USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 388 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 34 LYS NZ :NH3+ 166:sc= 2.13 (180deg=0.36) USER MOD Set 1.2: A 37 GLN : amide:sc= 1.28 K(o=3.4,f=-11!) USER MOD Single : A 2 ASN : amide:sc= -0.524 X(o=-0.52,f=-0.15) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc=-0.00764 X(o=-0.0076,f=-0.097) USER MOD Single : A 13 MET CE :methyl 144:sc= -1.2 (180deg=-3.34!) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc=-0.00825 (180deg=-0.14) USER MOD Single : A 19 THR OG1 : rot 149:sc= 0.558 USER MOD Single : A 20 SER OG : rot 35:sc= 1.3 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -115:sc= -0.575 (180deg=-3.59!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.12) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.603 -6.223 -3.439 1.00 0.00 N ATOM 32 CA ASN A 2 -2.126 -4.995 -4.031 1.00 0.00 C ATOM 33 C ASN A 2 -3.046 -3.822 -3.794 1.00 0.00 C ATOM 34 O ASN A 2 -4.266 -3.901 -3.995 1.00 0.00 O ATOM 35 CB ASN A 2 -1.787 -5.130 -5.519 1.00 0.00 C ATOM 36 CG ASN A 2 -0.485 -5.875 -5.753 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.482 -7.057 -6.110 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.623 -5.217 -5.520 1.00 0.00 N ATOM 0 HA ASN A 2 -1.194 -4.786 -3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.597 -5.653 -6.027 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.719 -4.137 -5.964 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.525 -5.681 -5.632 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.584 -4.241 -5.226 1.00 0.00 H new ATOM 45 N ARG A 3 -2.442 -2.765 -3.337 1.00 0.00 N ATOM 46 CA ARG A 3 -3.055 -1.494 -3.087 1.00 0.00 C ATOM 47 C ARG A 3 -2.352 -0.488 -4.013 1.00 0.00 C ATOM 48 O ARG A 3 -1.229 -0.759 -4.471 1.00 0.00 O ATOM 49 CB ARG A 3 -2.817 -1.124 -1.618 1.00 0.00 C ATOM 50 CG ARG A 3 -3.706 -0.023 -1.063 1.00 0.00 C ATOM 51 CD ARG A 3 -5.119 -0.516 -0.836 1.00 0.00 C ATOM 52 NE ARG A 3 -5.957 0.526 -0.206 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.791 0.339 0.836 1.00 0.00 C ATOM 54 NH1 ARG A 3 -7.119 -0.883 1.237 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.351 1.389 1.404 1.00 0.00 N ATOM 0 H ARG A 3 -1.446 -2.768 -3.115 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.129 -1.503 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.955 -2.018 -1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.777 -0.818 -1.503 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.291 0.343 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.720 0.819 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.560 -0.814 -1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.100 -1.403 -0.202 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.899 1.468 -0.593 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.739 -1.697 0.755 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.752 -1.008 2.027 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.151 2.326 1.054 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.985 1.264 2.194 1.00 0.00 H new ATOM 69 N LEU A 4 -2.975 0.630 -4.287 1.00 0.00 N ATOM 70 CA LEU A 4 -2.423 1.620 -5.215 1.00 0.00 C ATOM 71 C LEU A 4 -2.217 2.953 -4.522 1.00 0.00 C ATOM 72 O LEU A 4 -3.117 3.449 -3.827 1.00 0.00 O ATOM 73 CB LEU A 4 -3.374 1.797 -6.398 1.00 0.00 C ATOM 74 CG LEU A 4 -3.693 0.525 -7.187 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.834 0.763 -8.149 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.464 0.031 -7.925 1.00 0.00 C ATOM 0 H LEU A 4 -3.874 0.891 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.456 1.263 -5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.309 2.218 -6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.943 2.528 -7.082 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.000 -0.246 -6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.043 -0.154 -8.699 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.722 1.064 -7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.561 1.552 -8.850 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.712 -0.874 -8.480 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.123 0.800 -8.618 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.673 -0.188 -7.208 1.00 0.00 H new ATOM 88 N GLY A 5 -1.058 3.538 -4.706 1.00 0.00 N ATOM 89 CA GLY A 5 -0.768 4.790 -4.077 1.00 0.00 C ATOM 90 C GLY A 5 0.325 5.517 -4.766 1.00 0.00 C ATOM 91 O GLY A 5 1.125 4.917 -5.474 1.00 0.00 O ATOM 0 H GLY A 5 -0.307 3.163 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.666 5.408 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.490 4.618 -3.037 1.00 0.00 H new ATOM 95 N ILE A 6 0.350 6.796 -4.581 1.00 0.00 N ATOM 96 CA ILE A 6 1.339 7.648 -5.176 1.00 0.00 C ATOM 97 C ILE A 6 2.407 7.906 -4.163 1.00 0.00 C ATOM 98 O ILE A 6 2.101 8.215 -3.009 1.00 0.00 O ATOM 99 CB ILE A 6 0.719 8.996 -5.606 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.530 8.755 -6.456 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.737 9.842 -6.371 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.358 9.993 -6.672 1.00 0.00 C ATOM 0 H ILE A 6 -0.327 7.292 -4.002 1.00 0.00 H new ATOM 0 HA ILE A 6 1.747 7.158 -6.060 1.00 0.00 H new ATOM 0 HB ILE A 6 0.430 9.545 -4.710 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.229 8.355 -7.424 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.146 7.995 -5.975 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.278 10.787 -6.664 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.599 10.039 -5.733 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.061 9.304 -7.262 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.227 9.748 -7.283 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.689 10.382 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.758 10.748 -7.181 1.00 0.00 H new ATOM 114 N ILE A 7 3.641 7.745 -4.557 1.00 0.00 N ATOM 115 CA ILE A 7 4.736 8.000 -3.664 1.00 0.00 C ATOM 116 C ILE A 7 4.819 9.476 -3.366 1.00 0.00 C ATOM 117 O ILE A 7 5.109 10.300 -4.246 1.00 0.00 O ATOM 118 CB ILE A 7 6.074 7.495 -4.218 1.00 0.00 C ATOM 119 CG1 ILE A 7 5.988 6.002 -4.533 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.198 7.757 -3.213 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.729 5.147 -3.315 1.00 0.00 C ATOM 0 H ILE A 7 3.912 7.438 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 7 4.543 7.448 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 7 6.294 8.035 -5.139 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.193 5.837 -5.260 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.919 5.683 -5.001 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.142 7.393 -3.620 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.273 8.828 -3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 7 6.981 7.237 -2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.680 4.099 -3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.537 5.284 -2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.783 5.440 -2.859 1.00 0.00 H new ATOM 133 N TYR A 8 4.519 9.786 -2.148 1.00 0.00 N ATOM 134 CA TYR A 8 4.513 11.122 -1.652 1.00 0.00 C ATOM 135 C TYR A 8 5.912 11.499 -1.186 1.00 0.00 C ATOM 136 O TYR A 8 6.380 12.616 -1.411 1.00 0.00 O ATOM 137 CB TYR A 8 3.520 11.206 -0.491 1.00 0.00 C ATOM 138 CG TYR A 8 3.103 12.601 -0.136 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.654 13.258 0.954 1.00 0.00 C ATOM 140 CD2 TYR A 8 2.153 13.263 -0.895 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.269 14.540 1.277 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.761 14.545 -0.582 1.00 0.00 C ATOM 143 CZ TYR A 8 2.322 15.181 0.506 1.00 0.00 C ATOM 144 OH TYR A 8 1.938 16.470 0.818 1.00 0.00 O ATOM 0 H TYR A 8 4.262 9.091 -1.447 1.00 0.00 H new ATOM 0 HA TYR A 8 4.213 11.817 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.632 10.627 -0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.965 10.738 0.387 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.396 12.757 1.558 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.712 12.766 -1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.706 15.040 2.129 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.020 15.049 -1.184 1.00 0.00 H new ATOM 0 HH TYR A 8 1.264 16.775 0.175 1.00 0.00 H new ATOM 154 N GLU A 9 6.584 10.547 -0.573 1.00 0.00 N ATOM 155 CA GLU A 9 7.900 10.774 -0.024 1.00 0.00 C ATOM 156 C GLU A 9 8.619 9.435 0.146 1.00 0.00 C ATOM 157 O GLU A 9 7.976 8.380 0.143 1.00 0.00 O ATOM 158 CB GLU A 9 7.777 11.496 1.339 1.00 0.00 C ATOM 159 CG GLU A 9 9.103 11.918 1.957 1.00 0.00 C ATOM 160 CD GLU A 9 9.885 12.855 1.073 1.00 0.00 C ATOM 161 OE1 GLU A 9 9.668 14.077 1.146 1.00 0.00 O ATOM 162 OE2 GLU A 9 10.744 12.378 0.300 1.00 0.00 O ATOM 0 H GLU A 9 6.233 9.598 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 9 8.478 11.402 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.153 12.381 1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.259 10.839 2.037 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.915 12.402 2.915 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.703 11.031 2.160 1.00 0.00 H new ATOM 169 N ILE A 10 9.924 9.493 0.299 1.00 0.00 N ATOM 170 CA ILE A 10 10.770 8.326 0.488 1.00 0.00 C ATOM 171 C ILE A 10 11.590 8.552 1.725 1.00 0.00 C ATOM 172 O ILE A 10 12.138 9.637 1.916 1.00 0.00 O ATOM 173 CB ILE A 10 11.707 8.098 -0.733 1.00 0.00 C ATOM 174 CG1 ILE A 10 10.876 7.712 -1.952 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.794 7.055 -0.445 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.372 6.285 -1.964 1.00 0.00 C ATOM 0 H ILE A 10 10.442 10.372 0.296 1.00 0.00 H new ATOM 0 HA ILE A 10 10.146 7.438 0.588 1.00 0.00 H new ATOM 0 HB ILE A 10 12.228 9.033 -0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.020 8.383 -2.015 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.476 7.876 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.422 6.931 -1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.406 7.389 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.327 6.102 -0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.793 6.111 -2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.219 5.600 -1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.740 6.115 -1.092 1.00 0.00 H new ATOM 188 N GLN A 11 11.644 7.569 2.574 1.00 0.00 N ATOM 189 CA GLN A 11 12.363 7.670 3.821 1.00 0.00 C ATOM 190 C GLN A 11 13.163 6.406 4.042 1.00 0.00 C ATOM 191 O GLN A 11 12.695 5.449 4.679 1.00 0.00 O ATOM 192 CB GLN A 11 11.383 7.933 4.968 1.00 0.00 C ATOM 193 CG GLN A 11 10.683 9.275 4.837 1.00 0.00 C ATOM 194 CD GLN A 11 9.415 9.384 5.633 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.284 8.811 6.713 1.00 0.00 O ATOM 196 NE2 GLN A 11 8.460 10.085 5.093 1.00 0.00 N ATOM 0 H GLN A 11 11.190 6.668 2.426 1.00 0.00 H new ATOM 0 HA GLN A 11 13.059 8.508 3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.637 7.139 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.920 7.898 5.916 1.00 0.00 H new ATOM 0 HG2 GLN A 11 11.367 10.062 5.154 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.456 9.454 3.786 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.610 10.545 4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.562 10.174 5.568 1.00 0.00 H new ATOM 205 N GLY A 12 14.348 6.392 3.474 1.00 0.00 N ATOM 206 CA GLY A 12 15.207 5.244 3.548 1.00 0.00 C ATOM 207 C GLY A 12 14.633 4.099 2.758 1.00 0.00 C ATOM 208 O GLY A 12 14.416 4.215 1.546 1.00 0.00 O ATOM 0 H GLY A 12 14.737 7.176 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.195 5.498 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.336 4.946 4.589 1.00 0.00 H new ATOM 212 N MET A 13 14.337 3.018 3.436 1.00 0.00 N ATOM 213 CA MET A 13 13.745 1.857 2.801 1.00 0.00 C ATOM 214 C MET A 13 12.233 1.872 2.947 1.00 0.00 C ATOM 215 O MET A 13 11.560 0.884 2.663 1.00 0.00 O ATOM 216 CB MET A 13 14.328 0.546 3.347 1.00 0.00 C ATOM 217 CG MET A 13 15.771 0.251 2.931 1.00 0.00 C ATOM 218 SD MET A 13 15.929 -0.526 1.289 1.00 0.00 S ATOM 219 CE MET A 13 15.685 0.875 0.187 1.00 0.00 C ATOM 0 H MET A 13 14.497 2.914 4.438 1.00 0.00 H new ATOM 0 HA MET A 13 13.992 1.909 1.741 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.279 0.571 4.436 1.00 0.00 H new ATOM 0 HB3 MET A 13 13.696 -0.279 3.018 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.337 1.183 2.936 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.226 -0.402 3.675 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.327 0.767 -0.687 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.643 0.911 -0.131 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.937 1.798 0.710 1.00 0.00 H new ATOM 229 N LYS A 14 11.697 2.988 3.379 1.00 0.00 N ATOM 230 CA LYS A 14 10.269 3.141 3.486 1.00 0.00 C ATOM 231 C LYS A 14 9.810 4.218 2.547 1.00 0.00 C ATOM 232 O LYS A 14 10.602 5.078 2.125 1.00 0.00 O ATOM 233 CB LYS A 14 9.830 3.488 4.906 1.00 0.00 C ATOM 234 CG LYS A 14 10.189 2.455 5.945 1.00 0.00 C ATOM 235 CD LYS A 14 9.464 2.719 7.249 1.00 0.00 C ATOM 236 CE LYS A 14 10.031 1.891 8.380 1.00 0.00 C ATOM 237 NZ LYS A 14 11.362 2.369 8.803 1.00 0.00 N ATOM 0 H LYS A 14 12.234 3.808 3.663 1.00 0.00 H new ATOM 0 HA LYS A 14 9.815 2.185 3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.280 4.440 5.189 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.749 3.631 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.933 1.461 5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.266 2.465 6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.539 3.777 7.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.404 2.494 7.129 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.348 1.922 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.103 0.850 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.618 1.927 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.067 2.115 8.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.340 3.403 8.916 1.00 0.00 H new ATOM 251 N ALA A 15 8.565 4.188 2.230 1.00 0.00 N ATOM 252 CA ALA A 15 7.980 5.134 1.353 1.00 0.00 C ATOM 253 C ALA A 15 6.630 5.518 1.873 1.00 0.00 C ATOM 254 O ALA A 15 5.992 4.749 2.594 1.00 0.00 O ATOM 255 CB ALA A 15 7.853 4.558 -0.038 1.00 0.00 C ATOM 0 H ALA A 15 7.911 3.489 2.582 1.00 0.00 H new ATOM 0 HA ALA A 15 8.618 6.016 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.402 5.298 -0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.841 4.292 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.224 3.668 -0.007 1.00 0.00 H new ATOM 261 N VAL A 16 6.219 6.690 1.545 1.00 0.00 N ATOM 262 CA VAL A 16 4.916 7.177 1.920 1.00 0.00 C ATOM 263 C VAL A 16 4.047 7.167 0.701 1.00 0.00 C ATOM 264 O VAL A 16 4.387 7.792 -0.308 1.00 0.00 O ATOM 265 CB VAL A 16 4.967 8.622 2.473 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.568 9.123 2.828 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.859 8.694 3.682 1.00 0.00 C ATOM 0 H VAL A 16 6.773 7.353 1.004 1.00 0.00 H new ATOM 0 HA VAL A 16 4.525 6.532 2.706 1.00 0.00 H new ATOM 0 HB VAL A 16 5.376 9.263 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.633 10.140 3.214 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.941 9.112 1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.131 8.474 3.587 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.882 9.717 4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.474 8.032 4.458 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.868 8.385 3.409 1.00 0.00 H new ATOM 277 N VAL A 17 2.967 6.466 0.766 1.00 0.00 N ATOM 278 CA VAL A 17 2.054 6.419 -0.333 1.00 0.00 C ATOM 279 C VAL A 17 0.789 7.145 -0.010 1.00 0.00 C ATOM 280 O VAL A 17 0.212 6.966 1.061 1.00 0.00 O ATOM 281 CB VAL A 17 1.695 4.983 -0.783 1.00 0.00 C ATOM 282 CG1 VAL A 17 2.792 4.397 -1.625 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.408 4.088 0.405 1.00 0.00 C ATOM 0 H VAL A 17 2.690 5.911 1.576 1.00 0.00 H new ATOM 0 HA VAL A 17 2.577 6.905 -1.157 1.00 0.00 H new ATOM 0 HB VAL A 17 0.789 5.045 -1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.517 3.387 -1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.941 5.015 -2.510 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.716 4.363 -1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.159 3.086 0.054 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.289 4.040 1.045 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.569 4.493 0.971 1.00 0.00 H new ATOM 293 N LEU A 18 0.401 7.990 -0.898 1.00 0.00 N ATOM 294 CA LEU A 18 -0.867 8.614 -0.846 1.00 0.00 C ATOM 295 C LEU A 18 -1.742 7.768 -1.729 1.00 0.00 C ATOM 296 O LEU A 18 -1.618 7.809 -2.957 1.00 0.00 O ATOM 297 CB LEU A 18 -0.770 10.054 -1.363 1.00 0.00 C ATOM 298 CG LEU A 18 -2.084 10.832 -1.480 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.717 11.027 -0.117 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.851 12.172 -2.159 1.00 0.00 C ATOM 0 H LEU A 18 0.970 8.271 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.265 8.682 0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.104 10.609 -0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.299 10.032 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.772 10.250 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.649 11.582 -0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.923 10.055 0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.035 11.585 0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.795 12.711 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.144 12.759 -1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.447 12.008 -3.158 1.00 0.00 H new ATOM 312 N THR A 19 -2.555 6.946 -1.121 1.00 0.00 N ATOM 313 CA THR A 19 -3.348 5.992 -1.853 1.00 0.00 C ATOM 314 C THR A 19 -4.448 6.660 -2.655 1.00 0.00 C ATOM 315 O THR A 19 -4.691 7.876 -2.526 1.00 0.00 O ATOM 316 CB THR A 19 -3.962 4.919 -0.923 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.881 5.513 0.013 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.876 4.169 -0.170 1.00 0.00 C ATOM 0 H THR A 19 -2.687 6.918 -0.110 1.00 0.00 H new ATOM 0 HA THR A 19 -2.664 5.503 -2.547 1.00 0.00 H new ATOM 0 HB THR A 19 -4.507 4.214 -1.550 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.587 4.869 0.232 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.333 3.420 0.477 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.213 3.678 -0.882 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.302 4.871 0.436 1.00 0.00 H new ATOM 326 N SER A 20 -5.135 5.876 -3.454 1.00 0.00 N ATOM 327 CA SER A 20 -6.255 6.347 -4.228 1.00 0.00 C ATOM 328 C SER A 20 -7.416 6.805 -3.322 1.00 0.00 C ATOM 329 O SER A 20 -8.297 7.550 -3.743 1.00 0.00 O ATOM 330 CB SER A 20 -6.660 5.252 -5.208 1.00 0.00 C ATOM 331 OG SER A 20 -6.591 3.975 -4.578 1.00 0.00 O ATOM 0 H SER A 20 -4.929 4.886 -3.584 1.00 0.00 H new ATOM 0 HA SER A 20 -5.970 7.232 -4.798 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.673 5.433 -5.568 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.004 5.272 -6.078 1.00 0.00 H new ATOM 0 HG SER A 20 -6.854 4.060 -3.638 1.00 0.00 H new ATOM 337 N GLU A 21 -7.350 6.399 -2.066 1.00 0.00 N ATOM 338 CA GLU A 21 -8.323 6.763 -1.070 1.00 0.00 C ATOM 339 C GLU A 21 -7.961 8.101 -0.436 1.00 0.00 C ATOM 340 O GLU A 21 -8.743 8.680 0.320 1.00 0.00 O ATOM 341 CB GLU A 21 -8.404 5.699 0.010 1.00 0.00 C ATOM 342 CG GLU A 21 -8.789 4.335 -0.514 1.00 0.00 C ATOM 343 CD GLU A 21 -7.613 3.578 -1.079 1.00 0.00 C ATOM 344 OE1 GLU A 21 -7.630 3.239 -2.269 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.628 3.343 -0.341 1.00 0.00 O ATOM 0 H GLU A 21 -6.605 5.799 -1.712 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.293 6.849 -1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.439 5.627 0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.131 6.009 0.761 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.238 3.754 0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.549 4.448 -1.287 1.00 0.00 H new ATOM 352 N GLY A 22 -6.780 8.609 -0.760 1.00 0.00 N ATOM 353 CA GLY A 22 -6.341 9.861 -0.199 1.00 0.00 C ATOM 354 C GLY A 22 -5.784 9.683 1.189 1.00 0.00 C ATOM 355 O GLY A 22 -5.881 10.578 2.022 1.00 0.00 O ATOM 0 H GLY A 22 -6.120 8.172 -1.403 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.580 10.302 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.177 10.560 -0.169 1.00 0.00 H new ATOM 359 N GLU A 23 -5.208 8.534 1.436 1.00 0.00 N ATOM 360 CA GLU A 23 -4.640 8.226 2.723 1.00 0.00 C ATOM 361 C GLU A 23 -3.145 8.062 2.587 1.00 0.00 C ATOM 362 O GLU A 23 -2.676 7.599 1.555 1.00 0.00 O ATOM 363 CB GLU A 23 -5.265 6.948 3.275 1.00 0.00 C ATOM 364 CG GLU A 23 -6.717 7.102 3.684 1.00 0.00 C ATOM 365 CD GLU A 23 -6.874 8.069 4.822 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.256 9.227 4.595 1.00 0.00 O ATOM 367 OE2 GLU A 23 -6.599 7.689 5.979 1.00 0.00 O ATOM 0 H GLU A 23 -5.120 7.785 0.749 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.847 9.042 3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.191 6.164 2.521 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.688 6.616 4.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.301 7.447 2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.118 6.131 3.974 1.00 0.00 H new ATOM 374 N PHE A 24 -2.405 8.454 3.599 1.00 0.00 N ATOM 375 CA PHE A 24 -0.956 8.322 3.577 1.00 0.00 C ATOM 376 C PHE A 24 -0.555 7.118 4.394 1.00 0.00 C ATOM 377 O PHE A 24 -0.747 7.092 5.626 1.00 0.00 O ATOM 378 CB PHE A 24 -0.244 9.551 4.155 1.00 0.00 C ATOM 379 CG PHE A 24 -0.544 10.851 3.494 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.326 11.376 2.563 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.681 11.563 3.825 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.061 12.590 1.967 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.951 12.769 3.232 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.078 13.289 2.304 1.00 0.00 C ATOM 0 H PHE A 24 -2.779 8.869 4.453 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.659 8.216 2.534 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.504 9.634 5.210 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.831 9.380 4.105 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.221 10.833 2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.365 11.165 4.560 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.746 12.994 1.236 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.848 13.311 3.493 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.285 14.242 1.841 1.00 0.00 H new ATOM 394 N LEU A 25 -0.029 6.139 3.745 1.00 0.00 N ATOM 395 CA LEU A 25 0.402 4.932 4.406 1.00 0.00 C ATOM 396 C LEU A 25 1.906 4.789 4.298 1.00 0.00 C ATOM 397 O LEU A 25 2.505 5.179 3.290 1.00 0.00 O ATOM 398 CB LEU A 25 -0.295 3.680 3.831 1.00 0.00 C ATOM 399 CG LEU A 25 -1.741 3.399 4.299 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.735 4.359 3.667 1.00 0.00 C ATOM 401 CD2 LEU A 25 -2.131 1.967 3.992 1.00 0.00 C ATOM 0 H LEU A 25 0.120 6.141 2.736 1.00 0.00 H new ATOM 0 HA LEU A 25 0.120 5.011 5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.302 3.767 2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.315 2.811 4.077 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.769 3.553 5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.740 4.128 4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.479 5.382 3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.701 4.257 2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.152 1.788 4.329 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.068 1.795 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.454 1.287 4.509 1.00 0.00 H new ATOM 413 N ILE A 26 2.513 4.267 5.339 1.00 0.00 N ATOM 414 CA ILE A 26 3.937 4.022 5.349 1.00 0.00 C ATOM 415 C ILE A 26 4.159 2.625 4.840 1.00 0.00 C ATOM 416 O ILE A 26 3.672 1.650 5.438 1.00 0.00 O ATOM 417 CB ILE A 26 4.559 4.129 6.774 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.142 5.438 7.483 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.085 4.008 6.706 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.564 6.712 6.767 1.00 0.00 C ATOM 0 H ILE A 26 2.035 4.001 6.200 1.00 0.00 H new ATOM 0 HA ILE A 26 4.417 4.778 4.727 1.00 0.00 H new ATOM 0 HB ILE A 26 4.171 3.300 7.367 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.058 5.444 7.597 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.568 5.443 8.486 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.501 4.085 7.710 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.355 3.044 6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.486 4.809 6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.228 7.578 7.337 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.650 6.736 6.676 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.116 6.736 5.773 1.00 0.00 H new ATOM 432 N ILE A 27 4.837 2.510 3.752 1.00 0.00 N ATOM 433 CA ILE A 27 5.087 1.235 3.168 1.00 0.00 C ATOM 434 C ILE A 27 6.563 1.057 2.970 1.00 0.00 C ATOM 435 O ILE A 27 7.338 1.979 3.185 1.00 0.00 O ATOM 436 CB ILE A 27 4.343 1.028 1.814 1.00 0.00 C ATOM 437 CG1 ILE A 27 4.836 2.007 0.744 1.00 0.00 C ATOM 438 CG2 ILE A 27 2.842 1.183 2.002 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.584 1.532 -0.664 1.00 0.00 C ATOM 0 H ILE A 27 5.235 3.297 3.240 1.00 0.00 H new ATOM 0 HA ILE A 27 4.700 0.484 3.857 1.00 0.00 H new ATOM 0 HB ILE A 27 4.561 0.016 1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.344 2.969 0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.905 2.172 0.878 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.338 1.035 1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.487 0.442 2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.624 2.183 2.376 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.958 2.273 -1.370 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.098 0.585 -0.826 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.513 1.394 -0.815 1.00 0.00 H new ATOM 451 N ARG A 28 6.939 -0.116 2.632 1.00 0.00 N ATOM 452 CA ARG A 28 8.297 -0.434 2.333 1.00 0.00 C ATOM 453 C ARG A 28 8.596 -0.067 0.886 1.00 0.00 C ATOM 454 O ARG A 28 7.836 -0.414 -0.020 1.00 0.00 O ATOM 455 CB ARG A 28 8.522 -1.916 2.572 1.00 0.00 C ATOM 456 CG ARG A 28 9.957 -2.361 2.440 1.00 0.00 C ATOM 457 CD ARG A 28 10.086 -3.844 2.737 1.00 0.00 C ATOM 458 NE ARG A 28 9.048 -4.643 2.059 1.00 0.00 N ATOM 459 CZ ARG A 28 8.720 -5.898 2.367 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.385 -6.566 3.302 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.727 -6.476 1.726 1.00 0.00 N ATOM 0 H ARG A 28 6.302 -0.908 2.551 1.00 0.00 H new ATOM 0 HA ARG A 28 8.969 0.133 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.168 -2.168 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.913 -2.481 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.316 -2.154 1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.585 -1.791 3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.071 -4.191 2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.019 -4.004 3.813 1.00 0.00 H new ATOM 0 HE ARG A 28 8.540 -4.200 1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.158 -6.120 3.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.123 -7.526 3.527 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.219 -5.964 1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.465 -7.436 1.951 1.00 0.00 H new ATOM 475 N ARG A 29 9.689 0.625 0.683 1.00 0.00 N ATOM 476 CA ARG A 29 10.086 1.074 -0.628 1.00 0.00 C ATOM 477 C ARG A 29 10.606 -0.085 -1.455 1.00 0.00 C ATOM 478 O ARG A 29 11.343 -0.942 -0.959 1.00 0.00 O ATOM 479 CB ARG A 29 11.148 2.178 -0.530 1.00 0.00 C ATOM 480 CG ARG A 29 11.574 2.729 -1.877 1.00 0.00 C ATOM 481 CD ARG A 29 12.940 3.371 -1.827 1.00 0.00 C ATOM 482 NE ARG A 29 13.243 4.077 -3.079 1.00 0.00 N ATOM 483 CZ ARG A 29 14.239 4.948 -3.241 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.139 5.129 -2.267 1.00 0.00 N ATOM 485 NH2 ARG A 29 14.357 5.611 -4.387 1.00 0.00 N ATOM 0 H ARG A 29 10.332 0.894 1.427 1.00 0.00 H new ATOM 0 HA ARG A 29 9.207 1.487 -1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.758 2.993 0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.024 1.784 -0.014 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.580 1.923 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.842 3.463 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.985 4.070 -0.992 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.697 2.608 -1.645 1.00 0.00 H new ATOM 0 HE ARG A 29 12.647 3.887 -3.884 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.064 4.600 -1.398 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.900 5.796 -2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.687 5.453 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.118 6.278 -4.514 1.00 0.00 H new ATOM 499 N ARG A 30 10.169 -0.145 -2.681 1.00 0.00 N ATOM 500 CA ARG A 30 10.642 -1.132 -3.621 1.00 0.00 C ATOM 501 C ARG A 30 11.676 -0.488 -4.527 1.00 0.00 C ATOM 502 O ARG A 30 11.906 0.721 -4.443 1.00 0.00 O ATOM 503 CB ARG A 30 9.479 -1.737 -4.414 1.00 0.00 C ATOM 504 CG ARG A 30 8.933 -3.074 -3.874 1.00 0.00 C ATOM 505 CD ARG A 30 8.664 -3.060 -2.363 1.00 0.00 C ATOM 506 NE ARG A 30 9.903 -3.305 -1.590 1.00 0.00 N ATOM 507 CZ ARG A 30 10.281 -4.486 -1.093 1.00 0.00 C ATOM 508 NH1 ARG A 30 9.422 -5.503 -1.049 1.00 0.00 N ATOM 509 NH2 ARG A 30 11.500 -4.624 -0.582 1.00 0.00 N ATOM 0 H ARG A 30 9.470 0.492 -3.063 1.00 0.00 H new ATOM 0 HA ARG A 30 11.111 -1.957 -3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.663 -1.014 -4.438 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.803 -1.886 -5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.008 -3.318 -4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.646 -3.867 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.239 -2.098 -2.077 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.924 -3.821 -2.117 1.00 0.00 H new ATOM 0 HE ARG A 30 10.517 -2.508 -1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.470 -5.382 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.716 -6.403 -0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.141 -3.831 -0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.794 -5.523 -0.201 1.00 0.00 H new ATOM 523 N LYS A 31 12.284 -1.257 -5.381 1.00 0.00 N ATOM 524 CA LYS A 31 13.380 -0.766 -6.200 1.00 0.00 C ATOM 525 C LYS A 31 12.945 0.237 -7.265 1.00 0.00 C ATOM 526 O LYS A 31 13.673 1.170 -7.563 1.00 0.00 O ATOM 527 CB LYS A 31 14.150 -1.927 -6.817 1.00 0.00 C ATOM 528 CG LYS A 31 14.859 -2.781 -5.780 1.00 0.00 C ATOM 529 CD LYS A 31 15.227 -4.153 -6.314 1.00 0.00 C ATOM 530 CE LYS A 31 16.270 -4.073 -7.414 1.00 0.00 C ATOM 531 NZ LYS A 31 16.774 -5.401 -7.799 1.00 0.00 N ATOM 0 H LYS A 31 12.045 -2.236 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 31 14.042 -0.217 -5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.462 -2.552 -7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 31 14.884 -1.536 -7.522 1.00 0.00 H new ATOM 0 HG2 LYS A 31 15.762 -2.269 -5.448 1.00 0.00 H new ATOM 0 HG3 LYS A 31 14.217 -2.894 -4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.606 -4.770 -5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 31 14.333 -4.645 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 31 15.838 -3.583 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 31 17.102 -3.453 -7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 17.483 -5.298 -8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 17.210 -5.860 -6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.985 -5.985 -8.144 1.00 0.00 H new ATOM 545 N ASP A 32 11.756 0.078 -7.806 1.00 0.00 N ATOM 546 CA ASP A 32 11.285 0.982 -8.880 1.00 0.00 C ATOM 547 C ASP A 32 10.605 2.199 -8.288 1.00 0.00 C ATOM 548 O ASP A 32 10.329 3.186 -8.978 1.00 0.00 O ATOM 549 CB ASP A 32 10.309 0.255 -9.822 1.00 0.00 C ATOM 550 CG ASP A 32 9.963 1.073 -11.055 1.00 0.00 C ATOM 551 OD1 ASP A 32 10.724 1.026 -12.048 1.00 0.00 O ATOM 552 OD2 ASP A 32 8.934 1.798 -11.049 1.00 0.00 O ATOM 0 H ASP A 32 11.094 -0.650 -7.538 1.00 0.00 H new ATOM 0 HA ASP A 32 12.156 1.300 -9.454 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.748 -0.693 -10.132 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.394 0.020 -9.279 1.00 0.00 H new ATOM 557 N MET A 33 10.379 2.131 -7.008 1.00 0.00 N ATOM 558 CA MET A 33 9.643 3.117 -6.277 1.00 0.00 C ATOM 559 C MET A 33 10.386 4.461 -6.216 1.00 0.00 C ATOM 560 O MET A 33 11.390 4.612 -5.499 1.00 0.00 O ATOM 561 CB MET A 33 9.411 2.545 -4.898 1.00 0.00 C ATOM 562 CG MET A 33 8.461 3.298 -4.036 1.00 0.00 C ATOM 563 SD MET A 33 7.832 2.284 -2.683 1.00 0.00 S ATOM 564 CE MET A 33 6.818 1.088 -3.560 1.00 0.00 C ATOM 0 H MET A 33 10.714 1.362 -6.427 1.00 0.00 H new ATOM 0 HA MET A 33 8.696 3.333 -6.772 1.00 0.00 H new ATOM 0 HB2 MET A 33 9.044 1.524 -5.006 1.00 0.00 H new ATOM 0 HB3 MET A 33 10.370 2.486 -4.384 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.959 4.178 -3.629 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.627 3.655 -4.640 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.773 1.222 -3.280 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.927 1.237 -4.634 1.00 0.00 H new ATOM 0 HE3 MET A 33 7.138 0.079 -3.299 1.00 0.00 H new ATOM 574 N LYS A 34 9.874 5.414 -6.986 1.00 0.00 N ATOM 575 CA LYS A 34 10.363 6.767 -7.064 1.00 0.00 C ATOM 576 C LYS A 34 9.259 7.666 -6.571 1.00 0.00 C ATOM 577 O LYS A 34 8.085 7.293 -6.674 1.00 0.00 O ATOM 578 CB LYS A 34 10.589 7.150 -8.522 1.00 0.00 C ATOM 579 CG LYS A 34 11.380 6.173 -9.356 1.00 0.00 C ATOM 580 CD LYS A 34 11.314 6.553 -10.829 1.00 0.00 C ATOM 581 CE LYS A 34 11.490 5.342 -11.737 1.00 0.00 C ATOM 582 NZ LYS A 34 10.443 4.321 -11.507 1.00 0.00 N ATOM 0 H LYS A 34 9.073 5.248 -7.595 1.00 0.00 H new ATOM 0 HA LYS A 34 11.285 6.858 -6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.616 7.292 -8.993 1.00 0.00 H new ATOM 0 HB3 LYS A 34 11.099 8.113 -8.547 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.418 6.160 -9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.988 5.166 -9.216 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.355 7.028 -11.039 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.089 7.288 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.462 5.662 -12.778 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.472 4.900 -11.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.450 3.634 -12.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.630 3.828 -10.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.512 4.783 -11.461 1.00 0.00 H new ATOM 596 N VAL A 35 9.595 8.838 -6.086 1.00 0.00 N ATOM 597 CA VAL A 35 8.579 9.788 -5.646 1.00 0.00 C ATOM 598 C VAL A 35 7.811 10.339 -6.849 1.00 0.00 C ATOM 599 O VAL A 35 8.394 10.566 -7.921 1.00 0.00 O ATOM 600 CB VAL A 35 9.187 10.974 -4.845 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.101 11.882 -4.304 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.031 10.480 -3.705 1.00 0.00 C ATOM 0 H VAL A 35 10.556 9.163 -5.983 1.00 0.00 H new ATOM 0 HA VAL A 35 7.904 9.244 -4.985 1.00 0.00 H new ATOM 0 HB VAL A 35 9.814 11.539 -5.535 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.556 12.702 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.517 12.284 -5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.448 11.314 -3.642 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.443 11.331 -3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.418 9.882 -3.031 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.845 9.868 -4.094 1.00 0.00 H new ATOM 612 N GLY A 36 6.513 10.495 -6.694 1.00 0.00 N ATOM 613 CA GLY A 36 5.708 11.114 -7.715 1.00 0.00 C ATOM 614 C GLY A 36 4.907 10.142 -8.541 1.00 0.00 C ATOM 615 O GLY A 36 3.878 10.514 -9.121 1.00 0.00 O ATOM 0 H GLY A 36 5.995 10.199 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.026 11.823 -7.245 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.357 11.687 -8.377 1.00 0.00 H new ATOM 619 N GLN A 37 5.360 8.922 -8.631 1.00 0.00 N ATOM 620 CA GLN A 37 4.665 7.938 -9.437 1.00 0.00 C ATOM 621 C GLN A 37 3.694 7.127 -8.592 1.00 0.00 C ATOM 622 O GLN A 37 3.868 7.004 -7.361 1.00 0.00 O ATOM 623 CB GLN A 37 5.657 7.026 -10.193 1.00 0.00 C ATOM 624 CG GLN A 37 6.385 6.001 -9.320 1.00 0.00 C ATOM 625 CD GLN A 37 7.406 5.166 -10.086 1.00 0.00 C ATOM 626 OE1 GLN A 37 8.060 5.636 -11.014 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.547 3.922 -9.706 1.00 0.00 N ATOM 0 H GLN A 37 6.200 8.580 -8.163 1.00 0.00 H new ATOM 0 HA GLN A 37 4.083 8.474 -10.187 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.115 6.495 -10.976 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.399 7.653 -10.688 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.890 6.522 -8.506 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.651 5.336 -8.865 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.990 3.559 -8.932 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.213 3.315 -10.184 1.00 0.00 H new ATOM 636 N GLN A 38 2.674 6.608 -9.232 1.00 0.00 N ATOM 637 CA GLN A 38 1.734 5.742 -8.583 1.00 0.00 C ATOM 638 C GLN A 38 2.253 4.337 -8.698 1.00 0.00 C ATOM 639 O GLN A 38 2.638 3.891 -9.790 1.00 0.00 O ATOM 640 CB GLN A 38 0.350 5.846 -9.210 1.00 0.00 C ATOM 641 CG GLN A 38 -0.749 5.209 -8.379 1.00 0.00 C ATOM 642 CD GLN A 38 -2.044 5.097 -9.132 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.327 4.071 -9.740 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.825 6.145 -9.121 1.00 0.00 N ATOM 0 H GLN A 38 2.477 6.778 -10.218 1.00 0.00 H new ATOM 0 HA GLN A 38 1.631 6.034 -7.538 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.111 6.898 -9.367 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.370 5.374 -10.192 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.431 4.217 -8.060 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.907 5.799 -7.476 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.552 6.979 -8.602 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.708 6.128 -9.632 1.00 0.00 H new ATOM 653 N VAL A 39 2.290 3.657 -7.606 1.00 0.00 N ATOM 654 CA VAL A 39 2.833 2.340 -7.564 1.00 0.00 C ATOM 655 C VAL A 39 1.799 1.350 -7.102 1.00 0.00 C ATOM 656 O VAL A 39 0.829 1.710 -6.402 1.00 0.00 O ATOM 657 CB VAL A 39 4.064 2.248 -6.620 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.243 3.027 -7.176 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.704 2.749 -5.226 1.00 0.00 C ATOM 0 H VAL A 39 1.943 3.999 -6.710 1.00 0.00 H new ATOM 0 HA VAL A 39 3.150 2.103 -8.580 1.00 0.00 H new ATOM 0 HB VAL A 39 4.357 1.200 -6.551 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.089 2.944 -6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.521 2.622 -8.149 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.967 4.076 -7.285 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.577 2.678 -4.577 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.380 3.788 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.898 2.140 -4.817 1.00 0.00 H new ATOM 669 N SER A 40 1.978 0.139 -7.514 1.00 0.00 N ATOM 670 CA SER A 40 1.196 -0.932 -7.044 1.00 0.00 C ATOM 671 C SER A 40 2.023 -1.605 -5.970 1.00 0.00 C ATOM 672 O SER A 40 3.126 -2.096 -6.243 1.00 0.00 O ATOM 673 CB SER A 40 0.904 -1.896 -8.196 1.00 0.00 C ATOM 674 OG SER A 40 0.487 -1.182 -9.364 1.00 0.00 O ATOM 0 H SER A 40 2.686 -0.128 -8.198 1.00 0.00 H new ATOM 0 HA SER A 40 0.236 -0.602 -6.647 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.796 -2.481 -8.421 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.127 -2.600 -7.898 1.00 0.00 H new ATOM 0 HG SER A 40 0.307 -1.817 -10.089 1.00 0.00 H new ATOM 680 N PHE A 41 1.549 -1.575 -4.770 1.00 0.00 N ATOM 681 CA PHE A 41 2.278 -2.158 -3.672 1.00 0.00 C ATOM 682 C PHE A 41 1.423 -3.158 -3.001 1.00 0.00 C ATOM 683 O PHE A 41 0.223 -3.222 -3.265 1.00 0.00 O ATOM 684 CB PHE A 41 2.762 -1.101 -2.668 1.00 0.00 C ATOM 685 CG PHE A 41 1.676 -0.233 -2.080 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.195 0.866 -2.767 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.139 -0.519 -0.839 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.209 1.657 -2.232 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.152 0.272 -0.300 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.316 1.359 -0.996 1.00 0.00 C ATOM 0 H PHE A 41 0.656 -1.153 -4.514 1.00 0.00 H new ATOM 0 HA PHE A 41 3.170 -2.640 -4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.282 -1.606 -1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.491 -0.459 -3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.601 1.106 -3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.499 -1.374 -0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.154 2.513 -2.781 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.256 0.038 0.672 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.094 1.978 -0.574 1.00 0.00 H new ATOM 700 N GLU A 42 1.998 -3.922 -2.160 1.00 0.00 N ATOM 701 CA GLU A 42 1.272 -4.950 -1.491 1.00 0.00 C ATOM 702 C GLU A 42 1.021 -4.574 -0.049 1.00 0.00 C ATOM 703 O GLU A 42 1.647 -3.661 0.478 1.00 0.00 O ATOM 704 CB GLU A 42 2.019 -6.264 -1.572 1.00 0.00 C ATOM 705 CG GLU A 42 2.114 -6.856 -2.972 1.00 0.00 C ATOM 706 CD GLU A 42 3.378 -6.484 -3.709 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.370 -5.508 -4.485 1.00 0.00 O ATOM 708 OE2 GLU A 42 4.398 -7.197 -3.545 1.00 0.00 O ATOM 0 H GLU A 42 2.985 -3.862 -1.908 1.00 0.00 H new ATOM 0 HA GLU A 42 0.309 -5.067 -1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.027 -6.118 -1.185 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.529 -6.986 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.052 -7.942 -2.902 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.254 -6.525 -3.555 1.00 0.00 H new ATOM 715 N ASN A 43 0.133 -5.301 0.603 1.00 0.00 N ATOM 716 CA ASN A 43 -0.184 -5.039 2.010 1.00 0.00 C ATOM 717 C ASN A 43 0.896 -5.616 2.850 1.00 0.00 C ATOM 718 O ASN A 43 1.135 -5.196 3.977 1.00 0.00 O ATOM 719 CB ASN A 43 -1.549 -5.589 2.439 1.00 0.00 C ATOM 720 CG ASN A 43 -2.702 -4.650 2.108 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.578 -4.425 2.920 1.00 0.00 O ATOM 722 ND2 ASN A 43 -2.731 -4.129 0.898 1.00 0.00 N ATOM 0 H ASN A 43 -0.384 -6.077 0.190 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.246 -3.959 2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.718 -6.548 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.538 -5.776 3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.502 -3.520 0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.983 -4.334 0.236 1.00 0.00 H new ATOM 729 N GLU A 44 1.563 -6.580 2.261 1.00 0.00 N ATOM 730 CA GLU A 44 2.731 -7.207 2.798 1.00 0.00 C ATOM 731 C GLU A 44 3.890 -6.192 2.893 1.00 0.00 C ATOM 732 O GLU A 44 4.856 -6.397 3.636 1.00 0.00 O ATOM 733 CB GLU A 44 3.124 -8.365 1.889 1.00 0.00 C ATOM 734 CG GLU A 44 1.969 -9.311 1.571 1.00 0.00 C ATOM 735 CD GLU A 44 1.228 -8.966 0.283 1.00 0.00 C ATOM 736 OE1 GLU A 44 1.610 -9.464 -0.791 1.00 0.00 O ATOM 737 OE2 GLU A 44 0.249 -8.180 0.334 1.00 0.00 O ATOM 0 H GLU A 44 1.288 -6.960 1.355 1.00 0.00 H new ATOM 0 HA GLU A 44 2.519 -7.577 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.522 -7.965 0.957 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.927 -8.931 2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.354 -10.328 1.496 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.262 -9.298 2.401 1.00 0.00 H new ATOM 744 N ASP A 45 3.778 -5.099 2.130 1.00 0.00 N ATOM 745 CA ASP A 45 4.780 -4.023 2.127 1.00 0.00 C ATOM 746 C ASP A 45 4.369 -2.909 3.057 1.00 0.00 C ATOM 747 O ASP A 45 5.161 -2.030 3.362 1.00 0.00 O ATOM 748 CB ASP A 45 4.960 -3.403 0.728 1.00 0.00 C ATOM 749 CG ASP A 45 5.741 -4.248 -0.228 1.00 0.00 C ATOM 750 OD1 ASP A 45 5.216 -4.573 -1.294 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.898 -4.607 0.066 1.00 0.00 O ATOM 0 H ASP A 45 2.994 -4.934 1.499 1.00 0.00 H new ATOM 0 HA ASP A 45 5.715 -4.480 2.450 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.976 -3.208 0.301 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.459 -2.439 0.833 1.00 0.00 H new ATOM 756 N ILE A 46 3.133 -2.921 3.498 1.00 0.00 N ATOM 757 CA ILE A 46 2.645 -1.841 4.327 1.00 0.00 C ATOM 758 C ILE A 46 3.116 -2.011 5.754 1.00 0.00 C ATOM 759 O ILE A 46 2.751 -2.962 6.433 1.00 0.00 O ATOM 760 CB ILE A 46 1.098 -1.696 4.291 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.595 -1.575 2.850 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.667 -0.472 5.094 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.916 -1.560 2.720 1.00 0.00 C ATOM 0 H ILE A 46 2.454 -3.656 3.301 1.00 0.00 H new ATOM 0 HA ILE A 46 3.060 -0.923 3.911 1.00 0.00 H new ATOM 0 HB ILE A 46 0.662 -2.590 4.736 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.996 -0.661 2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.991 -2.407 2.267 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.419 -0.380 5.062 1.00 0.00 H new ATOM 0 HG22 ILE A 46 0.992 -0.583 6.129 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.120 0.422 4.666 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.190 -1.472 1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.325 -2.485 3.125 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.320 -0.712 3.272 1.00 0.00 H new ATOM 775 N TYR A 47 3.895 -1.059 6.207 1.00 0.00 N ATOM 776 CA TYR A 47 4.463 -1.069 7.543 1.00 0.00 C ATOM 777 C TYR A 47 3.416 -0.681 8.575 1.00 0.00 C ATOM 778 O TYR A 47 3.583 -0.894 9.766 1.00 0.00 O ATOM 779 CB TYR A 47 5.661 -0.124 7.603 1.00 0.00 C ATOM 780 CG TYR A 47 6.974 -0.786 7.272 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.485 -1.800 8.072 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.709 -0.393 6.169 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.690 -2.405 7.774 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.909 -0.988 5.866 1.00 0.00 C ATOM 785 CZ TYR A 47 9.399 -1.994 6.668 1.00 0.00 C ATOM 786 OH TYR A 47 10.605 -2.597 6.355 1.00 0.00 O ATOM 0 H TYR A 47 4.159 -0.243 5.655 1.00 0.00 H new ATOM 0 HA TYR A 47 4.802 -2.079 7.775 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.496 0.701 6.911 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.723 0.306 8.603 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.931 -2.121 8.942 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.333 0.396 5.534 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.073 -3.194 8.404 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.468 -0.667 4.999 1.00 0.00 H new ATOM 0 HH TYR A 47 10.974 -2.189 5.544 1.00 0.00 H new