USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 357 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.0979 (180deg=-0.365) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -2.01 K(o=-2,f=-0.53) USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= -0.0655 (180deg=-0.443) USER MOD Single : A 11 ASN : amide:sc= -4.57! C(o=-4.6!,f=-21!) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0134) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.25) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.731 -5.353 -6.834 1.00 0.00 N ATOM 2 CA MET A 1 9.785 -6.273 -7.352 1.00 0.00 C ATOM 3 C MET A 1 9.132 -7.543 -7.898 1.00 0.00 C ATOM 4 O MET A 1 9.717 -8.242 -8.728 1.00 0.00 O ATOM 5 CB MET A 1 10.757 -6.622 -6.220 1.00 0.00 C ATOM 6 CG MET A 1 12.145 -6.904 -6.801 1.00 0.00 C ATOM 7 SD MET A 1 13.001 -5.339 -7.110 1.00 0.00 S ATOM 8 CE MET A 1 14.001 -5.895 -8.514 1.00 0.00 C ATOM 0 H1 MET A 1 9.138 -4.408 -6.684 1.00 0.00 H new ATOM 0 H2 MET A 1 7.955 -5.290 -7.524 1.00 0.00 H new ATOM 0 H3 MET A 1 8.364 -5.718 -5.932 1.00 0.00 H new ATOM 0 HA MET A 1 10.336 -5.786 -8.156 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.811 -5.799 -5.507 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.397 -7.494 -5.674 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.723 -7.516 -6.109 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.055 -7.470 -7.728 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.619 -5.070 -8.870 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.642 -6.719 -8.201 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.345 -6.231 -9.318 1.00 0.00 H new ATOM 20 N ILE A 2 7.917 -7.832 -7.430 1.00 0.00 N ATOM 21 CA ILE A 2 7.191 -9.019 -7.880 1.00 0.00 C ATOM 22 C ILE A 2 5.850 -8.619 -8.499 1.00 0.00 C ATOM 23 O ILE A 2 5.473 -9.120 -9.557 1.00 0.00 O ATOM 24 CB ILE A 2 6.979 -9.985 -6.699 1.00 0.00 C ATOM 25 CG1 ILE A 2 7.030 -11.436 -7.203 1.00 0.00 C ATOM 26 CG2 ILE A 2 5.627 -9.725 -6.019 1.00 0.00 C ATOM 27 CD1 ILE A 2 5.932 -11.676 -8.245 1.00 0.00 C ATOM 0 H ILE A 2 7.418 -7.265 -6.745 1.00 0.00 H new ATOM 0 HA ILE A 2 7.781 -9.527 -8.643 1.00 0.00 H new ATOM 0 HB ILE A 2 7.773 -9.820 -5.970 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.007 -11.642 -7.640 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.904 -12.123 -6.367 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.498 -10.418 -5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.599 -8.701 -5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.823 -9.870 -6.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.980 -12.708 -8.593 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.957 -11.490 -7.795 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.077 -11.001 -9.089 1.00 0.00 H new ATOM 39 N SER A 3 5.143 -7.707 -7.833 1.00 0.00 N ATOM 40 CA SER A 3 3.846 -7.234 -8.320 1.00 0.00 C ATOM 41 C SER A 3 2.850 -8.390 -8.442 1.00 0.00 C ATOM 42 O SER A 3 2.781 -9.255 -7.569 1.00 0.00 O ATOM 43 CB SER A 3 4.018 -6.546 -9.679 1.00 0.00 C ATOM 44 OG SER A 3 5.215 -5.781 -9.669 1.00 0.00 O ATOM 0 H SER A 3 5.445 -7.281 -6.957 1.00 0.00 H new ATOM 0 HA SER A 3 3.451 -6.518 -7.599 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.055 -7.290 -10.474 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.163 -5.902 -9.885 1.00 0.00 H new ATOM 0 HG SER A 3 5.329 -5.341 -10.537 1.00 0.00 H new ATOM 50 N ASN A 4 2.077 -8.389 -9.531 1.00 0.00 N ATOM 51 CA ASN A 4 1.078 -9.430 -9.772 1.00 0.00 C ATOM 52 C ASN A 4 0.089 -9.506 -8.610 1.00 0.00 C ATOM 53 O ASN A 4 -0.792 -8.654 -8.481 1.00 0.00 O ATOM 54 CB ASN A 4 1.760 -10.789 -9.976 1.00 0.00 C ATOM 55 CG ASN A 4 2.648 -10.750 -11.215 1.00 0.00 C ATOM 56 OD1 ASN A 4 2.434 -11.510 -12.159 1.00 0.00 O ATOM 57 ND2 ASN A 4 3.639 -9.904 -11.267 1.00 0.00 N ATOM 0 H ASN A 4 2.125 -7.677 -10.260 1.00 0.00 H new ATOM 0 HA ASN A 4 0.529 -9.174 -10.678 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.357 -11.040 -9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.007 -11.570 -10.083 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.239 -9.871 -12.091 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.814 -9.275 -10.483 1.00 0.00 H new ATOM 64 N ALA A 5 0.236 -10.527 -7.768 1.00 0.00 N ATOM 65 CA ALA A 5 -0.655 -10.699 -6.625 1.00 0.00 C ATOM 66 C ALA A 5 -0.419 -9.605 -5.587 1.00 0.00 C ATOM 67 O ALA A 5 -1.328 -9.242 -4.837 1.00 0.00 O ATOM 68 CB ALA A 5 -0.425 -12.070 -5.988 1.00 0.00 C ATOM 0 H ALA A 5 0.958 -11.242 -7.855 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.684 -10.629 -6.977 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.093 -12.192 -5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.627 -12.851 -6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.609 -12.146 -5.652 1.00 0.00 H new ATOM 74 N LYS A 6 0.807 -9.080 -5.550 1.00 0.00 N ATOM 75 CA LYS A 6 1.150 -8.026 -4.600 1.00 0.00 C ATOM 76 C LYS A 6 0.416 -6.735 -4.947 1.00 0.00 C ATOM 77 O LYS A 6 0.057 -5.961 -4.060 1.00 0.00 O ATOM 78 CB LYS A 6 2.662 -7.775 -4.607 1.00 0.00 C ATOM 79 CG LYS A 6 3.047 -6.949 -3.374 1.00 0.00 C ATOM 80 CD LYS A 6 4.572 -6.851 -3.268 1.00 0.00 C ATOM 81 CE LYS A 6 5.110 -8.040 -2.466 1.00 0.00 C ATOM 82 NZ LYS A 6 4.750 -7.871 -1.029 1.00 0.00 N ATOM 0 H LYS A 6 1.571 -9.366 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 6 0.845 -8.351 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.199 -8.723 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.950 -7.247 -5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.614 -5.951 -3.444 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.640 -7.411 -2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.016 -6.841 -4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.853 -5.916 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.692 -8.971 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.192 -8.107 -2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.447 -8.366 -0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.747 -6.859 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.805 -8.270 -0.859 1.00 0.00 H new ATOM 96 N ILE A 7 0.187 -6.514 -6.241 1.00 0.00 N ATOM 97 CA ILE A 7 -0.516 -5.314 -6.687 1.00 0.00 C ATOM 98 C ILE A 7 -1.852 -5.190 -5.962 1.00 0.00 C ATOM 99 O ILE A 7 -2.081 -4.229 -5.228 1.00 0.00 O ATOM 100 CB ILE A 7 -0.758 -5.368 -8.200 1.00 0.00 C ATOM 101 CG1 ILE A 7 0.586 -5.257 -8.934 1.00 0.00 C ATOM 102 CG2 ILE A 7 -1.673 -4.205 -8.612 1.00 0.00 C ATOM 103 CD1 ILE A 7 0.396 -5.561 -10.424 1.00 0.00 C ATOM 0 H ILE A 7 0.475 -7.143 -6.991 1.00 0.00 H new ATOM 0 HA ILE A 7 0.102 -4.446 -6.456 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.236 -6.312 -8.463 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.997 -4.255 -8.808 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.305 -5.953 -8.501 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.846 -4.242 -9.688 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.625 -4.288 -8.088 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.198 -3.259 -8.353 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.354 -5.480 -10.937 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.005 -6.572 -10.542 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.307 -4.848 -10.854 1.00 0.00 H new ATOM 115 N ALA A 8 -2.722 -6.177 -6.173 1.00 0.00 N ATOM 116 CA ALA A 8 -4.038 -6.189 -5.539 1.00 0.00 C ATOM 117 C ALA A 8 -3.902 -6.108 -4.023 1.00 0.00 C ATOM 118 O ALA A 8 -4.700 -5.451 -3.357 1.00 0.00 O ATOM 119 CB ALA A 8 -4.787 -7.467 -5.922 1.00 0.00 C ATOM 0 H ALA A 8 -2.539 -6.978 -6.778 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.599 -5.322 -5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.768 -7.470 -5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.909 -7.507 -7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.219 -8.335 -5.588 1.00 0.00 H new ATOM 125 N ARG A 9 -2.883 -6.768 -3.481 1.00 0.00 N ATOM 126 CA ARG A 9 -2.658 -6.742 -2.040 1.00 0.00 C ATOM 127 C ARG A 9 -2.374 -5.316 -1.574 1.00 0.00 C ATOM 128 O ARG A 9 -2.908 -4.867 -0.560 1.00 0.00 O ATOM 129 CB ARG A 9 -1.479 -7.646 -1.667 1.00 0.00 C ATOM 130 CG ARG A 9 -1.380 -7.751 -0.140 1.00 0.00 C ATOM 131 CD ARG A 9 0.071 -8.009 0.270 1.00 0.00 C ATOM 132 NE ARG A 9 0.844 -6.770 0.218 1.00 0.00 N ATOM 133 CZ ARG A 9 0.805 -5.882 1.212 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.052 -6.094 2.258 1.00 0.00 N ATOM 135 NH2 ARG A 9 1.520 -4.795 1.138 1.00 0.00 N ATOM 0 H ARG A 9 -2.208 -7.321 -4.010 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.558 -7.108 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.614 -8.636 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.553 -7.241 -2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.739 -6.831 0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.018 -8.558 0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.103 -8.423 1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.516 -8.751 -0.393 1.00 0.00 H new ATOM 0 HE ARG A 9 1.427 -6.580 -0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.511 -6.943 2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.027 -5.411 3.015 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.107 -4.625 0.321 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.492 -4.114 1.897 1.00 0.00 H new ATOM 149 N ILE A 10 -1.520 -4.616 -2.319 1.00 0.00 N ATOM 150 CA ILE A 10 -1.156 -3.243 -1.975 1.00 0.00 C ATOM 151 C ILE A 10 -2.399 -2.369 -1.799 1.00 0.00 C ATOM 152 O ILE A 10 -2.652 -1.859 -0.707 1.00 0.00 O ATOM 153 CB ILE A 10 -0.242 -2.649 -3.057 1.00 0.00 C ATOM 154 CG1 ILE A 10 1.159 -3.263 -2.929 1.00 0.00 C ATOM 155 CG2 ILE A 10 -0.146 -1.127 -2.880 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.908 -3.130 -4.258 1.00 0.00 C ATOM 0 H ILE A 10 -1.069 -4.975 -3.161 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.619 -3.264 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.656 -2.872 -4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.715 -2.762 -2.136 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.081 -4.313 -2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.504 -0.711 -3.650 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.140 -0.687 -2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.266 -0.900 -1.897 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.902 -3.567 -4.161 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.357 -3.652 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.000 -2.076 -4.520 1.00 0.00 H new ATOM 168 N ASN A 11 -3.167 -2.193 -2.875 1.00 0.00 N ATOM 169 CA ASN A 11 -4.373 -1.368 -2.807 1.00 0.00 C ATOM 170 C ASN A 11 -5.370 -1.941 -1.801 1.00 0.00 C ATOM 171 O ASN A 11 -6.089 -1.192 -1.137 1.00 0.00 O ATOM 172 CB ASN A 11 -5.032 -1.241 -4.190 1.00 0.00 C ATOM 173 CG ASN A 11 -5.193 -2.603 -4.850 1.00 0.00 C ATOM 174 OD1 ASN A 11 -4.304 -3.438 -4.762 1.00 0.00 O ATOM 175 ND2 ASN A 11 -6.279 -2.872 -5.520 1.00 0.00 N ATOM 0 H ASN A 11 -2.980 -2.603 -3.790 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.075 -0.374 -2.473 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.008 -0.765 -4.089 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.427 -0.595 -4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.388 -3.780 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.020 -2.174 -5.592 1.00 0.00 H new ATOM 182 N GLU A 12 -5.402 -3.268 -1.682 1.00 0.00 N ATOM 183 CA GLU A 12 -6.309 -3.917 -0.740 1.00 0.00 C ATOM 184 C GLU A 12 -6.007 -3.457 0.684 1.00 0.00 C ATOM 185 O GLU A 12 -6.915 -3.094 1.435 1.00 0.00 O ATOM 186 CB GLU A 12 -6.173 -5.442 -0.835 1.00 0.00 C ATOM 187 CG GLU A 12 -7.185 -6.119 0.097 1.00 0.00 C ATOM 188 CD GLU A 12 -8.609 -5.778 -0.336 1.00 0.00 C ATOM 189 OE1 GLU A 12 -9.065 -6.352 -1.313 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.223 -4.946 0.313 1.00 0.00 O ATOM 0 H GLU A 12 -4.817 -3.907 -2.220 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.331 -3.637 -0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.339 -5.767 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.161 -5.742 -0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.040 -7.199 0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.021 -5.792 1.124 1.00 0.00 H new ATOM 197 N LEU A 13 -4.723 -3.463 1.042 1.00 0.00 N ATOM 198 CA LEU A 13 -4.300 -3.035 2.375 1.00 0.00 C ATOM 199 C LEU A 13 -4.712 -1.585 2.608 1.00 0.00 C ATOM 200 O LEU A 13 -5.259 -1.245 3.657 1.00 0.00 O ATOM 201 CB LEU A 13 -2.773 -3.183 2.504 1.00 0.00 C ATOM 202 CG LEU A 13 -2.280 -2.717 3.890 1.00 0.00 C ATOM 203 CD1 LEU A 13 -2.196 -1.186 3.932 1.00 0.00 C ATOM 204 CD2 LEU A 13 -3.227 -3.209 4.993 1.00 0.00 C ATOM 0 H LEU A 13 -3.961 -3.758 0.431 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.782 -3.661 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.492 -4.224 2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.282 -2.599 1.726 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.290 -3.139 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.847 -0.868 4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.499 -0.839 3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.182 -0.762 3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.863 -2.871 5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.226 -2.808 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.266 -4.298 4.980 1.00 0.00 H new ATOM 216 N ALA A 14 -4.456 -0.736 1.618 1.00 0.00 N ATOM 217 CA ALA A 14 -4.809 0.673 1.723 1.00 0.00 C ATOM 218 C ALA A 14 -6.281 0.823 2.103 1.00 0.00 C ATOM 219 O ALA A 14 -6.611 1.494 3.080 1.00 0.00 O ATOM 220 CB ALA A 14 -4.545 1.377 0.390 1.00 0.00 C ATOM 0 H ALA A 14 -4.008 -0.998 0.740 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.196 1.131 2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.811 2.430 0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.489 1.289 0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.147 0.913 -0.392 1.00 0.00 H new ATOM 226 N ALA A 15 -7.154 0.185 1.328 1.00 0.00 N ATOM 227 CA ALA A 15 -8.591 0.244 1.588 1.00 0.00 C ATOM 228 C ALA A 15 -8.928 -0.380 2.942 1.00 0.00 C ATOM 229 O ALA A 15 -9.812 0.098 3.652 1.00 0.00 O ATOM 230 CB ALA A 15 -9.348 -0.492 0.482 1.00 0.00 C ATOM 0 H ALA A 15 -6.894 -0.377 0.518 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.892 1.291 1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.419 -0.445 0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.136 -0.022 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.029 -1.534 0.454 1.00 0.00 H new ATOM 236 N LYS A 16 -8.211 -1.446 3.295 1.00 0.00 N ATOM 237 CA LYS A 16 -8.435 -2.123 4.566 1.00 0.00 C ATOM 238 C LYS A 16 -8.184 -1.156 5.713 1.00 0.00 C ATOM 239 O LYS A 16 -9.089 -0.838 6.485 1.00 0.00 O ATOM 240 CB LYS A 16 -7.505 -3.337 4.691 1.00 0.00 C ATOM 241 CG LYS A 16 -7.649 -3.960 6.086 1.00 0.00 C ATOM 242 CD LYS A 16 -6.855 -5.270 6.151 1.00 0.00 C ATOM 243 CE LYS A 16 -7.819 -6.458 6.172 1.00 0.00 C ATOM 244 NZ LYS A 16 -8.473 -6.589 4.839 1.00 0.00 N ATOM 0 H LYS A 16 -7.474 -1.856 2.720 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.468 -2.468 4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.749 -4.074 3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.472 -3.034 4.523 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.287 -3.266 6.844 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.700 -4.149 6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.189 -5.345 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.228 -5.282 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.280 -7.373 6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.573 -6.315 6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.090 -7.426 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.041 -5.739 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.745 -6.693 4.104 1.00 0.00 H new ATOM 258 N ALA A 17 -6.946 -0.679 5.803 1.00 0.00 N ATOM 259 CA ALA A 17 -6.570 0.269 6.842 1.00 0.00 C ATOM 260 C ALA A 17 -7.435 1.522 6.751 1.00 0.00 C ATOM 261 O ALA A 17 -7.588 2.251 7.729 1.00 0.00 O ATOM 262 CB ALA A 17 -5.094 0.651 6.692 1.00 0.00 C ATOM 0 H ALA A 17 -6.189 -0.934 5.169 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.724 -0.199 7.814 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.821 1.361 7.473 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.476 -0.243 6.781 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.934 1.107 5.715 1.00 0.00 H new ATOM 268 N LYS A 18 -8.002 1.768 5.572 1.00 0.00 N ATOM 269 CA LYS A 18 -8.847 2.943 5.379 1.00 0.00 C ATOM 270 C LYS A 18 -10.178 2.782 6.111 1.00 0.00 C ATOM 271 O LYS A 18 -10.454 3.498 7.075 1.00 0.00 O ATOM 272 CB LYS A 18 -9.101 3.174 3.885 1.00 0.00 C ATOM 273 CG LYS A 18 -9.669 4.582 3.669 1.00 0.00 C ATOM 274 CD LYS A 18 -8.522 5.597 3.611 1.00 0.00 C ATOM 275 CE LYS A 18 -9.077 6.982 3.265 1.00 0.00 C ATOM 276 NZ LYS A 18 -7.948 7.929 3.047 1.00 0.00 N ATOM 0 H LYS A 18 -7.894 1.178 4.747 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.326 3.807 5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.173 3.056 3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.799 2.428 3.505 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.244 4.615 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.353 4.837 4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.004 5.631 4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.790 5.291 2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.695 6.924 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.716 7.341 4.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.324 8.870 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.375 7.992 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.355 7.588 2.264 1.00 0.00 H new ATOM 290 N ALA A 19 -11.000 1.841 5.646 1.00 0.00 N ATOM 291 CA ALA A 19 -12.303 1.601 6.263 1.00 0.00 C ATOM 292 C ALA A 19 -12.151 0.888 7.605 1.00 0.00 C ATOM 293 O ALA A 19 -13.128 0.708 8.334 1.00 0.00 O ATOM 294 CB ALA A 19 -13.173 0.755 5.330 1.00 0.00 C ATOM 0 H ALA A 19 -10.789 1.238 4.851 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.780 2.566 6.436 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.143 0.580 5.796 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.314 1.282 4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.683 -0.200 5.142 1.00 0.00 H new ATOM 300 N GLY A 20 -10.924 0.491 7.928 1.00 0.00 N ATOM 301 CA GLY A 20 -10.654 -0.194 9.187 1.00 0.00 C ATOM 302 C GLY A 20 -10.060 0.773 10.201 1.00 0.00 C ATOM 303 O GLY A 20 -10.743 1.223 11.123 1.00 0.00 O ATOM 0 H GLY A 20 -10.104 0.631 7.338 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.576 -0.622 9.580 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.965 -1.022 9.018 1.00 0.00 H new ATOM 307 N VAL A 21 -8.783 1.093 10.012 1.00 0.00 N ATOM 308 CA VAL A 21 -8.079 2.016 10.898 1.00 0.00 C ATOM 309 C VAL A 21 -6.656 2.237 10.386 1.00 0.00 C ATOM 310 O VAL A 21 -5.773 1.399 10.585 1.00 0.00 O ATOM 311 CB VAL A 21 -8.052 1.464 12.333 1.00 0.00 C ATOM 312 CG1 VAL A 21 -7.720 -0.033 12.317 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.001 2.214 13.159 1.00 0.00 C ATOM 0 H VAL A 21 -8.213 0.725 9.250 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.605 2.971 10.908 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.035 1.606 12.783 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.704 -0.413 13.338 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.477 -0.567 11.743 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.743 -0.184 11.858 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.986 1.819 14.175 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.019 2.082 12.704 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.249 3.275 13.186 1.00 0.00 H new ATOM 323 N ILE A 22 -6.444 3.364 9.712 1.00 0.00 N ATOM 324 CA ILE A 22 -5.128 3.676 9.167 1.00 0.00 C ATOM 325 C ILE A 22 -4.293 4.451 10.180 1.00 0.00 C ATOM 326 O ILE A 22 -4.794 5.342 10.866 1.00 0.00 O ATOM 327 CB ILE A 22 -5.267 4.487 7.870 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.873 4.767 7.294 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.979 5.814 8.153 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.944 4.800 5.765 1.00 0.00 C ATOM 0 H ILE A 22 -7.159 4.069 9.532 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.620 2.737 8.946 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.854 3.915 7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.497 5.718 7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.173 3.997 7.619 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.073 6.381 7.227 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.971 5.615 8.559 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.401 6.391 8.875 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.952 4.999 5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.301 3.838 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.630 5.586 5.449 1.00 0.00 H new ATOM 342 N THR A 23 -3.014 4.100 10.264 1.00 0.00 N ATOM 343 CA THR A 23 -2.101 4.761 11.191 1.00 0.00 C ATOM 344 C THR A 23 -0.779 5.059 10.494 1.00 0.00 C ATOM 345 O THR A 23 -0.499 4.523 9.423 1.00 0.00 O ATOM 346 CB THR A 23 -1.848 3.869 12.411 1.00 0.00 C ATOM 347 OG1 THR A 23 -1.111 2.719 12.011 1.00 0.00 O ATOM 348 CG2 THR A 23 -3.184 3.438 13.023 1.00 0.00 C ATOM 0 H THR A 23 -2.586 3.363 9.703 1.00 0.00 H new ATOM 0 HA THR A 23 -2.554 5.696 11.521 1.00 0.00 H new ATOM 0 HB THR A 23 -1.278 4.426 13.155 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.947 2.148 12.791 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.999 2.804 13.890 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.744 4.321 13.332 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.761 2.882 12.283 1.00 0.00 H new ATOM 356 N GLU A 24 0.031 5.915 11.113 1.00 0.00 N ATOM 357 CA GLU A 24 1.327 6.278 10.546 1.00 0.00 C ATOM 358 C GLU A 24 2.106 5.027 10.140 1.00 0.00 C ATOM 359 O GLU A 24 2.819 5.027 9.136 1.00 0.00 O ATOM 360 CB GLU A 24 2.135 7.077 11.572 1.00 0.00 C ATOM 361 CG GLU A 24 3.276 7.821 10.869 1.00 0.00 C ATOM 362 CD GLU A 24 4.402 8.114 11.860 1.00 0.00 C ATOM 363 OE1 GLU A 24 4.108 8.628 12.927 1.00 0.00 O ATOM 364 OE2 GLU A 24 5.541 7.819 11.537 1.00 0.00 O ATOM 0 H GLU A 24 -0.185 6.367 12.001 1.00 0.00 H new ATOM 0 HA GLU A 24 1.159 6.888 9.659 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.487 7.788 12.085 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.539 6.408 12.332 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.656 7.221 10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.905 8.753 10.443 1.00 0.00 H new ATOM 371 N GLU A 25 1.957 3.964 10.929 1.00 0.00 N ATOM 372 CA GLU A 25 2.646 2.706 10.653 1.00 0.00 C ATOM 373 C GLU A 25 2.241 2.151 9.289 1.00 0.00 C ATOM 374 O GLU A 25 3.077 2.001 8.396 1.00 0.00 O ATOM 375 CB GLU A 25 2.313 1.678 11.742 1.00 0.00 C ATOM 376 CG GLU A 25 2.878 2.142 13.088 1.00 0.00 C ATOM 377 CD GLU A 25 4.405 2.097 13.062 1.00 0.00 C ATOM 378 OE1 GLU A 25 4.944 1.022 12.855 1.00 0.00 O ATOM 379 OE2 GLU A 25 5.011 3.139 13.252 1.00 0.00 O ATOM 0 H GLU A 25 1.367 3.949 11.761 1.00 0.00 H new ATOM 0 HA GLU A 25 3.719 2.900 10.647 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.233 1.550 11.816 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.731 0.707 11.478 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.540 3.156 13.303 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.502 1.505 13.888 1.00 0.00 H new ATOM 386 N GLU A 26 0.953 1.841 9.137 1.00 0.00 N ATOM 387 CA GLU A 26 0.445 1.297 7.881 1.00 0.00 C ATOM 388 C GLU A 26 0.586 2.315 6.753 1.00 0.00 C ATOM 389 O GLU A 26 0.977 1.967 5.638 1.00 0.00 O ATOM 390 CB GLU A 26 -1.028 0.900 8.035 1.00 0.00 C ATOM 391 CG GLU A 26 -1.144 -0.319 8.960 1.00 0.00 C ATOM 392 CD GLU A 26 -0.702 -1.589 8.232 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.982 -1.706 7.049 1.00 0.00 O ATOM 394 OE2 GLU A 26 -0.090 -2.430 8.871 1.00 0.00 O ATOM 0 H GLU A 26 0.247 1.957 9.864 1.00 0.00 H new ATOM 0 HA GLU A 26 1.033 0.414 7.631 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.598 1.734 8.444 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.456 0.670 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.529 -0.169 9.847 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.174 -0.428 9.300 1.00 0.00 H new ATOM 401 N LYS A 27 0.266 3.573 7.053 1.00 0.00 N ATOM 402 CA LYS A 27 0.357 4.643 6.060 1.00 0.00 C ATOM 403 C LYS A 27 1.758 4.700 5.451 1.00 0.00 C ATOM 404 O LYS A 27 1.910 4.845 4.237 1.00 0.00 O ATOM 405 CB LYS A 27 0.015 5.986 6.712 1.00 0.00 C ATOM 406 CG LYS A 27 0.129 7.110 5.676 1.00 0.00 C ATOM 407 CD LYS A 27 -0.638 8.341 6.168 1.00 0.00 C ATOM 408 CE LYS A 27 -2.072 8.295 5.636 1.00 0.00 C ATOM 409 NZ LYS A 27 -2.865 9.396 6.251 1.00 0.00 N ATOM 0 H LYS A 27 -0.057 3.876 7.972 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.356 4.437 5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.995 5.956 7.120 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.690 6.178 7.546 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.177 7.363 5.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.272 6.778 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.644 8.368 7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.142 9.251 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.072 8.395 4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.527 7.332 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.840 9.365 5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.875 9.281 7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.435 10.311 6.008 1.00 0.00 H new ATOM 423 N ALA A 28 2.778 4.582 6.298 1.00 0.00 N ATOM 424 CA ALA A 28 4.160 4.611 5.825 1.00 0.00 C ATOM 425 C ALA A 28 4.434 3.414 4.920 1.00 0.00 C ATOM 426 O ALA A 28 5.139 3.529 3.916 1.00 0.00 O ATOM 427 CB ALA A 28 5.123 4.585 7.014 1.00 0.00 C ATOM 0 H ALA A 28 2.676 4.466 7.306 1.00 0.00 H new ATOM 0 HA ALA A 28 4.313 5.529 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.150 4.607 6.651 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.943 5.454 7.647 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.962 3.675 7.593 1.00 0.00 H new ATOM 433 N GLU A 29 3.874 2.264 5.290 1.00 0.00 N ATOM 434 CA GLU A 29 4.058 1.039 4.517 1.00 0.00 C ATOM 435 C GLU A 29 3.571 1.216 3.082 1.00 0.00 C ATOM 436 O GLU A 29 4.359 1.146 2.137 1.00 0.00 O ATOM 437 CB GLU A 29 3.300 -0.116 5.179 1.00 0.00 C ATOM 438 CG GLU A 29 3.860 -1.453 4.678 1.00 0.00 C ATOM 439 CD GLU A 29 4.948 -1.954 5.626 1.00 0.00 C ATOM 440 OE1 GLU A 29 5.919 -1.240 5.816 1.00 0.00 O ATOM 441 OE2 GLU A 29 4.795 -3.048 6.146 1.00 0.00 O ATOM 0 H GLU A 29 3.290 2.156 6.119 1.00 0.00 H new ATOM 0 HA GLU A 29 5.124 0.811 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.396 -0.053 6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.237 -0.046 4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.059 -2.189 4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.268 -1.332 3.675 1.00 0.00 H new ATOM 448 N GLN A 30 2.266 1.434 2.927 1.00 0.00 N ATOM 449 CA GLN A 30 1.676 1.609 1.603 1.00 0.00 C ATOM 450 C GLN A 30 2.464 2.624 0.778 1.00 0.00 C ATOM 451 O GLN A 30 2.644 2.444 -0.424 1.00 0.00 O ATOM 452 CB GLN A 30 0.216 2.059 1.724 1.00 0.00 C ATOM 453 CG GLN A 30 0.112 3.255 2.677 1.00 0.00 C ATOM 454 CD GLN A 30 -1.350 3.649 2.863 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.715 4.804 2.644 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.212 2.753 3.259 1.00 0.00 N ATOM 0 H GLN A 30 1.601 1.493 3.698 1.00 0.00 H new ATOM 0 HA GLN A 30 1.713 0.647 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.172 2.331 0.742 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.397 1.236 2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.554 3.002 3.641 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.676 4.098 2.279 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.907 1.797 3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.191 3.009 3.388 1.00 0.00 H new ATOM 465 N GLN A 31 2.931 3.689 1.430 1.00 0.00 N ATOM 466 CA GLN A 31 3.699 4.723 0.739 1.00 0.00 C ATOM 467 C GLN A 31 4.948 4.127 0.091 1.00 0.00 C ATOM 468 O GLN A 31 5.235 4.389 -1.078 1.00 0.00 O ATOM 469 CB GLN A 31 4.104 5.823 1.723 1.00 0.00 C ATOM 470 CG GLN A 31 4.782 6.969 0.963 1.00 0.00 C ATOM 471 CD GLN A 31 5.279 8.031 1.941 1.00 0.00 C ATOM 472 OE1 GLN A 31 4.889 8.038 3.110 1.00 0.00 O ATOM 473 NE2 GLN A 31 6.123 8.936 1.529 1.00 0.00 N ATOM 0 H GLN A 31 2.792 3.857 2.426 1.00 0.00 H new ATOM 0 HA GLN A 31 3.070 5.151 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.226 6.193 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.783 5.420 2.475 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.617 6.583 0.379 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.079 7.414 0.259 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.445 8.930 0.561 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.461 9.650 2.174 1.00 0.00 H new ATOM 482 N LYS A 32 5.681 3.322 0.857 1.00 0.00 N ATOM 483 CA LYS A 32 6.893 2.691 0.343 1.00 0.00 C ATOM 484 C LYS A 32 6.554 1.802 -0.851 1.00 0.00 C ATOM 485 O LYS A 32 7.072 1.999 -1.951 1.00 0.00 O ATOM 486 CB LYS A 32 7.556 1.853 1.443 1.00 0.00 C ATOM 487 CG LYS A 32 8.913 1.335 0.953 1.00 0.00 C ATOM 488 CD LYS A 32 9.641 0.631 2.104 1.00 0.00 C ATOM 489 CE LYS A 32 10.830 -0.162 1.554 1.00 0.00 C ATOM 490 NZ LYS A 32 11.912 -0.213 2.579 1.00 0.00 N ATOM 0 H LYS A 32 5.460 3.093 1.826 1.00 0.00 H new ATOM 0 HA LYS A 32 7.586 3.469 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.689 2.455 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.913 1.016 1.713 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.771 0.644 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.516 2.163 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.987 1.365 2.832 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.956 -0.037 2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.516 -1.172 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.201 0.305 0.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.719 -0.752 2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.218 0.754 2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.555 -0.677 3.438 1.00 0.00 H new ATOM 504 N LEU A 33 5.677 0.827 -0.623 1.00 0.00 N ATOM 505 CA LEU A 33 5.263 -0.090 -1.681 1.00 0.00 C ATOM 506 C LEU A 33 4.706 0.679 -2.877 1.00 0.00 C ATOM 507 O LEU A 33 4.939 0.307 -4.028 1.00 0.00 O ATOM 508 CB LEU A 33 4.201 -1.055 -1.148 1.00 0.00 C ATOM 509 CG LEU A 33 4.772 -1.851 0.031 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.668 -2.706 0.659 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.904 -2.762 -0.462 1.00 0.00 C ATOM 0 H LEU A 33 5.241 0.652 0.282 1.00 0.00 H new ATOM 0 HA LEU A 33 6.136 -0.655 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.318 -0.500 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.884 -1.735 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 33 5.162 -1.158 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.077 -3.271 1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.865 -2.060 1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.274 -3.397 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.308 -3.327 0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.515 -3.453 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.694 -2.154 -0.904 1.00 0.00 H new ATOM 523 N ARG A 34 3.973 1.754 -2.594 1.00 0.00 N ATOM 524 CA ARG A 34 3.386 2.574 -3.651 1.00 0.00 C ATOM 525 C ARG A 34 4.474 3.115 -4.568 1.00 0.00 C ATOM 526 O ARG A 34 4.316 3.134 -5.788 1.00 0.00 O ATOM 527 CB ARG A 34 2.606 3.741 -3.041 1.00 0.00 C ATOM 528 CG ARG A 34 1.183 3.289 -2.708 1.00 0.00 C ATOM 529 CD ARG A 34 0.264 3.591 -3.891 1.00 0.00 C ATOM 530 NE ARG A 34 -1.029 2.937 -3.713 1.00 0.00 N ATOM 531 CZ ARG A 34 -1.894 2.833 -4.717 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.589 3.303 -5.897 1.00 0.00 N ATOM 533 NH2 ARG A 34 -3.049 2.258 -4.522 1.00 0.00 N ATOM 0 H ARG A 34 3.772 2.076 -1.647 1.00 0.00 H new ATOM 0 HA ARG A 34 2.707 1.951 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.106 4.094 -2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.579 4.578 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.171 2.222 -2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.826 3.803 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.124 4.668 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.727 3.248 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.273 2.552 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.685 3.751 -6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.254 3.222 -6.666 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.286 1.890 -3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.715 2.177 -5.291 1.00 0.00 H new ATOM 547 N GLN A 35 5.578 3.551 -3.968 1.00 0.00 N ATOM 548 CA GLN A 35 6.699 4.092 -4.728 1.00 0.00 C ATOM 549 C GLN A 35 7.280 3.024 -5.654 1.00 0.00 C ATOM 550 O GLN A 35 7.635 3.307 -6.799 1.00 0.00 O ATOM 551 CB GLN A 35 7.781 4.593 -3.765 1.00 0.00 C ATOM 552 CG GLN A 35 8.919 5.253 -4.551 1.00 0.00 C ATOM 553 CD GLN A 35 9.693 6.208 -3.645 1.00 0.00 C ATOM 554 OE1 GLN A 35 10.580 5.781 -2.905 1.00 0.00 O ATOM 555 NE2 GLN A 35 9.406 7.481 -3.655 1.00 0.00 N ATOM 0 H GLN A 35 5.720 3.540 -2.958 1.00 0.00 H new ATOM 0 HA GLN A 35 6.344 4.924 -5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.351 5.307 -3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.169 3.761 -3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.589 4.490 -4.946 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.515 5.796 -5.405 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.671 7.833 -4.268 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.917 8.124 -3.049 1.00 0.00 H new ATOM 564 N GLU A 36 7.366 1.795 -5.147 1.00 0.00 N ATOM 565 CA GLU A 36 7.897 0.685 -5.933 1.00 0.00 C ATOM 566 C GLU A 36 6.981 0.377 -7.114 1.00 0.00 C ATOM 567 O GLU A 36 7.449 0.148 -8.230 1.00 0.00 O ATOM 568 CB GLU A 36 8.027 -0.562 -5.051 1.00 0.00 C ATOM 569 CG GLU A 36 8.797 -1.657 -5.807 1.00 0.00 C ATOM 570 CD GLU A 36 10.290 -1.325 -5.874 1.00 0.00 C ATOM 571 OE1 GLU A 36 10.762 -0.593 -5.017 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.942 -1.813 -6.783 1.00 0.00 O ATOM 0 H GLU A 36 7.077 1.545 -4.201 1.00 0.00 H new ATOM 0 HA GLU A 36 8.878 0.970 -6.312 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.547 -0.312 -4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.038 -0.926 -4.772 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.655 -2.617 -5.310 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.397 -1.759 -6.816 1.00 0.00 H new ATOM 579 N TYR A 37 5.674 0.367 -6.854 1.00 0.00 N ATOM 580 CA TYR A 37 4.690 0.079 -7.895 1.00 0.00 C ATOM 581 C TYR A 37 4.901 0.972 -9.118 1.00 0.00 C ATOM 582 O TYR A 37 4.746 0.522 -10.254 1.00 0.00 O ATOM 583 CB TYR A 37 3.273 0.278 -7.347 1.00 0.00 C ATOM 584 CG TYR A 37 2.263 0.055 -8.453 1.00 0.00 C ATOM 585 CD1 TYR A 37 2.129 -1.212 -9.035 1.00 0.00 C ATOM 586 CD2 TYR A 37 1.461 1.116 -8.895 1.00 0.00 C ATOM 587 CE1 TYR A 37 1.196 -1.417 -10.060 1.00 0.00 C ATOM 588 CE2 TYR A 37 0.529 0.911 -9.920 1.00 0.00 C ATOM 589 CZ TYR A 37 0.397 -0.356 -10.501 1.00 0.00 C ATOM 590 OH TYR A 37 -0.522 -0.558 -11.511 1.00 0.00 O ATOM 0 H TYR A 37 5.274 0.554 -5.935 1.00 0.00 H new ATOM 0 HA TYR A 37 4.819 -0.959 -8.203 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.089 -0.416 -6.527 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.167 1.284 -6.942 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.745 -2.031 -8.694 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.562 2.092 -8.445 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.093 -2.394 -10.510 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.087 1.729 -10.262 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.994 0.280 -11.696 1.00 0.00 H new ATOM 600 N LEU A 38 5.250 2.235 -8.882 1.00 0.00 N ATOM 601 CA LEU A 38 5.472 3.174 -9.981 1.00 0.00 C ATOM 602 C LEU A 38 6.549 2.645 -10.924 1.00 0.00 C ATOM 603 O LEU A 38 6.292 2.411 -12.104 1.00 0.00 O ATOM 604 CB LEU A 38 5.892 4.551 -9.445 1.00 0.00 C ATOM 605 CG LEU A 38 5.129 4.877 -8.154 1.00 0.00 C ATOM 606 CD1 LEU A 38 5.411 6.325 -7.743 1.00 0.00 C ATOM 607 CD2 LEU A 38 3.623 4.694 -8.380 1.00 0.00 C ATOM 0 H LEU A 38 5.384 2.629 -7.951 1.00 0.00 H new ATOM 0 HA LEU A 38 4.535 3.279 -10.528 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.965 4.562 -9.254 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.694 5.316 -10.195 1.00 0.00 H new ATOM 0 HG LEU A 38 5.459 4.203 -7.363 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.868 6.555 -6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.480 6.454 -7.574 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.085 6.998 -8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.086 4.927 -7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.290 5.363 -9.174 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.421 3.662 -8.667 1.00 0.00 H new ATOM 619 N LYS A 39 7.754 2.458 -10.389 1.00 0.00 N ATOM 620 CA LYS A 39 8.869 1.954 -11.187 1.00 0.00 C ATOM 621 C LYS A 39 8.605 0.517 -11.633 1.00 0.00 C ATOM 622 O LYS A 39 9.294 -0.006 -12.512 1.00 0.00 O ATOM 623 CB LYS A 39 10.162 2.006 -10.365 1.00 0.00 C ATOM 624 CG LYS A 39 10.453 3.452 -9.942 1.00 0.00 C ATOM 625 CD LYS A 39 11.361 3.456 -8.707 1.00 0.00 C ATOM 626 CE LYS A 39 12.718 2.837 -9.061 1.00 0.00 C ATOM 627 NZ LYS A 39 13.729 3.238 -8.044 1.00 0.00 N ATOM 0 H LYS A 39 7.982 2.647 -9.413 1.00 0.00 H new ATOM 0 HA LYS A 39 8.973 2.583 -12.071 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.069 1.372 -9.484 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.993 1.615 -10.952 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.932 3.991 -10.759 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.520 3.971 -9.721 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.498 4.476 -8.348 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.894 2.894 -7.898 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.635 1.751 -9.098 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.033 3.167 -10.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.649 2.818 -8.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.815 4.274 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.430 2.902 -7.106 1.00 0.00 H new ATOM 641 N GLY A 40 7.606 -0.116 -11.021 1.00 0.00 N ATOM 642 CA GLY A 40 7.258 -1.492 -11.357 1.00 0.00 C ATOM 643 C GLY A 40 6.199 -1.541 -12.454 1.00 0.00 C ATOM 644 O GLY A 40 5.976 -2.586 -13.064 1.00 0.00 O ATOM 0 H GLY A 40 7.026 0.301 -10.293 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.150 -2.026 -11.685 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.889 -2.004 -10.468 1.00 0.00 H new ATOM 648 N PHE A 41 5.546 -0.404 -12.701 1.00 0.00 N ATOM 649 CA PHE A 41 4.511 -0.334 -13.729 1.00 0.00 C ATOM 650 C PHE A 41 5.112 -0.590 -15.113 1.00 0.00 C ATOM 651 O PHE A 41 5.146 -1.730 -15.578 1.00 0.00 O ATOM 652 CB PHE A 41 3.825 1.037 -13.690 1.00 0.00 C ATOM 653 CG PHE A 41 2.684 1.066 -14.682 1.00 0.00 C ATOM 654 CD1 PHE A 41 1.561 0.252 -14.480 1.00 0.00 C ATOM 655 CD2 PHE A 41 2.747 1.906 -15.802 1.00 0.00 C ATOM 656 CE1 PHE A 41 0.504 0.279 -15.398 1.00 0.00 C ATOM 657 CE2 PHE A 41 1.689 1.931 -16.719 1.00 0.00 C ATOM 658 CZ PHE A 41 0.567 1.118 -16.516 1.00 0.00 C ATOM 0 H PHE A 41 5.715 0.472 -12.207 1.00 0.00 H new ATOM 0 HA PHE A 41 3.767 -1.106 -13.530 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.452 1.239 -12.686 1.00 0.00 H new ATOM 0 HB3 PHE A 41 4.545 1.821 -13.926 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.511 -0.395 -13.617 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.612 2.534 -15.958 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.361 -0.349 -15.243 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.738 2.577 -17.583 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.250 1.139 -17.222 1.00 0.00 H new ATOM 668 N ARG A 42 5.595 0.471 -15.761 1.00 0.00 N ATOM 669 CA ARG A 42 6.206 0.338 -17.081 1.00 0.00 C ATOM 670 C ARG A 42 7.719 0.200 -16.936 1.00 0.00 C ATOM 671 O ARG A 42 8.447 1.193 -16.958 1.00 0.00 O ATOM 672 CB ARG A 42 5.875 1.560 -17.946 1.00 0.00 C ATOM 673 CG ARG A 42 6.308 1.300 -19.395 1.00 0.00 C ATOM 674 CD ARG A 42 5.808 2.437 -20.291 1.00 0.00 C ATOM 675 NE ARG A 42 6.135 2.165 -21.687 1.00 0.00 N ATOM 676 CZ ARG A 42 5.444 1.279 -22.403 1.00 0.00 C ATOM 677 NH1 ARG A 42 4.448 0.628 -21.864 1.00 0.00 N ATOM 678 NH2 ARG A 42 5.763 1.063 -23.650 1.00 0.00 N ATOM 0 H ARG A 42 5.575 1.423 -15.396 1.00 0.00 H new ATOM 0 HA ARG A 42 5.807 -0.553 -17.566 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.805 1.766 -17.907 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.384 2.442 -17.557 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.394 1.228 -19.454 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.906 0.347 -19.740 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.730 2.550 -20.179 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.261 3.379 -19.981 1.00 0.00 H new ATOM 0 HE ARG A 42 6.910 2.664 -22.124 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.196 0.797 -20.890 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.922 -0.049 -22.417 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.539 1.572 -24.073 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.236 0.385 -24.201 1.00 0.00 H new TER 692 ARG A 42