USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.02 X(o=-1,f=-0.87) USER MOD Single : A 15 GLN : amide:sc= -0.0187 X(o=-0.019,f=-0.019) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 117:sc= -0.518 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.225 K(o=-0.23,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 4.265 9.095 4.085 1.00 0.00 N ATOM 19 CA CYS A 2 3.845 7.818 3.429 1.00 0.00 C ATOM 20 C CYS A 2 3.358 6.811 4.480 1.00 0.00 C ATOM 21 O CYS A 2 3.468 7.038 5.671 1.00 0.00 O ATOM 22 CB CYS A 2 5.094 7.299 2.708 1.00 0.00 C ATOM 23 SG CYS A 2 6.310 6.703 3.914 1.00 0.00 S ATOM 0 HA CYS A 2 3.018 7.968 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.821 6.493 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.530 8.094 2.103 1.00 0.00 H new ATOM 28 N LEU A 3 2.815 5.704 4.042 1.00 0.00 N ATOM 29 CA LEU A 3 2.309 4.677 5.001 1.00 0.00 C ATOM 30 C LEU A 3 3.125 3.391 4.866 1.00 0.00 C ATOM 31 O LEU A 3 3.358 2.905 3.775 1.00 0.00 O ATOM 32 CB LEU A 3 0.848 4.433 4.601 1.00 0.00 C ATOM 33 CG LEU A 3 0.078 5.757 4.603 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.303 5.548 3.981 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.079 6.255 6.042 1.00 0.00 C ATOM 0 H LEU A 3 2.700 5.467 3.057 1.00 0.00 H new ATOM 0 HA LEU A 3 2.392 5.004 6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.804 3.978 3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.384 3.732 5.295 1.00 0.00 H new ATOM 0 HG LEU A 3 0.628 6.496 4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.850 6.491 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.191 5.196 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.855 4.808 4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.627 7.197 6.043 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.628 5.515 6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.906 6.407 6.484 1.00 0.00 H new ATOM 47 N GLU A 4 3.563 2.840 5.969 1.00 0.00 N ATOM 48 CA GLU A 4 4.373 1.583 5.916 1.00 0.00 C ATOM 49 C GLU A 4 3.505 0.406 5.454 1.00 0.00 C ATOM 50 O GLU A 4 2.338 0.563 5.151 1.00 0.00 O ATOM 51 CB GLU A 4 4.862 1.362 7.350 1.00 0.00 C ATOM 52 CG GLU A 4 5.972 2.368 7.674 1.00 0.00 C ATOM 53 CD GLU A 4 5.470 3.367 8.721 1.00 0.00 C ATOM 54 OE1 GLU A 4 4.822 4.327 8.333 1.00 0.00 O ATOM 55 OE2 GLU A 4 5.741 3.156 9.891 1.00 0.00 O ATOM 0 H GLU A 4 3.395 3.206 6.906 1.00 0.00 H new ATOM 0 HA GLU A 4 5.201 1.658 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.035 1.480 8.050 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.234 0.344 7.465 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.852 1.845 8.048 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.274 2.895 6.769 1.00 0.00 H new ATOM 62 N ILE A 5 4.070 -0.773 5.396 1.00 0.00 N ATOM 63 CA ILE A 5 3.282 -1.964 4.951 1.00 0.00 C ATOM 64 C ILE A 5 2.173 -2.274 5.972 1.00 0.00 C ATOM 65 O ILE A 5 2.269 -1.915 7.132 1.00 0.00 O ATOM 66 CB ILE A 5 4.312 -3.103 4.849 1.00 0.00 C ATOM 67 CG1 ILE A 5 3.944 -4.027 3.671 1.00 0.00 C ATOM 68 CG2 ILE A 5 4.372 -3.901 6.160 1.00 0.00 C ATOM 69 CD1 ILE A 5 2.973 -5.125 4.122 1.00 0.00 C ATOM 0 H ILE A 5 5.043 -0.963 5.637 1.00 0.00 H new ATOM 0 HA ILE A 5 2.776 -1.809 3.998 1.00 0.00 H new ATOM 0 HB ILE A 5 5.298 -2.673 4.672 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.491 -3.441 2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.847 -4.480 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.106 -4.701 6.066 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.660 -3.239 6.976 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.392 -4.331 6.370 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.728 -5.765 3.274 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.439 -5.723 4.905 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.061 -4.669 4.508 1.00 0.00 H new ATOM 81 N PHE A 6 1.119 -2.927 5.538 1.00 0.00 N ATOM 82 CA PHE A 6 -0.019 -3.265 6.455 1.00 0.00 C ATOM 83 C PHE A 6 -0.615 -1.987 7.069 1.00 0.00 C ATOM 84 O PHE A 6 -0.971 -1.956 8.233 1.00 0.00 O ATOM 85 CB PHE A 6 0.573 -4.175 7.545 1.00 0.00 C ATOM 86 CG PHE A 6 0.881 -5.542 6.970 1.00 0.00 C ATOM 87 CD1 PHE A 6 -0.058 -6.195 6.161 1.00 0.00 C ATOM 88 CD2 PHE A 6 2.108 -6.158 7.251 1.00 0.00 C ATOM 89 CE1 PHE A 6 0.230 -7.459 5.633 1.00 0.00 C ATOM 90 CE2 PHE A 6 2.394 -7.422 6.723 1.00 0.00 C ATOM 91 CZ PHE A 6 1.456 -8.072 5.913 1.00 0.00 C ATOM 0 H PHE A 6 0.998 -3.244 4.576 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.829 -3.763 5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.482 -3.728 7.949 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.130 -4.270 8.372 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.005 -5.723 5.945 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.833 -5.657 7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.495 -7.961 5.009 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.339 -7.896 6.941 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.678 -9.047 5.504 1.00 0.00 H new ATOM 101 N LYS A 7 -0.733 -0.936 6.292 1.00 0.00 N ATOM 102 CA LYS A 7 -1.314 0.337 6.825 1.00 0.00 C ATOM 103 C LYS A 7 -2.600 0.685 6.067 1.00 0.00 C ATOM 104 O LYS A 7 -2.633 0.669 4.851 1.00 0.00 O ATOM 105 CB LYS A 7 -0.246 1.408 6.584 1.00 0.00 C ATOM 106 CG LYS A 7 0.815 1.340 7.686 1.00 0.00 C ATOM 107 CD LYS A 7 0.333 2.117 8.915 1.00 0.00 C ATOM 108 CE LYS A 7 -0.106 1.133 10.005 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.265 1.960 11.236 1.00 0.00 N ATOM 0 H LYS A 7 -0.452 -0.905 5.312 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.572 0.257 7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.219 1.258 5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.706 2.396 6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.009 0.301 7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.755 1.758 7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.132 2.757 9.289 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.497 2.769 8.643 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.041 0.641 9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.637 0.349 10.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.565 1.353 12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.642 2.411 11.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.984 2.693 11.071 1.00 0.00 H new ATOM 123 N ALA A 8 -3.657 0.997 6.780 1.00 0.00 N ATOM 124 CA ALA A 8 -4.953 1.345 6.112 1.00 0.00 C ATOM 125 C ALA A 8 -4.748 2.450 5.068 1.00 0.00 C ATOM 126 O ALA A 8 -4.239 3.515 5.366 1.00 0.00 O ATOM 127 CB ALA A 8 -5.864 1.839 7.238 1.00 0.00 C ATOM 0 H ALA A 8 -3.678 1.026 7.799 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.377 0.491 5.584 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.835 2.114 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.993 1.047 7.975 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.413 2.709 7.716 1.00 0.00 H new ATOM 133 N CYS A 9 -5.141 2.195 3.844 1.00 0.00 N ATOM 134 CA CYS A 9 -4.976 3.216 2.766 1.00 0.00 C ATOM 135 C CYS A 9 -6.193 3.202 1.830 1.00 0.00 C ATOM 136 O CYS A 9 -6.903 2.218 1.736 1.00 0.00 O ATOM 137 CB CYS A 9 -3.712 2.792 2.015 1.00 0.00 C ATOM 138 SG CYS A 9 -3.442 3.903 0.612 1.00 0.00 S ATOM 0 H CYS A 9 -5.571 1.319 3.545 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.896 4.229 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.852 2.819 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.812 1.765 1.665 1.00 0.00 H new ATOM 143 N ASN A 10 -6.436 4.288 1.137 1.00 0.00 N ATOM 144 CA ASN A 10 -7.605 4.345 0.206 1.00 0.00 C ATOM 145 C ASN A 10 -7.209 3.835 -1.187 1.00 0.00 C ATOM 146 O ASN A 10 -6.043 3.835 -1.538 1.00 0.00 O ATOM 147 CB ASN A 10 -7.997 5.824 0.145 1.00 0.00 C ATOM 148 CG ASN A 10 -8.903 6.165 1.332 1.00 0.00 C ATOM 149 OD1 ASN A 10 -8.512 6.015 2.473 1.00 0.00 O ATOM 150 ND2 ASN A 10 -10.105 6.621 1.111 1.00 0.00 N ATOM 0 H ASN A 10 -5.874 5.138 1.176 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.429 3.719 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.104 6.448 0.165 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.513 6.036 -0.792 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.715 6.851 1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.435 6.747 0.154 1.00 0.00 H new ATOM 157 N PRO A 11 -8.202 3.419 -1.940 1.00 0.00 N ATOM 158 CA PRO A 11 -7.957 2.902 -3.314 1.00 0.00 C ATOM 159 C PRO A 11 -7.567 4.045 -4.263 1.00 0.00 C ATOM 160 O PRO A 11 -6.693 3.896 -5.095 1.00 0.00 O ATOM 161 CB PRO A 11 -9.301 2.295 -3.713 1.00 0.00 C ATOM 162 CG PRO A 11 -10.312 3.012 -2.877 1.00 0.00 C ATOM 163 CD PRO A 11 -9.629 3.388 -1.588 1.00 0.00 C ATOM 0 HA PRO A 11 -7.139 2.183 -3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.497 2.435 -4.776 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.321 1.222 -3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.679 3.900 -3.392 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.175 2.375 -2.685 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.971 4.356 -1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.831 2.660 -0.802 1.00 0.00 H new ATOM 171 N SER A 12 -8.208 5.182 -4.139 1.00 0.00 N ATOM 172 CA SER A 12 -7.878 6.338 -5.029 1.00 0.00 C ATOM 173 C SER A 12 -6.646 7.090 -4.504 1.00 0.00 C ATOM 174 O SER A 12 -5.887 7.654 -5.270 1.00 0.00 O ATOM 175 CB SER A 12 -9.118 7.239 -4.988 1.00 0.00 C ATOM 176 OG SER A 12 -9.304 7.736 -3.666 1.00 0.00 O ATOM 0 H SER A 12 -8.947 5.359 -3.458 1.00 0.00 H new ATOM 0 HA SER A 12 -7.639 6.018 -6.043 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.001 8.068 -5.686 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.998 6.678 -5.304 1.00 0.00 H new ATOM 0 HG SER A 12 -10.096 8.313 -3.642 1.00 0.00 H new ATOM 182 N ASN A 13 -6.446 7.108 -3.207 1.00 0.00 N ATOM 183 CA ASN A 13 -5.270 7.831 -2.638 1.00 0.00 C ATOM 184 C ASN A 13 -4.170 6.841 -2.232 1.00 0.00 C ATOM 185 O ASN A 13 -4.169 6.316 -1.134 1.00 0.00 O ATOM 186 CB ASN A 13 -5.818 8.571 -1.412 1.00 0.00 C ATOM 187 CG ASN A 13 -4.788 9.593 -0.916 1.00 0.00 C ATOM 188 OD1 ASN A 13 -4.175 10.289 -1.702 1.00 0.00 O ATOM 189 ND2 ASN A 13 -4.571 9.714 0.367 1.00 0.00 N ATOM 0 H ASN A 13 -7.048 6.653 -2.520 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.818 8.513 -3.358 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.750 9.075 -1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.048 7.859 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.888 10.391 0.707 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.084 9.131 1.028 1.00 0.00 H new ATOM 196 N ASP A 14 -3.227 6.593 -3.110 1.00 0.00 N ATOM 197 CA ASP A 14 -2.114 5.651 -2.777 1.00 0.00 C ATOM 198 C ASP A 14 -1.009 6.413 -2.033 1.00 0.00 C ATOM 199 O ASP A 14 -0.233 7.135 -2.632 1.00 0.00 O ATOM 200 CB ASP A 14 -1.604 5.133 -4.128 1.00 0.00 C ATOM 201 CG ASP A 14 -0.676 3.934 -3.907 1.00 0.00 C ATOM 202 OD1 ASP A 14 0.433 4.141 -3.440 1.00 0.00 O ATOM 203 OD2 ASP A 14 -1.089 2.827 -4.212 1.00 0.00 O ATOM 0 H ASP A 14 -3.181 7.003 -4.043 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.434 4.831 -2.134 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.445 4.842 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.071 5.925 -4.654 1.00 0.00 H new ATOM 208 N GLN A 15 -0.945 6.272 -0.733 1.00 0.00 N ATOM 209 CA GLN A 15 0.097 7.006 0.052 1.00 0.00 C ATOM 210 C GLN A 15 1.078 6.034 0.723 1.00 0.00 C ATOM 211 O GLN A 15 1.547 6.282 1.815 1.00 0.00 O ATOM 212 CB GLN A 15 -0.688 7.790 1.109 1.00 0.00 C ATOM 213 CG GLN A 15 -1.575 8.836 0.427 1.00 0.00 C ATOM 214 CD GLN A 15 -0.716 10.013 -0.043 1.00 0.00 C ATOM 215 OE1 GLN A 15 -0.309 10.838 0.751 1.00 0.00 O ATOM 216 NE2 GLN A 15 -0.421 10.127 -1.311 1.00 0.00 N ATOM 0 H GLN A 15 -1.567 5.682 -0.181 1.00 0.00 H new ATOM 0 HA GLN A 15 0.699 7.653 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.301 7.109 1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.001 8.278 1.799 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.093 8.390 -0.422 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.340 9.186 1.120 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.762 9.435 -1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.150 10.908 -1.633 1.00 0.00 H new ATOM 225 N CYS A 16 1.404 4.942 0.076 1.00 0.00 N ATOM 226 CA CYS A 16 2.369 3.968 0.681 1.00 0.00 C ATOM 227 C CYS A 16 3.797 4.527 0.611 1.00 0.00 C ATOM 228 O CYS A 16 4.078 5.440 -0.145 1.00 0.00 O ATOM 229 CB CYS A 16 2.258 2.702 -0.173 1.00 0.00 C ATOM 230 SG CYS A 16 0.632 1.937 0.050 1.00 0.00 S ATOM 0 H CYS A 16 1.045 4.682 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 16 2.146 3.773 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.411 2.949 -1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.041 1.997 0.106 1.00 0.00 H new ATOM 235 N CYS A 17 4.700 3.983 1.390 1.00 0.00 N ATOM 236 CA CYS A 17 6.112 4.479 1.365 1.00 0.00 C ATOM 237 C CYS A 17 6.847 3.915 0.144 1.00 0.00 C ATOM 238 O CYS A 17 6.917 2.716 -0.052 1.00 0.00 O ATOM 239 CB CYS A 17 6.749 3.970 2.661 1.00 0.00 C ATOM 240 SG CYS A 17 5.923 4.726 4.085 1.00 0.00 S ATOM 0 H CYS A 17 4.521 3.218 2.041 1.00 0.00 H new ATOM 0 HA CYS A 17 6.162 5.566 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.668 2.884 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.812 4.211 2.674 1.00 0.00 H new ATOM 245 N LYS A 18 7.393 4.779 -0.677 1.00 0.00 N ATOM 246 CA LYS A 18 8.129 4.311 -1.894 1.00 0.00 C ATOM 247 C LYS A 18 9.478 3.680 -1.511 1.00 0.00 C ATOM 248 O LYS A 18 10.077 2.972 -2.298 1.00 0.00 O ATOM 249 CB LYS A 18 8.350 5.570 -2.738 1.00 0.00 C ATOM 250 CG LYS A 18 8.263 5.214 -4.225 1.00 0.00 C ATOM 251 CD LYS A 18 6.971 5.786 -4.812 1.00 0.00 C ATOM 252 CE LYS A 18 6.985 5.626 -6.336 1.00 0.00 C ATOM 253 NZ LYS A 18 6.212 4.380 -6.605 1.00 0.00 N ATOM 0 H LYS A 18 7.361 5.791 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 18 7.570 3.547 -2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.602 6.322 -2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.325 6.004 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.126 5.615 -4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.285 4.132 -4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.108 5.271 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.874 6.839 -4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.529 6.486 -6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.004 5.547 -6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.179 4.206 -7.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.673 3.577 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.244 4.487 -6.241 1.00 0.00 H new ATOM 267 N SER A 19 9.958 3.928 -0.313 1.00 0.00 N ATOM 268 CA SER A 19 11.266 3.338 0.117 1.00 0.00 C ATOM 269 C SER A 19 11.206 1.807 0.053 1.00 0.00 C ATOM 270 O SER A 19 12.129 1.161 -0.406 1.00 0.00 O ATOM 271 CB SER A 19 11.462 3.803 1.562 1.00 0.00 C ATOM 272 OG SER A 19 11.660 5.211 1.579 1.00 0.00 O ATOM 0 H SER A 19 9.499 4.514 0.385 1.00 0.00 H new ATOM 0 HA SER A 19 12.087 3.653 -0.527 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.591 3.539 2.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.320 3.298 2.006 1.00 0.00 H new ATOM 0 HG SER A 19 11.784 5.513 2.503 1.00 0.00 H new ATOM 278 N SER A 20 10.119 1.226 0.503 1.00 0.00 N ATOM 279 CA SER A 20 9.989 -0.264 0.465 1.00 0.00 C ATOM 280 C SER A 20 9.088 -0.697 -0.704 1.00 0.00 C ATOM 281 O SER A 20 8.551 -1.789 -0.703 1.00 0.00 O ATOM 282 CB SER A 20 9.349 -0.639 1.805 1.00 0.00 C ATOM 283 OG SER A 20 10.346 -0.636 2.819 1.00 0.00 O ATOM 0 H SER A 20 9.317 1.720 0.895 1.00 0.00 H new ATOM 0 HA SER A 20 10.950 -0.756 0.318 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.558 0.069 2.054 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.886 -1.623 1.737 1.00 0.00 H new ATOM 0 HG SER A 20 9.939 -0.874 3.678 1.00 0.00 H new ATOM 289 N LYS A 21 8.923 0.152 -1.700 1.00 0.00 N ATOM 290 CA LYS A 21 8.059 -0.195 -2.875 1.00 0.00 C ATOM 291 C LYS A 21 6.706 -0.742 -2.399 1.00 0.00 C ATOM 292 O LYS A 21 6.339 -1.866 -2.688 1.00 0.00 O ATOM 293 CB LYS A 21 8.847 -1.257 -3.655 1.00 0.00 C ATOM 294 CG LYS A 21 9.757 -0.569 -4.677 1.00 0.00 C ATOM 295 CD LYS A 21 11.140 -0.337 -4.060 1.00 0.00 C ATOM 296 CE LYS A 21 12.147 -1.316 -4.674 1.00 0.00 C ATOM 297 NZ LYS A 21 13.216 -1.473 -3.646 1.00 0.00 N ATOM 0 H LYS A 21 9.354 1.075 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 21 7.838 0.672 -3.497 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.443 -1.860 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.161 -1.935 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.846 -1.184 -5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.321 0.381 -4.985 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.461 0.690 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.095 -0.475 -2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.677 -2.273 -4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.553 -0.929 -5.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.941 -2.130 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.651 -0.548 -3.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.802 -1.850 -2.770 1.00 0.00 H new ATOM 311 N LEU A 22 5.969 0.050 -1.663 1.00 0.00 N ATOM 312 CA LEU A 22 4.643 -0.413 -1.153 1.00 0.00 C ATOM 313 C LEU A 22 3.509 0.224 -1.963 1.00 0.00 C ATOM 314 O LEU A 22 3.641 1.316 -2.483 1.00 0.00 O ATOM 315 CB LEU A 22 4.591 0.053 0.306 1.00 0.00 C ATOM 316 CG LEU A 22 5.709 -0.624 1.107 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.779 -0.011 2.507 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.422 -2.124 1.218 1.00 0.00 C ATOM 0 H LEU A 22 6.229 0.999 -1.393 1.00 0.00 H new ATOM 0 HA LEU A 22 4.524 -1.493 -1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.700 1.136 0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.621 -0.190 0.741 1.00 0.00 H new ATOM 0 HG LEU A 22 6.661 -0.474 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.574 -0.493 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.986 1.056 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.827 -0.159 3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.217 -2.605 1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.469 -2.276 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.375 -2.560 0.220 1.00 0.00 H new ATOM 330 N VAL A 23 2.396 -0.457 -2.069 1.00 0.00 N ATOM 331 CA VAL A 23 1.239 0.094 -2.843 1.00 0.00 C ATOM 332 C VAL A 23 -0.078 -0.246 -2.133 1.00 0.00 C ATOM 333 O VAL A 23 -0.228 -1.312 -1.566 1.00 0.00 O ATOM 334 CB VAL A 23 1.300 -0.579 -4.224 1.00 0.00 C ATOM 335 CG1 VAL A 23 2.459 0.010 -5.033 1.00 0.00 C ATOM 336 CG2 VAL A 23 1.508 -2.092 -4.068 1.00 0.00 C ATOM 0 H VAL A 23 2.237 -1.374 -1.652 1.00 0.00 H new ATOM 0 HA VAL A 23 1.287 1.180 -2.929 1.00 0.00 H new ATOM 0 HB VAL A 23 0.359 -0.399 -4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.500 -0.469 -6.011 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.307 1.082 -5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.397 -0.163 -4.505 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.549 -2.557 -5.053 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.443 -2.278 -3.539 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.680 -2.517 -3.501 1.00 0.00 H new ATOM 346 N CYS A 24 -1.031 0.653 -2.161 1.00 0.00 N ATOM 347 CA CYS A 24 -2.340 0.385 -1.488 1.00 0.00 C ATOM 348 C CYS A 24 -3.133 -0.655 -2.289 1.00 0.00 C ATOM 349 O CYS A 24 -3.740 -0.345 -3.297 1.00 0.00 O ATOM 350 CB CYS A 24 -3.073 1.731 -1.467 1.00 0.00 C ATOM 351 SG CYS A 24 -2.094 2.938 -0.539 1.00 0.00 S ATOM 0 H CYS A 24 -0.959 1.561 -2.621 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.214 -0.013 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.235 2.085 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.055 1.615 -1.009 1.00 0.00 H new ATOM 356 N SER A 25 -3.120 -1.888 -1.849 1.00 0.00 N ATOM 357 CA SER A 25 -3.862 -2.957 -2.583 1.00 0.00 C ATOM 358 C SER A 25 -5.312 -3.033 -2.093 1.00 0.00 C ATOM 359 O SER A 25 -5.571 -3.120 -0.908 1.00 0.00 O ATOM 360 CB SER A 25 -3.116 -4.254 -2.261 1.00 0.00 C ATOM 361 OG SER A 25 -2.107 -4.468 -3.239 1.00 0.00 O ATOM 0 H SER A 25 -2.627 -2.200 -1.012 1.00 0.00 H new ATOM 0 HA SER A 25 -3.902 -2.766 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.670 -4.194 -1.268 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.811 -5.094 -2.248 1.00 0.00 H new ATOM 0 HG SER A 25 -1.625 -5.297 -3.036 1.00 0.00 H new ATOM 367 N ARG A 26 -6.257 -3.005 -3.002 1.00 0.00 N ATOM 368 CA ARG A 26 -7.698 -3.081 -2.597 1.00 0.00 C ATOM 369 C ARG A 26 -8.041 -4.488 -2.079 1.00 0.00 C ATOM 370 O ARG A 26 -8.983 -4.664 -1.330 1.00 0.00 O ATOM 371 CB ARG A 26 -8.502 -2.755 -3.866 1.00 0.00 C ATOM 372 CG ARG A 26 -8.242 -3.811 -4.950 1.00 0.00 C ATOM 373 CD ARG A 26 -9.550 -4.127 -5.685 1.00 0.00 C ATOM 374 NE ARG A 26 -9.614 -3.146 -6.807 1.00 0.00 N ATOM 375 CZ ARG A 26 -9.849 -1.883 -6.563 1.00 0.00 C ATOM 376 NH1 ARG A 26 -10.991 -1.520 -6.039 1.00 0.00 N ATOM 377 NH2 ARG A 26 -8.941 -0.986 -6.842 1.00 0.00 N ATOM 0 H ARG A 26 -6.094 -2.933 -4.006 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.927 -2.387 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.566 -2.720 -3.631 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.225 -1.768 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.496 -3.446 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.838 -4.718 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.555 -5.152 -6.057 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.409 -4.024 -5.022 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.474 -3.461 -7.767 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.698 -2.222 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.175 -0.535 -5.849 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.051 -1.271 -7.249 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.123 -0.000 -6.652 1.00 0.00 H new ATOM 391 N LYS A 27 -7.279 -5.485 -2.466 1.00 0.00 N ATOM 392 CA LYS A 27 -7.553 -6.876 -1.991 1.00 0.00 C ATOM 393 C LYS A 27 -7.161 -7.011 -0.515 1.00 0.00 C ATOM 394 O LYS A 27 -7.832 -7.670 0.255 1.00 0.00 O ATOM 395 CB LYS A 27 -6.675 -7.780 -2.864 1.00 0.00 C ATOM 396 CG LYS A 27 -7.122 -7.679 -4.326 1.00 0.00 C ATOM 397 CD LYS A 27 -6.964 -9.041 -5.007 1.00 0.00 C ATOM 398 CE LYS A 27 -6.360 -8.852 -6.403 1.00 0.00 C ATOM 399 NZ LYS A 27 -4.886 -8.974 -6.213 1.00 0.00 N ATOM 0 H LYS A 27 -6.478 -5.393 -3.091 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.608 -7.139 -2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.629 -7.486 -2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.747 -8.813 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.161 -7.354 -4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.527 -6.929 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.323 -9.687 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.933 -9.535 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.731 -9.606 -7.098 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.624 -7.879 -6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.407 -8.855 -7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.559 -8.240 -5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.663 -9.913 -5.825 1.00 0.00 H new ATOM 413 N THR A 28 -6.081 -6.381 -0.121 1.00 0.00 N ATOM 414 CA THR A 28 -5.636 -6.457 1.305 1.00 0.00 C ATOM 415 C THR A 28 -6.166 -5.251 2.103 1.00 0.00 C ATOM 416 O THR A 28 -6.174 -5.268 3.318 1.00 0.00 O ATOM 417 CB THR A 28 -4.104 -6.444 1.248 1.00 0.00 C ATOM 418 OG1 THR A 28 -3.661 -5.309 0.515 1.00 0.00 O ATOM 419 CG2 THR A 28 -3.604 -7.723 0.568 1.00 0.00 C ATOM 0 H THR A 28 -5.487 -5.816 -0.728 1.00 0.00 H new ATOM 0 HA THR A 28 -6.015 -7.349 1.805 1.00 0.00 H new ATOM 0 HB THR A 28 -3.707 -6.395 2.262 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.137 -4.725 1.102 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.515 -7.712 0.528 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.938 -8.591 1.136 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.003 -7.777 -0.445 1.00 0.00 H new ATOM 427 N ARG A 29 -6.615 -4.213 1.422 1.00 0.00 N ATOM 428 CA ARG A 29 -7.164 -2.995 2.112 1.00 0.00 C ATOM 429 C ARG A 29 -6.061 -2.189 2.828 1.00 0.00 C ATOM 430 O ARG A 29 -6.344 -1.424 3.732 1.00 0.00 O ATOM 431 CB ARG A 29 -8.198 -3.523 3.118 1.00 0.00 C ATOM 432 CG ARG A 29 -9.348 -2.522 3.254 1.00 0.00 C ATOM 433 CD ARG A 29 -10.076 -2.760 4.582 1.00 0.00 C ATOM 434 NE ARG A 29 -11.114 -3.788 4.278 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.354 -4.753 5.129 1.00 0.00 C ATOM 436 NH1 ARG A 29 -10.436 -5.653 5.376 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.514 -4.819 5.731 1.00 0.00 N ATOM 0 H ARG A 29 -6.623 -4.160 0.403 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.608 -2.307 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.581 -4.488 2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.727 -3.683 4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.964 -1.503 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.042 -2.633 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.388 -3.110 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.529 -1.841 4.954 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.638 -3.738 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.533 -5.603 4.905 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.624 -6.405 6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.230 -4.119 5.537 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.702 -5.571 6.394 1.00 0.00 H new ATOM 451 N TRP A 30 -4.815 -2.327 2.424 1.00 0.00 N ATOM 452 CA TRP A 30 -3.720 -1.535 3.083 1.00 0.00 C ATOM 453 C TRP A 30 -2.455 -1.499 2.208 1.00 0.00 C ATOM 454 O TRP A 30 -2.407 -2.087 1.143 1.00 0.00 O ATOM 455 CB TRP A 30 -3.441 -2.225 4.434 1.00 0.00 C ATOM 456 CG TRP A 30 -3.045 -3.661 4.246 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.043 -4.104 3.449 1.00 0.00 C ATOM 458 CD2 TRP A 30 -3.617 -4.845 4.876 1.00 0.00 C ATOM 459 NE1 TRP A 30 -1.973 -5.481 3.541 1.00 0.00 N ATOM 460 CE2 TRP A 30 -2.922 -5.985 4.409 1.00 0.00 C ATOM 461 CE3 TRP A 30 -4.665 -5.038 5.795 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -3.253 -7.271 4.838 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -5.000 -6.331 6.229 1.00 0.00 C ATOM 464 CH2 TRP A 30 -4.296 -7.445 5.751 1.00 0.00 C ATOM 0 H TRP A 30 -4.511 -2.948 1.674 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.020 -0.497 3.226 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.647 -1.693 4.959 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.330 -2.171 5.062 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.403 -3.482 2.841 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.302 -6.055 3.030 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.215 -4.187 6.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.707 -8.126 4.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -5.805 -6.468 6.936 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.560 -8.437 6.088 1.00 0.00 H new ATOM 475 N CYS A 31 -1.433 -0.807 2.660 1.00 0.00 N ATOM 476 CA CYS A 31 -0.162 -0.718 1.871 1.00 0.00 C ATOM 477 C CYS A 31 0.543 -2.080 1.844 1.00 0.00 C ATOM 478 O CYS A 31 0.990 -2.575 2.859 1.00 0.00 O ATOM 479 CB CYS A 31 0.705 0.310 2.607 1.00 0.00 C ATOM 480 SG CYS A 31 0.297 1.982 2.042 1.00 0.00 S ATOM 0 H CYS A 31 -1.426 -0.299 3.544 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.347 -0.429 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.544 0.231 3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.760 0.104 2.427 1.00 0.00 H new ATOM 485 N LYS A 32 0.647 -2.684 0.690 1.00 0.00 N ATOM 486 CA LYS A 32 1.327 -4.011 0.594 1.00 0.00 C ATOM 487 C LYS A 32 2.505 -3.928 -0.380 1.00 0.00 C ATOM 488 O LYS A 32 2.454 -3.216 -1.365 1.00 0.00 O ATOM 489 CB LYS A 32 0.257 -4.970 0.068 1.00 0.00 C ATOM 490 CG LYS A 32 0.724 -6.415 0.260 1.00 0.00 C ATOM 491 CD LYS A 32 -0.292 -7.371 -0.367 1.00 0.00 C ATOM 492 CE LYS A 32 0.420 -8.647 -0.823 1.00 0.00 C ATOM 493 NZ LYS A 32 -0.659 -9.664 -0.969 1.00 0.00 N ATOM 0 H LYS A 32 0.290 -2.316 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 32 1.729 -4.341 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.683 -4.808 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.067 -4.776 -0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.702 -6.556 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.836 -6.633 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.071 -7.615 0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.782 -6.893 -1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.944 -8.490 -1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.165 -8.965 -0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.246 -10.566 -1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.136 -9.798 -0.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.350 -9.338 -1.675 1.00 0.00 H new ATOM 507 N TYR A 33 3.566 -4.652 -0.111 1.00 0.00 N ATOM 508 CA TYR A 33 4.753 -4.618 -1.023 1.00 0.00 C ATOM 509 C TYR A 33 4.318 -4.900 -2.468 1.00 0.00 C ATOM 510 O TYR A 33 3.454 -5.721 -2.717 1.00 0.00 O ATOM 511 CB TYR A 33 5.704 -5.714 -0.509 1.00 0.00 C ATOM 512 CG TYR A 33 5.133 -7.087 -0.802 1.00 0.00 C ATOM 513 CD1 TYR A 33 4.266 -7.695 0.114 1.00 0.00 C ATOM 514 CD2 TYR A 33 5.467 -7.746 -1.993 1.00 0.00 C ATOM 515 CE1 TYR A 33 3.735 -8.960 -0.159 1.00 0.00 C ATOM 516 CE2 TYR A 33 4.933 -9.010 -2.266 1.00 0.00 C ATOM 517 CZ TYR A 33 4.066 -9.617 -1.349 1.00 0.00 C ATOM 518 OH TYR A 33 3.539 -10.863 -1.618 1.00 0.00 O ATOM 0 H TYR A 33 3.661 -5.264 0.700 1.00 0.00 H new ATOM 0 HA TYR A 33 5.240 -3.643 -1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.680 -5.610 -0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.857 -5.598 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.007 -7.187 1.031 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.136 -7.278 -2.700 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.069 -9.430 0.549 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.189 -9.518 -3.184 1.00 0.00 H new ATOM 0 HH TYR A 33 3.869 -11.177 -2.485 1.00 0.00 H new ATOM 528 N GLN A 34 4.904 -4.219 -3.418 1.00 0.00 N ATOM 529 CA GLN A 34 4.519 -4.443 -4.842 1.00 0.00 C ATOM 530 C GLN A 34 5.100 -5.770 -5.344 1.00 0.00 C ATOM 531 O GLN A 34 6.295 -5.996 -5.291 1.00 0.00 O ATOM 532 CB GLN A 34 5.110 -3.261 -5.616 1.00 0.00 C ATOM 533 CG GLN A 34 4.371 -3.107 -6.951 1.00 0.00 C ATOM 534 CD GLN A 34 5.212 -3.696 -8.090 1.00 0.00 C ATOM 535 OE1 GLN A 34 6.115 -4.478 -7.863 1.00 0.00 O ATOM 536 NE2 GLN A 34 4.946 -3.354 -9.321 1.00 0.00 N ATOM 0 H GLN A 34 5.631 -3.519 -3.269 1.00 0.00 H new ATOM 0 HA GLN A 34 3.438 -4.503 -4.970 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.020 -2.346 -5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.173 -3.423 -5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.406 -3.612 -6.902 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.170 -2.053 -7.145 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.189 -2.698 -9.516 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.495 -3.742 -10.088 1.00 0.00 H new