USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 Set 1.1: A 14 ASN : amide:sc= 0.336 K(o=1.5,f=-0.36) USER MOD Set 1.2: A 15 SER OG : rot -73:sc= 1.13 USER MOD Single : A 4 GLN : amide:sc= -0.0766 K(o=-0.077,f=-2.7!) USER MOD Single : A 6 MET CE :methyl 179:sc= -0.022 (180deg=-0.0265) USER MOD Single : A 7 HIS : no HE2:sc= -0.582 K(o=-0.58,f=-2.8) USER MOD Single : A 8 ASN : amide:sc= 0.694 K(o=0.69,f=-0.46) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 0.23 (180deg=-0.921) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.907 F(o=-4.2,f=-0.91) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -142:sc= -0.0798 (180deg=-1.63!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.15) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -1.35 X(o=-1.4,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 -12.259 0.677 -7.371 1.00 0.00 N ATOM 13 CA GLU A 2 -11.140 -0.130 -6.765 1.00 0.00 C ATOM 14 C GLU A 2 -10.268 0.760 -5.841 1.00 0.00 C ATOM 15 O GLU A 2 -9.105 1.026 -6.122 1.00 0.00 O ATOM 16 CB GLU A 2 -10.289 -0.780 -7.880 1.00 0.00 C ATOM 17 CG GLU A 2 -9.807 -2.173 -7.428 1.00 0.00 C ATOM 18 CD GLU A 2 -8.763 -2.041 -6.306 1.00 0.00 C ATOM 19 OE1 GLU A 2 -7.604 -1.832 -6.621 1.00 0.00 O ATOM 20 OE2 GLU A 2 -9.144 -2.151 -5.151 1.00 0.00 O ATOM 0 HA GLU A 2 -11.568 -0.926 -6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.877 -0.868 -8.794 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.433 -0.147 -8.112 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.654 -2.762 -7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.375 -2.708 -8.274 1.00 0.00 H new ATOM 27 N ILE A 3 -10.833 1.219 -4.740 1.00 0.00 N ATOM 28 CA ILE A 3 -10.064 2.086 -3.778 1.00 0.00 C ATOM 29 C ILE A 3 -10.175 1.537 -2.333 1.00 0.00 C ATOM 30 O ILE A 3 -9.208 1.575 -1.599 1.00 0.00 O ATOM 31 CB ILE A 3 -10.555 3.556 -3.881 1.00 0.00 C ATOM 32 CG1 ILE A 3 -9.459 4.502 -3.360 1.00 0.00 C ATOM 33 CG2 ILE A 3 -11.844 3.788 -3.075 1.00 0.00 C ATOM 34 CD1 ILE A 3 -8.423 4.750 -4.461 1.00 0.00 C ATOM 0 H ILE A 3 -11.797 1.029 -4.466 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.007 2.067 -4.045 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.770 3.760 -4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.901 5.447 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -8.976 4.067 -2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.153 4.829 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.632 3.138 -3.454 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.662 3.562 -2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -7.649 5.420 -4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.972 3.803 -4.756 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.911 5.204 -5.324 1.00 0.00 H new ATOM 46 N GLN A 4 -11.332 1.023 -1.925 1.00 0.00 N ATOM 47 CA GLN A 4 -11.485 0.465 -0.533 1.00 0.00 C ATOM 48 C GLN A 4 -10.769 -0.894 -0.438 1.00 0.00 C ATOM 49 O GLN A 4 -10.064 -1.150 0.525 1.00 0.00 O ATOM 50 CB GLN A 4 -12.975 0.276 -0.199 1.00 0.00 C ATOM 51 CG GLN A 4 -13.659 1.646 -0.050 1.00 0.00 C ATOM 52 CD GLN A 4 -14.739 1.808 -1.129 1.00 0.00 C ATOM 53 OE1 GLN A 4 -14.435 1.881 -2.301 1.00 0.00 O ATOM 54 NE2 GLN A 4 -15.998 1.865 -0.784 1.00 0.00 N ATOM 0 H GLN A 4 -12.172 0.969 -2.501 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.043 1.165 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -13.462 -0.299 -0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -13.080 -0.294 0.724 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -14.105 1.734 0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -12.921 2.443 -0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.260 1.804 0.200 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.718 1.970 -1.498 1.00 0.00 H new ATOM 63 N LEU A 5 -10.940 -1.757 -1.435 1.00 0.00 N ATOM 64 CA LEU A 5 -10.272 -3.108 -1.431 1.00 0.00 C ATOM 65 C LEU A 5 -8.743 -2.932 -1.379 1.00 0.00 C ATOM 66 O LEU A 5 -8.096 -3.484 -0.508 1.00 0.00 O ATOM 67 CB LEU A 5 -10.660 -3.887 -2.699 1.00 0.00 C ATOM 68 CG LEU A 5 -12.102 -4.404 -2.582 1.00 0.00 C ATOM 69 CD1 LEU A 5 -12.789 -4.316 -3.948 1.00 0.00 C ATOM 70 CD2 LEU A 5 -12.091 -5.862 -2.111 1.00 0.00 C ATOM 0 H LEU A 5 -11.520 -1.575 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.601 -3.665 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.566 -3.243 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.976 -4.723 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.645 -3.795 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.812 -4.683 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.801 -3.279 -4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.243 -4.924 -4.670 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.115 -6.226 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.546 -6.473 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.604 -5.926 -1.138 1.00 0.00 H new ATOM 82 N MET A 6 -8.175 -2.149 -2.292 1.00 0.00 N ATOM 83 CA MET A 6 -6.682 -1.908 -2.298 1.00 0.00 C ATOM 84 C MET A 6 -6.235 -1.195 -0.998 1.00 0.00 C ATOM 85 O MET A 6 -5.146 -1.442 -0.513 1.00 0.00 O ATOM 86 CB MET A 6 -6.264 -1.075 -3.536 1.00 0.00 C ATOM 87 CG MET A 6 -7.067 0.230 -3.641 1.00 0.00 C ATOM 88 SD MET A 6 -5.944 1.611 -3.975 1.00 0.00 S ATOM 89 CE MET A 6 -5.940 2.317 -2.309 1.00 0.00 C ATOM 0 H MET A 6 -8.686 -1.668 -3.032 1.00 0.00 H new ATOM 0 HA MET A 6 -6.186 -2.877 -2.349 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.200 -0.844 -3.477 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.412 -1.667 -4.439 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.807 0.150 -4.437 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.613 0.408 -2.715 1.00 0.00 H new ATOM 0 HE1 MET A 6 -5.283 3.186 -2.284 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.952 2.619 -2.039 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.582 1.571 -1.599 1.00 0.00 H new ATOM 99 N HIS A 7 -7.077 -0.336 -0.421 1.00 0.00 N ATOM 100 CA HIS A 7 -6.719 0.375 0.861 1.00 0.00 C ATOM 101 C HIS A 7 -6.468 -0.652 1.982 1.00 0.00 C ATOM 102 O HIS A 7 -5.586 -0.458 2.795 1.00 0.00 O ATOM 103 CB HIS A 7 -7.880 1.298 1.289 1.00 0.00 C ATOM 104 CG HIS A 7 -7.383 2.448 2.139 1.00 0.00 C ATOM 105 ND1 HIS A 7 -6.503 2.284 3.204 1.00 0.00 N ATOM 106 CD2 HIS A 7 -7.658 3.791 2.093 1.00 0.00 C ATOM 107 CE1 HIS A 7 -6.289 3.497 3.744 1.00 0.00 C ATOM 108 NE2 HIS A 7 -6.969 4.450 3.105 1.00 0.00 N ATOM 0 H HIS A 7 -7.998 -0.102 -0.792 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.817 0.964 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.383 1.688 0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.618 0.722 1.848 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.094 1.404 3.518 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -8.312 4.266 1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.645 3.677 4.592 1.00 0.00 H new ATOM 116 N ASN A 8 -7.238 -1.733 2.031 1.00 0.00 N ATOM 117 CA ASN A 8 -7.068 -2.771 3.112 1.00 0.00 C ATOM 118 C ASN A 8 -5.909 -3.749 2.829 1.00 0.00 C ATOM 119 O ASN A 8 -5.999 -4.928 3.150 1.00 0.00 O ATOM 120 CB ASN A 8 -8.394 -3.538 3.280 1.00 0.00 C ATOM 121 CG ASN A 8 -9.408 -2.661 4.028 1.00 0.00 C ATOM 122 OD1 ASN A 8 -9.512 -2.733 5.235 1.00 0.00 O ATOM 123 ND2 ASN A 8 -10.165 -1.829 3.361 1.00 0.00 N ATOM 0 H ASN A 8 -7.980 -1.937 1.361 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.809 -2.253 4.036 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.790 -3.817 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.223 -4.463 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.839 -1.244 3.855 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.081 -1.765 2.346 1.00 0.00 H new ATOM 130 N LEU A 9 -4.781 -3.256 2.337 1.00 0.00 N ATOM 131 CA LEU A 9 -3.594 -4.142 2.160 1.00 0.00 C ATOM 132 C LEU A 9 -2.427 -3.530 2.931 1.00 0.00 C ATOM 133 O LEU A 9 -2.614 -2.534 3.575 1.00 0.00 O ATOM 134 CB LEU A 9 -3.244 -4.364 0.671 1.00 0.00 C ATOM 135 CG LEU A 9 -4.126 -5.456 0.017 1.00 0.00 C ATOM 136 CD1 LEU A 9 -4.186 -6.720 0.888 1.00 0.00 C ATOM 137 CD2 LEU A 9 -5.546 -4.923 -0.208 1.00 0.00 C ATOM 0 H LEU A 9 -4.644 -2.285 2.056 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.821 -5.132 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.367 -3.427 0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.195 -4.647 0.585 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.676 -5.717 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.813 -7.468 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.180 -7.119 1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.608 -6.471 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.157 -5.699 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.983 -4.637 0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.509 -4.054 -0.865 1.00 0.00 H new ATOM 149 N GLY A 10 -1.266 -4.187 3.006 1.00 0.00 N ATOM 150 CA GLY A 10 -0.190 -3.662 3.944 1.00 0.00 C ATOM 151 C GLY A 10 -0.870 -3.760 5.318 1.00 0.00 C ATOM 152 O GLY A 10 -0.892 -2.801 6.066 1.00 0.00 O ATOM 0 H GLY A 10 -1.026 -5.028 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.718 -4.263 3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.093 -2.637 3.704 1.00 0.00 H new ATOM 156 N LYS A 11 -1.591 -4.889 5.520 1.00 0.00 N ATOM 157 CA LYS A 11 -2.505 -5.122 6.684 1.00 0.00 C ATOM 158 C LYS A 11 -3.857 -4.533 6.243 1.00 0.00 C ATOM 159 O LYS A 11 -4.856 -5.224 6.167 1.00 0.00 O ATOM 160 CB LYS A 11 -2.128 -4.377 7.970 1.00 0.00 C ATOM 161 CG LYS A 11 -0.746 -4.797 8.488 1.00 0.00 C ATOM 162 CD LYS A 11 -0.304 -3.837 9.605 1.00 0.00 C ATOM 163 CE LYS A 11 0.465 -2.642 9.013 1.00 0.00 C ATOM 164 NZ LYS A 11 -0.473 -1.512 8.711 1.00 0.00 N ATOM 0 H LYS A 11 -1.560 -5.679 4.875 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.482 -6.186 6.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.135 -3.303 7.783 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.878 -4.572 8.736 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.782 -5.819 8.865 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.021 -4.783 7.674 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.176 -3.481 10.153 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.327 -4.366 10.319 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.230 -2.310 9.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.980 -2.948 8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.035 -0.608 8.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.843 -1.617 7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.263 -1.526 9.388 1.00 0.00 H new ATOM 178 N HIS A 12 -3.831 -3.217 5.986 1.00 0.00 N ATOM 179 CA HIS A 12 -5.005 -2.360 5.576 1.00 0.00 C ATOM 180 C HIS A 12 -4.749 -0.892 6.006 1.00 0.00 C ATOM 181 O HIS A 12 -5.324 -0.010 5.420 1.00 0.00 O ATOM 182 CB HIS A 12 -6.337 -2.841 6.162 1.00 0.00 C ATOM 183 CG HIS A 12 -6.295 -2.855 7.664 1.00 0.00 C ATOM 184 ND1 HIS A 12 -5.265 -3.111 8.506 1.00 0.00 N flip ATOM 185 CD2 HIS A 12 -7.389 -2.579 8.465 1.00 0.00 C flip ATOM 186 CE1 HIS A 12 -5.683 -3.002 9.826 1.00 0.00 C flip ATOM 187 NE2 HIS A 12 -6.980 -2.677 9.746 1.00 0.00 N flip ATOM 0 H HIS A 12 -2.968 -2.678 6.055 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.090 -2.436 4.492 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.143 -2.189 5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.560 -3.842 5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.384 -2.331 8.127 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.093 -3.147 10.719 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.583 -2.523 10.554 1.00 0.00 H new ATOM 195 N LEU A 13 -3.852 -0.666 6.996 1.00 0.00 N ATOM 196 CA LEU A 13 -3.416 0.693 7.503 1.00 0.00 C ATOM 197 C LEU A 13 -4.513 1.801 7.468 1.00 0.00 C ATOM 198 O LEU A 13 -5.694 1.494 7.536 1.00 0.00 O ATOM 199 CB LEU A 13 -2.091 1.076 6.755 1.00 0.00 C ATOM 200 CG LEU A 13 -2.201 1.232 5.227 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.274 -0.132 4.577 1.00 0.00 C ATOM 202 CD2 LEU A 13 -3.406 2.068 4.791 1.00 0.00 C ATOM 0 H LEU A 13 -3.390 -1.431 7.488 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.227 0.619 8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.720 2.013 7.170 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.342 0.314 6.970 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.308 1.766 4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.352 -0.016 3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.374 -0.698 4.818 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.149 -0.666 4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.425 2.139 3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.323 1.594 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.329 3.068 5.219 1.00 0.00 H new ATOM 214 N ASN A 14 -4.135 3.092 7.391 1.00 0.00 N ATOM 215 CA ASN A 14 -5.172 4.187 7.370 1.00 0.00 C ATOM 216 C ASN A 14 -4.569 5.593 7.081 1.00 0.00 C ATOM 217 O ASN A 14 -5.103 6.312 6.253 1.00 0.00 O ATOM 218 CB ASN A 14 -5.942 4.171 8.707 1.00 0.00 C ATOM 219 CG ASN A 14 -5.068 4.654 9.880 1.00 0.00 C ATOM 220 OD1 ASN A 14 -5.193 5.781 10.314 1.00 0.00 O ATOM 221 ND2 ASN A 14 -4.189 3.850 10.418 1.00 0.00 N ATOM 0 H ASN A 14 -3.168 3.412 7.343 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.856 3.989 6.545 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.824 4.807 8.626 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.296 3.160 8.910 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.614 4.171 11.197 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.078 2.902 10.059 1.00 0.00 H new ATOM 228 N SER A 15 -3.489 6.001 7.749 1.00 0.00 N ATOM 229 CA SER A 15 -2.899 7.373 7.499 1.00 0.00 C ATOM 230 C SER A 15 -1.359 7.326 7.620 1.00 0.00 C ATOM 231 O SER A 15 -0.685 7.261 6.613 1.00 0.00 O ATOM 232 CB SER A 15 -3.502 8.393 8.488 1.00 0.00 C ATOM 233 OG SER A 15 -3.360 7.924 9.829 1.00 0.00 O ATOM 0 H SER A 15 -2.999 5.444 8.449 1.00 0.00 H new ATOM 0 HA SER A 15 -3.147 7.689 6.486 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.004 9.356 8.377 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.556 8.552 8.260 1.00 0.00 H new ATOM 0 HG SER A 15 -3.992 7.192 9.988 1.00 0.00 H new ATOM 239 N MET A 16 -0.805 7.325 8.832 1.00 0.00 N ATOM 240 CA MET A 16 0.700 7.241 9.015 1.00 0.00 C ATOM 241 C MET A 16 1.199 5.846 8.579 1.00 0.00 C ATOM 242 O MET A 16 2.334 5.702 8.165 1.00 0.00 O ATOM 243 CB MET A 16 1.059 7.483 10.489 1.00 0.00 C ATOM 244 CG MET A 16 1.216 8.985 10.748 1.00 0.00 C ATOM 245 SD MET A 16 2.868 9.522 10.230 1.00 0.00 S ATOM 246 CE MET A 16 3.393 10.226 11.813 1.00 0.00 C ATOM 0 H MET A 16 -1.335 7.379 9.702 1.00 0.00 H new ATOM 0 HA MET A 16 1.179 8.003 8.401 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.281 7.073 11.134 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.985 6.964 10.737 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.454 9.540 10.201 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.068 9.199 11.806 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.404 10.622 11.718 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.714 11.030 12.097 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.378 9.451 12.579 1.00 0.00 H new ATOM 256 N GLU A 17 0.339 4.839 8.599 1.00 0.00 N ATOM 257 CA GLU A 17 0.740 3.484 8.092 1.00 0.00 C ATOM 258 C GLU A 17 0.411 3.433 6.576 1.00 0.00 C ATOM 259 O GLU A 17 1.044 2.704 5.845 1.00 0.00 O ATOM 260 CB GLU A 17 0.073 2.299 8.854 1.00 0.00 C ATOM 261 CG GLU A 17 -1.309 2.644 9.455 1.00 0.00 C ATOM 262 CD GLU A 17 -1.581 1.757 10.676 1.00 0.00 C ATOM 263 OE1 GLU A 17 -1.813 0.571 10.489 1.00 0.00 O ATOM 264 OE2 GLU A 17 -1.563 2.281 11.774 1.00 0.00 O ATOM 0 H GLU A 17 -0.619 4.903 8.945 1.00 0.00 H new ATOM 0 HA GLU A 17 1.808 3.355 8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.038 1.457 8.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.737 1.975 9.655 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.338 3.695 9.744 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.088 2.497 8.707 1.00 0.00 H new ATOM 271 N ARG A 18 -0.538 4.259 6.097 1.00 0.00 N ATOM 272 CA ARG A 18 -0.875 4.333 4.627 1.00 0.00 C ATOM 273 C ARG A 18 0.279 5.020 3.895 1.00 0.00 C ATOM 274 O ARG A 18 0.722 4.578 2.886 1.00 0.00 O ATOM 275 CB ARG A 18 -2.131 5.183 4.417 1.00 0.00 C ATOM 276 CG ARG A 18 -2.836 4.729 3.133 1.00 0.00 C ATOM 277 CD ARG A 18 -3.801 5.804 2.646 1.00 0.00 C ATOM 278 NE ARG A 18 -3.919 5.715 1.156 1.00 0.00 N ATOM 279 CZ ARG A 18 -4.784 4.896 0.603 1.00 0.00 C ATOM 280 NH1 ARG A 18 -4.599 3.598 0.674 1.00 0.00 N ATOM 281 NH2 ARG A 18 -5.830 5.380 -0.023 1.00 0.00 N ATOM 0 H ARG A 18 -1.090 4.885 6.683 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.041 3.324 4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.801 5.080 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.864 6.237 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.097 4.518 2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.378 3.801 3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.778 5.670 3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.442 6.791 2.937 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.323 6.295 0.566 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.783 3.225 1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.271 2.963 0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.969 6.389 -0.079 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.504 4.747 -0.454 1.00 0.00 H new ATOM 295 N VAL A 19 0.751 6.105 4.423 1.00 0.00 N ATOM 296 CA VAL A 19 1.900 6.867 3.807 1.00 0.00 C ATOM 297 C VAL A 19 3.141 5.987 3.693 1.00 0.00 C ATOM 298 O VAL A 19 3.741 5.891 2.635 1.00 0.00 O ATOM 299 CB VAL A 19 2.148 8.113 4.657 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.180 7.787 6.147 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.457 8.791 4.302 1.00 0.00 C ATOM 0 H VAL A 19 0.388 6.520 5.281 1.00 0.00 H new ATOM 0 HA VAL A 19 1.654 7.172 2.790 1.00 0.00 H new ATOM 0 HB VAL A 19 1.316 8.783 4.442 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.359 8.700 6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.225 7.355 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.979 7.073 6.346 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.593 9.671 4.930 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.282 8.098 4.466 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.439 9.092 3.255 1.00 0.00 H new ATOM 311 N GLU A 20 3.470 5.304 4.746 1.00 0.00 N ATOM 312 CA GLU A 20 4.610 4.345 4.726 1.00 0.00 C ATOM 313 C GLU A 20 4.235 3.172 3.816 1.00 0.00 C ATOM 314 O GLU A 20 5.083 2.588 3.167 1.00 0.00 O ATOM 315 CB GLU A 20 4.793 3.856 6.129 1.00 0.00 C ATOM 316 CG GLU A 20 5.280 5.030 6.970 1.00 0.00 C ATOM 317 CD GLU A 20 6.285 4.557 8.022 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.467 4.541 7.718 1.00 0.00 O ATOM 319 OE2 GLU A 20 5.858 4.219 9.112 1.00 0.00 O ATOM 0 H GLU A 20 2.988 5.369 5.642 1.00 0.00 H new ATOM 0 HA GLU A 20 5.526 4.808 4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.855 3.466 6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.514 3.039 6.158 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.743 5.778 6.327 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.433 5.511 7.459 1.00 0.00 H new ATOM 326 N TRP A 21 2.942 2.892 3.723 1.00 0.00 N ATOM 327 CA TRP A 21 2.428 1.828 2.804 1.00 0.00 C ATOM 328 C TRP A 21 2.637 2.302 1.383 1.00 0.00 C ATOM 329 O TRP A 21 2.954 1.524 0.506 1.00 0.00 O ATOM 330 CB TRP A 21 0.912 1.687 2.979 1.00 0.00 C ATOM 331 CG TRP A 21 0.372 0.550 2.189 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.773 -0.717 2.301 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.651 0.576 1.161 1.00 0.00 C ATOM 334 NE1 TRP A 21 0.038 -1.498 1.426 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.851 -0.738 0.694 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.421 1.607 0.604 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.788 -1.023 -0.299 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.359 1.330 -0.395 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.544 0.017 -0.847 1.00 0.00 C ATOM 0 H TRP A 21 2.217 3.370 4.259 1.00 0.00 H new ATOM 0 HA TRP A 21 2.939 0.889 3.017 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.679 1.541 4.034 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.422 2.610 2.670 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.545 -1.075 2.966 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.141 -2.509 1.334 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.289 2.622 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.928 -2.038 -0.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.944 2.132 -0.820 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.270 -0.192 -1.619 1.00 0.00 H new ATOM 350 N LEU A 22 2.422 3.585 1.163 1.00 0.00 N ATOM 351 CA LEU A 22 2.555 4.137 -0.207 1.00 0.00 C ATOM 352 C LEU A 22 4.042 4.143 -0.608 1.00 0.00 C ATOM 353 O LEU A 22 4.392 3.753 -1.710 1.00 0.00 O ATOM 354 CB LEU A 22 1.957 5.559 -0.277 1.00 0.00 C ATOM 355 CG LEU A 22 0.474 5.528 -0.730 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.307 4.682 -2.000 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.415 4.943 0.373 1.00 0.00 C ATOM 0 H LEU A 22 2.161 4.262 1.880 1.00 0.00 H new ATOM 0 HA LEU A 22 2.002 3.511 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.030 6.035 0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.538 6.166 -0.971 1.00 0.00 H new ATOM 0 HG LEU A 22 0.173 6.555 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.742 4.676 -2.298 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.909 5.108 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.634 3.661 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.452 4.930 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.094 3.926 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.333 5.557 1.270 1.00 0.00 H new ATOM 369 N ARG A 23 4.911 4.539 0.309 1.00 0.00 N ATOM 370 CA ARG A 23 6.392 4.537 0.054 1.00 0.00 C ATOM 371 C ARG A 23 6.888 3.071 -0.093 1.00 0.00 C ATOM 372 O ARG A 23 7.809 2.805 -0.851 1.00 0.00 O ATOM 373 CB ARG A 23 7.089 5.234 1.249 1.00 0.00 C ATOM 374 CG ARG A 23 8.617 5.045 1.200 1.00 0.00 C ATOM 375 CD ARG A 23 9.018 3.842 2.069 1.00 0.00 C ATOM 376 NE ARG A 23 9.500 4.316 3.402 1.00 0.00 N ATOM 377 CZ ARG A 23 8.676 4.392 4.417 1.00 0.00 C ATOM 378 NH1 ARG A 23 8.292 3.300 5.032 1.00 0.00 N ATOM 379 NH2 ARG A 23 8.236 5.562 4.810 1.00 0.00 N ATOM 0 H ARG A 23 4.646 4.868 1.237 1.00 0.00 H new ATOM 0 HA ARG A 23 6.627 5.072 -0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.852 6.298 1.239 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.701 4.830 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.941 4.887 0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.116 5.946 1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.166 3.175 2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.801 3.268 1.572 1.00 0.00 H new ATOM 0 HE ARG A 23 10.477 4.582 3.522 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.635 2.391 4.720 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.650 3.359 5.823 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.535 6.408 4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.594 5.626 5.600 1.00 0.00 H new ATOM 393 N LYS A 24 6.273 2.129 0.617 1.00 0.00 N ATOM 394 CA LYS A 24 6.689 0.687 0.525 1.00 0.00 C ATOM 395 C LYS A 24 6.127 0.053 -0.756 1.00 0.00 C ATOM 396 O LYS A 24 6.733 -0.831 -1.303 1.00 0.00 O ATOM 397 CB LYS A 24 6.170 -0.086 1.749 1.00 0.00 C ATOM 398 CG LYS A 24 7.080 -1.290 2.017 1.00 0.00 C ATOM 399 CD LYS A 24 6.512 -2.132 3.169 1.00 0.00 C ATOM 400 CE LYS A 24 5.731 -3.330 2.608 1.00 0.00 C ATOM 401 NZ LYS A 24 6.646 -4.502 2.417 1.00 0.00 N ATOM 0 H LYS A 24 5.499 2.308 1.256 1.00 0.00 H new ATOM 0 HA LYS A 24 7.778 0.639 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.146 0.567 2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.148 -0.421 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.165 -1.900 1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.085 -0.949 2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.322 -2.483 3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.858 -1.520 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.923 -3.598 3.289 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.271 -3.060 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.385 -5.008 1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.628 -4.167 2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.561 -5.145 3.230 1.00 0.00 H new ATOM 415 N LYS A 25 4.981 0.506 -1.239 1.00 0.00 N ATOM 416 CA LYS A 25 4.373 -0.060 -2.500 1.00 0.00 C ATOM 417 C LYS A 25 5.384 -0.036 -3.664 1.00 0.00 C ATOM 418 O LYS A 25 5.432 -0.957 -4.462 1.00 0.00 O ATOM 419 CB LYS A 25 3.149 0.774 -2.869 1.00 0.00 C ATOM 420 CG LYS A 25 1.984 0.352 -1.977 1.00 0.00 C ATOM 421 CD LYS A 25 1.133 -0.677 -2.719 1.00 0.00 C ATOM 422 CE LYS A 25 -0.192 -0.044 -3.164 1.00 0.00 C ATOM 423 NZ LYS A 25 -0.007 0.668 -4.466 1.00 0.00 N ATOM 0 H LYS A 25 4.436 1.252 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 25 4.089 -1.097 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.361 1.835 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.894 0.627 -3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.358 -0.072 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.379 1.220 -1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.676 -1.051 -3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.937 -1.532 -2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.956 -0.814 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.544 0.655 -2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.909 1.094 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.708 1.415 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.309 -0.009 -5.190 1.00 0.00 H new ATOM 437 N LEU A 26 6.202 1.001 -3.738 1.00 0.00 N ATOM 438 CA LEU A 26 7.247 1.105 -4.819 1.00 0.00 C ATOM 439 C LEU A 26 8.322 0.015 -4.611 1.00 0.00 C ATOM 440 O LEU A 26 8.787 -0.585 -5.566 1.00 0.00 O ATOM 441 CB LEU A 26 7.919 2.490 -4.769 1.00 0.00 C ATOM 442 CG LEU A 26 6.889 3.591 -5.079 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.764 4.533 -3.877 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.345 4.391 -6.305 1.00 0.00 C ATOM 0 H LEU A 26 6.188 1.786 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 26 6.766 0.968 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.354 2.656 -3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.736 2.532 -5.490 1.00 0.00 H new ATOM 0 HG LEU A 26 5.922 3.131 -5.283 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.034 5.312 -4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.437 3.968 -3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.732 4.991 -3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.615 5.170 -6.523 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.313 4.848 -6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.432 3.724 -7.163 1.00 0.00 H new ATOM 456 N GLN A 27 8.709 -0.242 -3.367 1.00 0.00 N ATOM 457 CA GLN A 27 9.741 -1.288 -3.068 1.00 0.00 C ATOM 458 C GLN A 27 9.030 -2.598 -2.655 1.00 0.00 C ATOM 459 O GLN A 27 8.884 -3.486 -3.473 1.00 0.00 O ATOM 460 CB GLN A 27 10.661 -0.784 -1.941 1.00 0.00 C ATOM 461 CG GLN A 27 11.513 0.392 -2.432 1.00 0.00 C ATOM 462 CD GLN A 27 12.736 -0.132 -3.198 1.00 0.00 C ATOM 463 OE1 GLN A 27 13.782 -0.342 -2.618 1.00 0.00 O ATOM 464 NE2 GLN A 27 12.653 -0.358 -4.483 1.00 0.00 N ATOM 0 H GLN A 27 8.344 0.239 -2.545 1.00 0.00 H new ATOM 0 HA GLN A 27 10.349 -1.485 -3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.062 -0.475 -1.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 11.308 -1.593 -1.602 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.918 1.038 -3.078 1.00 0.00 H new ATOM 0 HG3 GLN A 27 11.836 0.997 -1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.777 -0.184 -4.976 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.464 -0.709 -4.993 1.00 0.00 H new ATOM 473 N ASP A 28 8.565 -2.692 -1.402 1.00 0.00 N ATOM 474 CA ASP A 28 7.825 -3.898 -0.874 1.00 0.00 C ATOM 475 C ASP A 28 8.741 -5.137 -0.834 1.00 0.00 C ATOM 476 O ASP A 28 9.152 -5.556 0.235 1.00 0.00 O ATOM 477 CB ASP A 28 6.547 -4.160 -1.706 1.00 0.00 C ATOM 478 CG ASP A 28 5.321 -4.082 -0.791 1.00 0.00 C ATOM 479 OD1 ASP A 28 5.016 -5.080 -0.156 1.00 0.00 O ATOM 480 OD2 ASP A 28 4.715 -3.025 -0.730 1.00 0.00 O ATOM 0 H ASP A 28 8.679 -1.950 -0.711 1.00 0.00 H new ATOM 0 HA ASP A 28 7.518 -3.690 0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.464 -3.426 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.601 -5.141 -2.177 1.00 0.00 H new ATOM 485 N VAL A 29 9.084 -5.704 -1.979 1.00 0.00 N ATOM 486 CA VAL A 29 10.000 -6.894 -2.022 1.00 0.00 C ATOM 487 C VAL A 29 11.406 -6.471 -1.552 1.00 0.00 C ATOM 488 O VAL A 29 12.041 -7.185 -0.793 1.00 0.00 O ATOM 489 CB VAL A 29 9.999 -7.482 -3.466 1.00 0.00 C ATOM 490 CG1 VAL A 29 10.866 -6.649 -4.428 1.00 0.00 C ATOM 491 CG2 VAL A 29 10.505 -8.928 -3.452 1.00 0.00 C ATOM 0 H VAL A 29 8.762 -5.385 -2.893 1.00 0.00 H new ATOM 0 HA VAL A 29 9.657 -7.678 -1.348 1.00 0.00 H new ATOM 0 HB VAL A 29 8.970 -7.452 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.837 -7.094 -5.422 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.481 -5.630 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.895 -6.632 -4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.499 -9.325 -4.467 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.521 -8.954 -3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.856 -9.535 -2.821 1.00 0.00 H new ATOM 501 N HIS A 30 11.864 -5.295 -1.957 1.00 0.00 N ATOM 502 CA HIS A 30 13.207 -4.784 -1.512 1.00 0.00 C ATOM 503 C HIS A 30 13.184 -4.535 0.010 1.00 0.00 C ATOM 504 O HIS A 30 14.201 -4.684 0.666 1.00 0.00 O ATOM 505 CB HIS A 30 13.552 -3.496 -2.273 1.00 0.00 C ATOM 506 CG HIS A 30 13.601 -3.806 -3.747 1.00 0.00 C ATOM 507 ND1 HIS A 30 14.712 -4.373 -4.347 1.00 0.00 N ATOM 508 CD2 HIS A 30 12.656 -3.696 -4.734 1.00 0.00 C ATOM 509 CE1 HIS A 30 14.408 -4.584 -5.642 1.00 0.00 C ATOM 510 NE2 HIS A 30 13.168 -4.186 -5.930 1.00 0.00 N ATOM 0 H HIS A 30 11.357 -4.667 -2.581 1.00 0.00 H new ATOM 0 HA HIS A 30 13.974 -5.526 -1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.806 -2.727 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.512 -3.104 -1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.664 -3.290 -4.602 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.086 -5.022 -6.360 1.00 0.00 H new ATOM 0 HE2 HIS A 30 12.697 -4.231 -6.833 1.00 0.00 H new ATOM 518 N ASN A 31 12.015 -4.216 0.582 1.00 0.00 N ATOM 519 CA ASN A 31 11.905 -4.028 2.071 1.00 0.00 C ATOM 520 C ASN A 31 12.273 -5.359 2.756 1.00 0.00 C ATOM 521 O ASN A 31 12.975 -5.359 3.753 1.00 0.00 O ATOM 522 CB ASN A 31 10.473 -3.621 2.461 1.00 0.00 C ATOM 523 CG ASN A 31 10.333 -2.097 2.433 1.00 0.00 C ATOM 524 OD1 ASN A 31 10.157 -1.475 3.459 1.00 0.00 O ATOM 525 ND2 ASN A 31 10.398 -1.460 1.295 1.00 0.00 N ATOM 0 H ASN A 31 11.143 -4.081 0.070 1.00 0.00 H new ATOM 0 HA ASN A 31 12.582 -3.236 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.758 -4.072 1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.238 -3.997 3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.301 -0.445 1.272 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.546 -1.978 0.429 1.00 0.00 H new ATOM 532 N PHE A 32 11.848 -6.499 2.193 1.00 0.00 N ATOM 533 CA PHE A 32 12.229 -7.824 2.786 1.00 0.00 C ATOM 534 C PHE A 32 13.422 -8.443 2.004 1.00 0.00 C ATOM 535 O PHE A 32 13.489 -9.646 1.813 1.00 0.00 O ATOM 536 CB PHE A 32 11.018 -8.799 2.858 1.00 0.00 C ATOM 537 CG PHE A 32 10.264 -9.034 1.551 1.00 0.00 C ATOM 538 CD1 PHE A 32 10.752 -9.942 0.592 1.00 0.00 C ATOM 539 CD2 PHE A 32 9.017 -8.430 1.357 1.00 0.00 C ATOM 540 CE1 PHE A 32 10.000 -10.223 -0.551 1.00 0.00 C ATOM 541 CE2 PHE A 32 8.257 -8.729 0.222 1.00 0.00 C ATOM 542 CZ PHE A 32 8.749 -9.623 -0.734 1.00 0.00 C ATOM 0 H PHE A 32 11.262 -6.551 1.360 1.00 0.00 H new ATOM 0 HA PHE A 32 12.549 -7.653 3.814 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.374 -9.761 3.226 1.00 0.00 H new ATOM 0 HB3 PHE A 32 10.313 -8.416 3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.708 -10.421 0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.640 -7.730 2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.385 -10.905 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.290 -8.269 0.084 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.164 -9.850 -1.613 1.00 0.00 H new