3.958 -3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.860 -3.748 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.083 -4.495 -2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.098 -5.497 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.495 -5.702 -5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.706 -7.670 -4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.860 -6.627 -2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.770 -6.228 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.356 -7.915 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.237 -6.786 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.651 -7.179 -0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.213 -5.585 -1.056 1.00 0.00 H new ATOM 410 N LYS A 25 -4.200 -1.401 -2.079 1.00 0.00 N ATOM 411 CA LYS A 25 -4.027 -0.648 -0.777 1.00 0.00 C ATOM 412 C LYS A 25 -5.357 -0.616 0.000 1.00 0.00 C ATOM 413 O LYS A 25 -5.364 -0.760 1.211 1.00 0.00 O ATOM 414 CB LYS A 25 -3.573 0.794 -1.060 1.00 0.00 C ATOM 415 CG LYS A 25 -2.040 0.882 -1.030 1.00 0.00 C ATOM 416 CD LYS A 25 -1.609 2.154 -0.287 1.00 0.00 C ATOM 417 CE LYS A 25 -1.664 3.366 -1.233 1.00 0.00 C ATOM 418 NZ LYS A 25 -3.008 4.022 -1.158 1.00 0.00 N ATOM 0 H LYS A 25 -3.953 -0.864 -2.910 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.272 -1.158 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.944 1.116 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.998 1.469 -0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.625 0.003 -0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.647 0.892 -2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.261 2.322 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.598 2.032 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.887 4.081 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.464 3.047 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.967 4.952 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.712 3.426 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.280 4.144 -0.162 1.00 0.00 H new ATOM 432 N LEU A 26 -6.480 -0.473 -0.698 1.00 0.00 N ATOM 433 CA LEU A 26 -7.832 -0.488 -0.020 1.00 0.00 C ATOM 434 C LEU A 26 -8.034 -1.872 0.637 1.00 0.00 C ATOM 435 O LEU A 26 -8.557 -1.978 1.733 1.00 0.00 O ATOM 436 CB LEU A 26 -8.968 -0.271 -1.047 1.00 0.00 C ATOM 437 CG LEU A 26 -8.703 0.961 -1.929 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.696 0.977 -3.094 1.00 0.00 C ATOM 439 CD2 LEU A 26 -8.868 2.244 -1.105 1.00 0.00 C ATOM 0 H LEU A 26 -6.514 -0.347 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.863 0.313 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -9.065 -1.156 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.915 -0.147 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.684 0.910 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.509 1.850 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.574 0.072 -3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.713 1.021 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.678 3.110 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.884 2.297 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.159 2.238 -0.277 1.00 0.00 H new ATOM 451 N GLN A 27 -7.591 -2.920 -0.045 1.00 0.00 N ATOM 452 CA GLN A 27 -7.702 -4.328 0.475 1.00 0.00 C ATOM 453 C GLN A 27 -6.552 -4.654 1.477 1.00 0.00 C ATOM 454 O GLN A 27 -6.546 -5.723 2.065 1.00 0.00 O ATOM 455 CB GLN A 27 -7.635 -5.305 -0.717 1.00 0.00 C ATOM 456 CG GLN A 27 -8.637 -4.893 -1.815 1.00 0.00 C ATOM 457 CD GLN A 27 -8.306 -5.624 -3.123 1.00 0.00 C ATOM 458 OE1 GLN A 27 -8.359 -6.835 -3.188 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.959 -4.935 -4.178 1.00 0.00 N ATOM 0 H GLN A 27 -7.148 -2.850 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.650 -4.431 1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.625 -5.319 -1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.855 -6.317 -0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.653 -5.132 -1.501 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.597 -3.815 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.913 -3.917 -4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.735 -5.415 -5.050 1.00 0.00 H new ATOM 468 N ASP A 28 -5.596 -3.746 1.678 1.00 0.00 N ATOM 469 CA ASP A 28 -4.462 -3.982 2.643 1.00 0.00 C ATOM 470 C ASP A 28 -4.587 -3.064 3.893 1.00 0.00 C ATOM 471 O ASP A 28 -3.815 -3.204 4.828 1.00 0.00 O ATOM 472 CB ASP A 28 -3.122 -3.680 1.941 1.00 0.00 C ATOM 473 CG ASP A 28 -2.734 -4.818 0.987 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.734 -5.960 1.416 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.425 -4.525 -0.158 1.00 0.00 O ATOM 0 H ASP A 28 -5.562 -2.844 1.204 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.502 -5.023 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.201 -2.745 1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.339 -3.543 2.687 1.00 0.00 H new ATOM 480 N VAL A 29 -5.530 -2.121 3.913 1.00 0.00 N ATOM 481 CA VAL A 29 -5.680 -1.189 5.084 1.00 0.00 C ATOM 482 C VAL A 29 -7.113 -1.272 5.660 1.00 0.00 C ATOM 483 O VAL A 29 -7.281 -1.748 6.765 1.00 0.00 O ATOM 484 CB VAL A 29 -5.368 0.231 4.600 1.00 0.00 C ATOM 485 CG1 VAL A 29 -5.519 1.231 5.749 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.930 0.276 4.063 1.00 0.00 C ATOM 0 H VAL A 29 -6.199 -1.966 3.159 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.992 -1.469 5.881 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.068 0.500 3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.294 2.235 5.389 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.541 1.201 6.125 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.829 0.970 6.552 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.702 1.284 3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.236 -0.001 4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.829 -0.424 3.233 1.00 0.00 H new ATOM 496 N HIS A 30 -8.135 -0.831 4.897 1.00 0.00 N ATOM 497 CA HIS A 30 -9.604 -0.875 5.335 1.00 0.00 C ATOM 498 C HIS A 30 -9.778 -0.403 6.809 1.00 0.00 C ATOM 499 O HIS A 30 -9.910 0.785 7.050 1.00 0.00 O ATOM 500 CB HIS A 30 -10.255 -2.290 5.091 1.00 0.00 C ATOM 501 CG HIS A 30 -9.230 -3.401 5.181 1.00 0.00 C ATOM 502 ND1 HIS A 30 -8.216 -3.519 4.251 1.00 0.00 N ATOM 503 CD2 HIS A 30 -8.956 -4.332 6.151 1.00 0.00 C ATOM 504 CE1 HIS A 30 -7.368 -4.452 4.689 1.00 0.00 C ATOM 505 NE2 HIS A 30 -7.773 -4.995 5.839 1.00 0.00 N ATOM 0 H HIS A 30 -8.001 -0.434 3.967 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.144 -0.169 4.704 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.042 -2.460 5.826 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.727 -2.309 4.109 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.130 -2.988 3.384 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.565 -4.521 7.023 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.462 -4.734 4.174 1.00 0.00 H new ATOM 513 N ASN A 31 -9.752 -1.305 7.782 1.00 0.00 N ATOM 514 CA ASN A 31 -9.889 -0.911 9.229 1.00 0.00 C ATOM 515 C ASN A 31 -8.495 -0.797 9.858 1.00 0.00 C ATOM 516 O ASN A 31 -8.239 -1.347 10.926 1.00 0.00 O ATOM 517 CB ASN A 31 -10.738 -1.966 9.967 1.00 0.00 C ATOM 518 CG ASN A 31 -12.176 -1.950 9.431 1.00 0.00 C ATOM 519 OD1 ASN A 31 -12.479 -2.613 8.461 1.00 0.00 O ATOM 520 ND2 ASN A 31 -13.080 -1.218 10.023 1.00 0.00 N ATOM 0 H ASN A 31 -9.640 -2.307 7.627 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.387 0.055 9.309 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.302 -2.956 9.832 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.738 -1.761 11.038 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -14.037 -1.205 9.670 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.830 -0.659 10.839 1.00 0.00 H new ATOM 527 N PHE A 32 -7.589 -0.054 9.225 1.00 0.00 N ATOM 528 CA PHE A 32 -6.237 0.108 9.823 1.00 0.00 C ATOM 529 C PHE A 32 -6.174 1.410 10.637 1.00 0.00 C ATOM 530 O PHE A 32 -7.183 1.791 11.217 1.00 0.00 O ATOM 531 CB PHE A 32 -5.112 -0.034 8.783 1.00 0.00 C ATOM 532 CG PHE A 32 -4.099 -0.970 9.407 1.00 0.00 C ATOM 533 CD1 PHE A 32 -4.423 -2.325 9.564 1.00 0.00 C ATOM 534 CD2 PHE A 32 -2.887 -0.481 9.904 1.00 0.00 C ATOM 535 CE1 PHE A 32 -3.534 -3.186 10.204 1.00 0.00 C ATOM 536 CE2 PHE A 32 -2.002 -1.342 10.555 1.00 0.00 C ATOM 537 CZ PHE A 32 -2.323 -2.697 10.704 1.00 0.00 C ATOM 0 H PHE A 32 -7.740 0.430 8.340 1.00 0.00 H new ATOM 0 HA PHE A 32 -6.063 -0.712 10.519 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.493 -0.438 7.845 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.664 0.933 8.555 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.363 -2.702 9.188 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.636 0.563 9.784 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.780 -4.232 10.314 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.069 -0.963 10.944 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.636 -3.363 11.204 1.00 0.00 H new ATOM 547 N VAL A 33 -4.995 2.036 10.803 1.00 0.00 N ATOM 548 CA VAL A 33 -4.882 3.230 11.731 1.00 0.00 C ATOM 549 C VAL A 33 -5.390 2.693 13.105 1.00 0.00 C ATOM 550 O VAL A 33 -6.168 3.321 13.809 1.00 0.00 O ATOM 551 CB VAL A 33 -5.738 4.421 11.217 1.00 0.00 C ATOM 552 CG1 VAL A 33 -5.371 5.695 11.990 1.00 0.00 C ATOM 553 CG2 VAL A 33 -5.474 4.655 9.720 1.00 0.00 C ATOM 0 H VAL A 33 -4.127 1.768 10.339 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.866 3.620 11.797 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.791 4.184 11.369 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.973 6.527 11.626 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.564 5.544 13.052 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.315 5.919 11.841 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.079 5.492 9.370 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.419 4.881 9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.737 3.758 9.160 1.00 0.00 H new ATOM 563 N ALA A 34 -5.006 1.447 13.396 1.00 0.00 N ATOM 564 CA ALA A 34 -5.480 0.709 14.593 1.00 0.00 C ATOM 565 C ALA A 34 -4.286 -0.003 15.267 1.00 0.00 C ATOM 566 O ALA A 34 -4.019 0.214 16.436 1.00 0.00 O ATOM 567 CB ALA A 34 -6.506 -0.324 14.071 1.00 0.00 C ATOM 0 H ALA A 34 -4.359 0.913 12.816 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.929 1.370 15.334 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.896 -0.904 14.907 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.326 0.196 13.576 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.020 -0.993 13.361 1.00 0.00 H new ATOM 573 N LEU A 35 -3.566 -0.837 14.523 1.00 0.00 N ATOM 574 CA LEU A 35 -2.378 -1.561 15.088 1.00 0.00 C ATOM 575 C LEU A 35 -1.088 -0.790 14.734 1.00 0.00 C ATOM 576 O LEU A 35 -0.327 -0.512 15.644 1.00 0.00 O ATOM 577 CB LEU A 35 -2.320 -2.988 14.508 1.00 0.00 C ATOM 578 CG LEU A 35 -1.323 -3.847 15.308 1.00 0.00 C ATOM 579 CD1 LEU A 35 -1.906 -5.245 15.534 1.00 0.00 C ATOM 580 CD2 LEU A 35 -0.005 -3.967 14.533 1.00 0.00 C ATOM 581 OXT LEU A 35 -0.884 -0.491 13.563 1.00 0.00 O ATOM 0 H LEU A 35 -3.760 -1.042 13.543 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.469 -1.623 16.172 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.310 -3.442 14.540 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.021 -2.951 13.461 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.138 -3.371 16.271 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.196 -5.848 16.100 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.839 -5.164 16.091 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.098 -5.719 14.571 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.698 -4.575 15.102 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.192 -4.437 13.567 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.418 -2.974 14.378 1.00 0.00 H new TER 593 LEU A 35