USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 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 Single : A 2 ASN : amide:sc= 0.0301 X(o=0.03,f=-0.0016) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.464 F(o=-1.8!,f=-0.46) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.0523 (180deg=-0.341) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 170:sc= 0.334 USER MOD Single : A 20 SER OG : rot 28:sc= 1.22 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -117:sc= 0 (180deg=-0.0801) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -2.25! C(o=-2.2!,f=-5!) USER MOD Single : A 38 GLN : amide:sc= -0.148 K(o=-0.15,f=-0.7) USER MOD Single : A 40 SER OG : rot 44:sc= 0.221 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.070 -6.379 -3.237 1.00 0.00 N ATOM 32 CA ASN A 2 -2.422 -5.196 -3.767 1.00 0.00 C ATOM 33 C ASN A 2 -3.206 -3.930 -3.477 1.00 0.00 C ATOM 34 O ASN A 2 -4.421 -3.953 -3.284 1.00 0.00 O ATOM 35 CB ASN A 2 -2.141 -5.312 -5.269 1.00 0.00 C ATOM 36 CG ASN A 2 -0.900 -6.134 -5.571 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.977 -7.330 -5.840 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.258 -5.513 -5.508 1.00 0.00 N ATOM 0 HA ASN A 2 -1.466 -5.126 -3.248 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.001 -5.766 -5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.022 -4.314 -5.690 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.122 -6.026 -5.685 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.292 -4.519 -5.282 1.00 0.00 H new ATOM 45 N ARG A 3 -2.491 -2.851 -3.417 1.00 0.00 N ATOM 46 CA ARG A 3 -3.021 -1.537 -3.156 1.00 0.00 C ATOM 47 C ARG A 3 -2.281 -0.551 -4.070 1.00 0.00 C ATOM 48 O ARG A 3 -1.160 -0.846 -4.522 1.00 0.00 O ATOM 49 CB ARG A 3 -2.757 -1.177 -1.688 1.00 0.00 C ATOM 50 CG ARG A 3 -3.766 -0.228 -1.057 1.00 0.00 C ATOM 51 CD ARG A 3 -5.093 -0.927 -0.842 1.00 0.00 C ATOM 52 NE ARG A 3 -6.108 -0.065 -0.226 1.00 0.00 N ATOM 53 CZ ARG A 3 -7.288 -0.496 0.250 1.00 0.00 C ATOM 54 NH1 ARG A 3 -7.607 -1.784 0.201 1.00 0.00 N ATOM 55 NH2 ARG A 3 -8.119 0.370 0.782 1.00 0.00 N ATOM 0 H ARG A 3 -1.480 -2.855 -3.553 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.094 -1.500 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.735 -2.097 -1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.766 -0.729 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.383 0.138 -0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.907 0.641 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.466 -1.288 -1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.937 -1.802 -0.211 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.903 0.932 -0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.954 -2.456 -0.201 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.505 -2.101 0.565 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.865 1.357 0.830 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.018 0.056 1.147 1.00 0.00 H new ATOM 69 N LEU A 4 -2.883 0.583 -4.342 1.00 0.00 N ATOM 70 CA LEU A 4 -2.281 1.596 -5.202 1.00 0.00 C ATOM 71 C LEU A 4 -2.087 2.877 -4.417 1.00 0.00 C ATOM 72 O LEU A 4 -2.978 3.285 -3.658 1.00 0.00 O ATOM 73 CB LEU A 4 -3.192 1.904 -6.397 1.00 0.00 C ATOM 74 CG LEU A 4 -3.338 0.831 -7.476 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.274 1.318 -8.572 1.00 0.00 C ATOM 76 CD2 LEU A 4 -1.984 0.459 -8.067 1.00 0.00 C ATOM 0 H LEU A 4 -3.802 0.837 -3.978 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.325 1.213 -5.560 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.186 2.129 -6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.823 2.812 -6.875 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.761 -0.061 -7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.372 0.547 -9.336 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.254 1.532 -8.145 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.868 2.224 -9.021 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.119 -0.306 -8.832 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.527 1.342 -8.514 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.336 0.075 -7.279 1.00 0.00 H new ATOM 88 N GLY A 5 -0.948 3.495 -4.578 1.00 0.00 N ATOM 89 CA GLY A 5 -0.706 4.753 -3.935 1.00 0.00 C ATOM 90 C GLY A 5 0.395 5.510 -4.607 1.00 0.00 C ATOM 91 O GLY A 5 1.247 4.916 -5.263 1.00 0.00 O ATOM 0 H GLY A 5 -0.177 3.147 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.618 5.350 -3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.448 4.585 -2.890 1.00 0.00 H new ATOM 95 N ILE A 6 0.381 6.799 -4.443 1.00 0.00 N ATOM 96 CA ILE A 6 1.345 7.694 -5.056 1.00 0.00 C ATOM 97 C ILE A 6 2.471 7.975 -4.087 1.00 0.00 C ATOM 98 O ILE A 6 2.212 8.283 -2.926 1.00 0.00 O ATOM 99 CB ILE A 6 0.665 9.039 -5.452 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.569 8.776 -6.328 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.651 9.959 -6.175 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.486 9.974 -6.481 1.00 0.00 C ATOM 0 H ILE A 6 -0.312 7.278 -3.868 1.00 0.00 H new ATOM 0 HA ILE A 6 1.739 7.215 -5.952 1.00 0.00 H new ATOM 0 HB ILE A 6 0.344 9.540 -4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.238 8.456 -7.316 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.136 7.950 -5.899 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.152 10.891 -6.441 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.495 10.174 -5.520 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.009 9.469 -7.080 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.332 9.706 -7.113 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.849 10.282 -5.500 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.937 10.796 -6.939 1.00 0.00 H new ATOM 114 N ILE A 7 3.706 7.843 -4.551 1.00 0.00 N ATOM 115 CA ILE A 7 4.864 8.131 -3.725 1.00 0.00 C ATOM 116 C ILE A 7 4.883 9.609 -3.391 1.00 0.00 C ATOM 117 O ILE A 7 5.182 10.454 -4.239 1.00 0.00 O ATOM 118 CB ILE A 7 6.199 7.735 -4.399 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.192 6.251 -4.781 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.380 8.042 -3.473 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.171 5.305 -3.597 1.00 0.00 C ATOM 0 H ILE A 7 3.929 7.537 -5.498 1.00 0.00 H new ATOM 0 HA ILE A 7 4.775 7.530 -2.820 1.00 0.00 H new ATOM 0 HB ILE A 7 6.310 8.324 -5.309 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.321 6.052 -5.406 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.074 6.039 -5.386 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.311 7.757 -3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.399 9.109 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.271 7.479 -2.546 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.167 4.275 -3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.055 5.472 -2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.276 5.486 -3.002 1.00 0.00 H new ATOM 133 N TYR A 8 4.525 9.891 -2.180 1.00 0.00 N ATOM 134 CA TYR A 8 4.415 11.219 -1.670 1.00 0.00 C ATOM 135 C TYR A 8 5.745 11.672 -1.081 1.00 0.00 C ATOM 136 O TYR A 8 6.084 12.856 -1.124 1.00 0.00 O ATOM 137 CB TYR A 8 3.324 11.229 -0.597 1.00 0.00 C ATOM 138 CG TYR A 8 2.841 12.595 -0.197 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.261 13.175 0.987 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.959 13.302 -1.000 1.00 0.00 C ATOM 141 CE1 TYR A 8 2.822 14.424 1.364 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.512 14.555 -0.628 1.00 0.00 C ATOM 143 CZ TYR A 8 1.951 15.111 0.557 1.00 0.00 C ATOM 144 OH TYR A 8 1.521 16.367 0.936 1.00 0.00 O ATOM 0 H TYR A 8 4.292 9.174 -1.493 1.00 0.00 H new ATOM 0 HA TYR A 8 4.154 11.908 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.474 10.651 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.702 10.719 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.946 12.638 1.627 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.617 12.868 -1.928 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.162 14.861 2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.824 15.096 -1.260 1.00 0.00 H new ATOM 0 HH TYR A 8 0.909 16.722 0.258 1.00 0.00 H new ATOM 154 N GLU A 9 6.489 10.726 -0.526 1.00 0.00 N ATOM 155 CA GLU A 9 7.773 11.016 0.099 1.00 0.00 C ATOM 156 C GLU A 9 8.533 9.704 0.321 1.00 0.00 C ATOM 157 O GLU A 9 7.932 8.628 0.283 1.00 0.00 O ATOM 158 CB GLU A 9 7.556 11.753 1.444 1.00 0.00 C ATOM 159 CG GLU A 9 8.787 12.469 1.986 1.00 0.00 C ATOM 160 CD GLU A 9 8.531 13.155 3.304 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.115 14.326 3.313 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.752 12.545 4.363 1.00 0.00 O ATOM 0 H GLU A 9 6.223 9.742 -0.496 1.00 0.00 H new ATOM 0 HA GLU A 9 8.360 11.663 -0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.755 12.482 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.216 11.031 2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.596 11.749 2.108 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.123 13.206 1.257 1.00 0.00 H new ATOM 169 N ILE A 10 9.827 9.799 0.540 1.00 0.00 N ATOM 170 CA ILE A 10 10.688 8.646 0.779 1.00 0.00 C ATOM 171 C ILE A 10 11.434 8.850 2.104 1.00 0.00 C ATOM 172 O ILE A 10 11.802 9.981 2.435 1.00 0.00 O ATOM 173 CB ILE A 10 11.739 8.487 -0.378 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.057 8.218 -1.734 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.781 7.407 -0.072 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.358 6.877 -1.834 1.00 0.00 C ATOM 0 H ILE A 10 10.324 10.690 0.559 1.00 0.00 H new ATOM 0 HA ILE A 10 10.071 7.748 0.819 1.00 0.00 H new ATOM 0 HB ILE A 10 12.266 9.439 -0.447 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.329 9.007 -1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.807 8.281 -2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.485 7.335 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.319 7.668 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.282 6.448 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.907 6.774 -2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.082 6.077 -1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.581 6.814 -1.072 1.00 0.00 H new ATOM 188 N GLN A 11 11.581 7.791 2.876 1.00 0.00 N ATOM 189 CA GLN A 11 12.364 7.807 4.108 1.00 0.00 C ATOM 190 C GLN A 11 13.342 6.658 4.061 1.00 0.00 C ATOM 191 O GLN A 11 13.098 5.607 4.662 1.00 0.00 O ATOM 192 CB GLN A 11 11.508 7.647 5.381 1.00 0.00 C ATOM 193 CG GLN A 11 10.701 8.848 5.805 1.00 0.00 C ATOM 194 CD GLN A 11 9.330 8.853 5.202 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.165 9.580 4.145 1.00 0.00 O flip ATOM 196 NE2 GLN A 11 8.417 8.214 5.718 1.00 0.00 N flip ATOM 0 H GLN A 11 11.159 6.886 2.669 1.00 0.00 H new ATOM 0 HA GLN A 11 12.856 8.778 4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.823 6.813 5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 11 12.168 7.372 6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.618 8.862 6.892 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.227 9.757 5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.594 7.654 6.552 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.481 8.243 5.313 1.00 0.00 H new ATOM 205 N GLY A 12 14.401 6.821 3.308 1.00 0.00 N ATOM 206 CA GLY A 12 15.395 5.779 3.188 1.00 0.00 C ATOM 207 C GLY A 12 14.852 4.562 2.470 1.00 0.00 C ATOM 208 O GLY A 12 14.739 4.550 1.246 1.00 0.00 O ATOM 0 H GLY A 12 14.599 7.664 2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.260 6.163 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.741 5.491 4.181 1.00 0.00 H new ATOM 212 N MET A 13 14.495 3.550 3.227 1.00 0.00 N ATOM 213 CA MET A 13 13.943 2.332 2.668 1.00 0.00 C ATOM 214 C MET A 13 12.443 2.253 2.917 1.00 0.00 C ATOM 215 O MET A 13 11.831 1.183 2.801 1.00 0.00 O ATOM 216 CB MET A 13 14.644 1.080 3.204 1.00 0.00 C ATOM 217 CG MET A 13 16.037 0.860 2.635 1.00 0.00 C ATOM 218 SD MET A 13 16.470 -0.889 2.491 1.00 0.00 S ATOM 219 CE MET A 13 15.396 -1.396 1.140 1.00 0.00 C ATOM 0 H MET A 13 14.578 3.545 4.244 1.00 0.00 H new ATOM 0 HA MET A 13 14.118 2.367 1.593 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.713 1.151 4.289 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.029 0.208 2.980 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.100 1.327 1.652 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.767 1.359 3.272 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.787 -2.306 0.686 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.393 -1.584 1.523 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.356 -0.605 0.391 1.00 0.00 H new ATOM 229 N LYS A 14 11.853 3.368 3.273 1.00 0.00 N ATOM 230 CA LYS A 14 10.414 3.461 3.415 1.00 0.00 C ATOM 231 C LYS A 14 9.897 4.470 2.426 1.00 0.00 C ATOM 232 O LYS A 14 10.638 5.361 1.991 1.00 0.00 O ATOM 233 CB LYS A 14 9.995 3.904 4.808 1.00 0.00 C ATOM 234 CG LYS A 14 10.431 2.998 5.932 1.00 0.00 C ATOM 235 CD LYS A 14 9.822 3.455 7.243 1.00 0.00 C ATOM 236 CE LYS A 14 10.365 2.660 8.402 1.00 0.00 C ATOM 237 NZ LYS A 14 9.865 3.152 9.699 1.00 0.00 N ATOM 0 H LYS A 14 12.351 4.235 3.473 1.00 0.00 H new ATOM 0 HA LYS A 14 10.001 2.468 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.397 4.901 4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.909 3.989 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.128 1.973 5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.518 2.999 6.008 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.032 4.514 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.738 3.347 7.201 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.089 1.612 8.282 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.454 2.706 8.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.265 2.575 10.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.150 4.144 9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.827 3.084 9.719 1.00 0.00 H new ATOM 251 N ALA A 15 8.666 4.343 2.075 1.00 0.00 N ATOM 252 CA ALA A 15 8.032 5.249 1.165 1.00 0.00 C ATOM 253 C ALA A 15 6.660 5.606 1.677 1.00 0.00 C ATOM 254 O ALA A 15 5.989 4.779 2.282 1.00 0.00 O ATOM 255 CB ALA A 15 7.931 4.629 -0.219 1.00 0.00 C ATOM 0 H ALA A 15 8.057 3.598 2.413 1.00 0.00 H new ATOM 0 HA ALA A 15 8.634 6.155 1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.447 5.331 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.930 4.398 -0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.343 3.713 -0.165 1.00 0.00 H new ATOM 261 N VAL A 16 6.272 6.824 1.459 1.00 0.00 N ATOM 262 CA VAL A 16 4.959 7.296 1.834 1.00 0.00 C ATOM 263 C VAL A 16 4.100 7.254 0.607 1.00 0.00 C ATOM 264 O VAL A 16 4.445 7.863 -0.406 1.00 0.00 O ATOM 265 CB VAL A 16 4.982 8.766 2.350 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.585 9.243 2.729 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.906 8.909 3.528 1.00 0.00 C ATOM 0 H VAL A 16 6.856 7.531 1.013 1.00 0.00 H new ATOM 0 HA VAL A 16 4.582 6.663 2.637 1.00 0.00 H new ATOM 0 HB VAL A 16 5.351 9.389 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.636 10.272 3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.934 9.193 1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.184 8.606 3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.904 9.944 3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.568 8.260 4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.917 8.626 3.234 1.00 0.00 H new ATOM 277 N VAL A 17 3.030 6.538 0.666 1.00 0.00 N ATOM 278 CA VAL A 17 2.134 6.473 -0.441 1.00 0.00 C ATOM 279 C VAL A 17 0.812 7.097 -0.100 1.00 0.00 C ATOM 280 O VAL A 17 0.227 6.815 0.942 1.00 0.00 O ATOM 281 CB VAL A 17 1.910 5.035 -0.982 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.140 4.532 -1.694 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.486 4.067 0.117 1.00 0.00 C ATOM 0 H VAL A 17 2.751 5.984 1.476 1.00 0.00 H new ATOM 0 HA VAL A 17 2.616 7.039 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 17 1.091 5.086 -1.699 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.959 3.523 -2.064 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.370 5.190 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.982 4.519 -1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.341 3.074 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.261 4.024 0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.553 4.410 0.564 1.00 0.00 H new ATOM 293 N LEU A 18 0.392 7.981 -0.934 1.00 0.00 N ATOM 294 CA LEU A 18 -0.908 8.550 -0.845 1.00 0.00 C ATOM 295 C LEU A 18 -1.798 7.669 -1.689 1.00 0.00 C ATOM 296 O LEU A 18 -1.722 7.699 -2.919 1.00 0.00 O ATOM 297 CB LEU A 18 -0.885 9.993 -1.365 1.00 0.00 C ATOM 298 CG LEU A 18 -2.235 10.710 -1.499 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.873 10.911 -0.142 1.00 0.00 C ATOM 300 CD2 LEU A 18 -2.056 12.044 -2.196 1.00 0.00 C ATOM 0 H LEU A 18 0.950 8.336 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.271 8.596 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.254 10.582 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.404 9.992 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.895 10.085 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.829 11.421 -0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.035 9.942 0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.215 11.515 0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.022 12.541 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.378 12.669 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.640 11.882 -3.190 1.00 0.00 H new ATOM 312 N THR A 19 -2.565 6.840 -1.038 1.00 0.00 N ATOM 313 CA THR A 19 -3.376 5.847 -1.701 1.00 0.00 C ATOM 314 C THR A 19 -4.508 6.475 -2.499 1.00 0.00 C ATOM 315 O THR A 19 -4.761 7.687 -2.401 1.00 0.00 O ATOM 316 CB THR A 19 -3.959 4.858 -0.674 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.714 5.566 0.331 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.853 4.070 -0.004 1.00 0.00 C ATOM 0 H THR A 19 -2.648 6.831 -0.021 1.00 0.00 H new ATOM 0 HA THR A 19 -2.727 5.316 -2.397 1.00 0.00 H new ATOM 0 HB THR A 19 -4.617 4.170 -1.205 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.210 4.924 0.881 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.286 3.377 0.718 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.298 3.510 -0.757 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.178 4.755 0.510 1.00 0.00 H new ATOM 326 N SER A 20 -5.210 5.656 -3.260 1.00 0.00 N ATOM 327 CA SER A 20 -6.364 6.100 -4.025 1.00 0.00 C ATOM 328 C SER A 20 -7.476 6.580 -3.089 1.00 0.00 C ATOM 329 O SER A 20 -8.349 7.354 -3.470 1.00 0.00 O ATOM 330 CB SER A 20 -6.849 4.958 -4.911 1.00 0.00 C ATOM 331 OG SER A 20 -6.825 3.712 -4.200 1.00 0.00 O ATOM 0 H SER A 20 -4.998 4.664 -3.366 1.00 0.00 H new ATOM 0 HA SER A 20 -6.079 6.941 -4.657 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.862 5.165 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.219 4.887 -5.798 1.00 0.00 H new ATOM 0 HG SER A 20 -6.943 3.880 -3.242 1.00 0.00 H new ATOM 337 N GLU A 21 -7.400 6.124 -1.852 1.00 0.00 N ATOM 338 CA GLU A 21 -8.336 6.486 -0.816 1.00 0.00 C ATOM 339 C GLU A 21 -7.951 7.815 -0.199 1.00 0.00 C ATOM 340 O GLU A 21 -8.691 8.370 0.609 1.00 0.00 O ATOM 341 CB GLU A 21 -8.364 5.425 0.276 1.00 0.00 C ATOM 342 CG GLU A 21 -8.519 4.017 -0.241 1.00 0.00 C ATOM 343 CD GLU A 21 -7.193 3.332 -0.437 1.00 0.00 C ATOM 344 OE1 GLU A 21 -6.715 2.669 0.501 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.599 3.461 -1.529 1.00 0.00 O ATOM 0 H GLU A 21 -6.672 5.481 -1.539 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.324 6.565 -1.270 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.442 5.489 0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.185 5.643 0.959 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.124 3.440 0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.059 4.037 -1.188 1.00 0.00 H new ATOM 352 N GLY A 22 -6.782 8.313 -0.561 1.00 0.00 N ATOM 353 CA GLY A 22 -6.318 9.566 -0.037 1.00 0.00 C ATOM 354 C GLY A 22 -5.730 9.422 1.341 1.00 0.00 C ATOM 355 O GLY A 22 -5.770 10.352 2.134 1.00 0.00 O ATOM 0 H GLY A 22 -6.143 7.862 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.568 9.984 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.146 10.274 -0.005 1.00 0.00 H new ATOM 359 N GLU A 23 -5.186 8.268 1.631 1.00 0.00 N ATOM 360 CA GLU A 23 -4.589 8.011 2.916 1.00 0.00 C ATOM 361 C GLU A 23 -3.096 7.857 2.739 1.00 0.00 C ATOM 362 O GLU A 23 -2.646 7.373 1.699 1.00 0.00 O ATOM 363 CB GLU A 23 -5.185 6.744 3.531 1.00 0.00 C ATOM 364 CG GLU A 23 -6.650 6.875 3.920 1.00 0.00 C ATOM 365 CD GLU A 23 -6.874 7.929 4.984 1.00 0.00 C ATOM 366 OE1 GLU A 23 -6.399 7.747 6.130 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.522 8.964 4.698 1.00 0.00 O ATOM 0 H GLU A 23 -5.144 7.481 0.984 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.792 8.844 3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.080 5.924 2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.607 6.475 4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.237 7.125 3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.014 5.914 4.283 1.00 0.00 H new ATOM 374 N PHE A 24 -2.332 8.285 3.712 1.00 0.00 N ATOM 375 CA PHE A 24 -0.896 8.170 3.628 1.00 0.00 C ATOM 376 C PHE A 24 -0.444 6.933 4.353 1.00 0.00 C ATOM 377 O PHE A 24 -0.555 6.821 5.591 1.00 0.00 O ATOM 378 CB PHE A 24 -0.176 9.398 4.193 1.00 0.00 C ATOM 379 CG PHE A 24 -0.519 10.689 3.525 1.00 0.00 C ATOM 380 CD1 PHE A 24 -1.605 11.434 3.943 1.00 0.00 C ATOM 381 CD2 PHE A 24 0.250 11.162 2.485 1.00 0.00 C ATOM 382 CE1 PHE A 24 -1.919 12.626 3.335 1.00 0.00 C ATOM 383 CE2 PHE A 24 -0.059 12.354 1.871 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.144 13.088 2.294 1.00 0.00 C ATOM 0 H PHE A 24 -2.678 8.715 4.570 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.635 8.102 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.409 9.482 5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.899 9.239 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.215 11.075 4.758 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.103 10.592 2.148 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.770 13.198 3.672 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.551 12.714 1.056 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.387 14.023 1.811 1.00 0.00 H new ATOM 394 N LEU A 25 0.045 6.014 3.606 1.00 0.00 N ATOM 395 CA LEU A 25 0.525 4.776 4.130 1.00 0.00 C ATOM 396 C LEU A 25 2.019 4.732 3.984 1.00 0.00 C ATOM 397 O LEU A 25 2.568 5.281 3.034 1.00 0.00 O ATOM 398 CB LEU A 25 -0.105 3.601 3.382 1.00 0.00 C ATOM 399 CG LEU A 25 -1.362 2.963 3.995 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.470 3.985 4.202 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.846 1.845 3.102 1.00 0.00 C ATOM 0 H LEU A 25 0.128 6.096 2.593 1.00 0.00 H new ATOM 0 HA LEU A 25 0.253 4.699 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.355 3.938 2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.651 2.823 3.279 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.097 2.565 4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.341 3.494 4.637 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.121 4.769 4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.743 4.425 3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.737 1.392 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.085 2.244 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.065 1.090 3.008 1.00 0.00 H new ATOM 413 N ILE A 26 2.673 4.115 4.908 1.00 0.00 N ATOM 414 CA ILE A 26 4.106 3.985 4.842 1.00 0.00 C ATOM 415 C ILE A 26 4.392 2.580 4.413 1.00 0.00 C ATOM 416 O ILE A 26 3.937 1.644 5.056 1.00 0.00 O ATOM 417 CB ILE A 26 4.781 4.252 6.214 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.232 5.541 6.859 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.300 4.322 6.065 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.517 6.807 6.079 1.00 0.00 C ATOM 0 H ILE A 26 2.243 3.686 5.728 1.00 0.00 H new ATOM 0 HA ILE A 26 4.507 4.720 4.144 1.00 0.00 H new ATOM 0 HB ILE A 26 4.542 3.419 6.875 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.154 5.440 6.981 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.657 5.642 7.858 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.753 4.510 7.039 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.671 3.377 5.669 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.562 5.130 5.381 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.095 7.662 6.607 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.594 6.938 5.979 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.067 6.733 5.089 1.00 0.00 H new ATOM 432 N ILE A 27 5.079 2.422 3.329 1.00 0.00 N ATOM 433 CA ILE A 27 5.357 1.113 2.790 1.00 0.00 C ATOM 434 C ILE A 27 6.850 0.898 2.644 1.00 0.00 C ATOM 435 O ILE A 27 7.644 1.831 2.811 1.00 0.00 O ATOM 436 CB ILE A 27 4.693 0.900 1.397 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.263 1.889 0.371 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.180 1.041 1.489 1.00 0.00 C ATOM 439 CD1 ILE A 27 5.004 1.505 -1.065 1.00 0.00 C ATOM 0 H ILE A 27 5.468 3.192 2.785 1.00 0.00 H new ATOM 0 HA ILE A 27 4.939 0.395 3.495 1.00 0.00 H new ATOM 0 HB ILE A 27 4.921 -0.113 1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.835 2.874 0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.339 1.975 0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.740 0.888 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.787 0.297 2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.929 2.039 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.438 2.255 -1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.457 0.535 -1.270 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.929 1.448 -1.238 1.00 0.00 H new ATOM 451 N ARG A 28 7.214 -0.331 2.384 1.00 0.00 N ATOM 452 CA ARG A 28 8.580 -0.705 2.078 1.00 0.00 C ATOM 453 C ARG A 28 8.962 -0.113 0.732 1.00 0.00 C ATOM 454 O ARG A 28 8.254 -0.312 -0.264 1.00 0.00 O ATOM 455 CB ARG A 28 8.718 -2.234 2.014 1.00 0.00 C ATOM 456 CG ARG A 28 8.399 -2.953 3.310 1.00 0.00 C ATOM 457 CD ARG A 28 8.789 -4.420 3.251 1.00 0.00 C ATOM 458 NE ARG A 28 8.094 -5.143 2.177 1.00 0.00 N ATOM 459 CZ ARG A 28 8.398 -6.379 1.756 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.412 -7.047 2.298 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.682 -6.936 0.800 1.00 0.00 N ATOM 0 H ARG A 28 6.563 -1.116 2.378 1.00 0.00 H new ATOM 0 HA ARG A 28 9.237 -0.326 2.861 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.059 -2.612 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.738 -2.481 1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.925 -2.470 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.333 -2.868 3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.866 -4.501 3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.563 -4.892 4.207 1.00 0.00 H new ATOM 0 HE ARG A 28 7.319 -4.667 1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.966 -6.619 3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.636 -7.987 1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.902 -6.427 0.385 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.908 -7.876 0.475 1.00 0.00 H new ATOM 475 N ARG A 29 10.039 0.623 0.694 1.00 0.00 N ATOM 476 CA ARG A 29 10.473 1.217 -0.536 1.00 0.00 C ATOM 477 C ARG A 29 11.309 0.235 -1.322 1.00 0.00 C ATOM 478 O ARG A 29 12.258 -0.352 -0.792 1.00 0.00 O ATOM 479 CB ARG A 29 11.290 2.497 -0.309 1.00 0.00 C ATOM 480 CG ARG A 29 11.554 3.248 -1.598 1.00 0.00 C ATOM 481 CD ARG A 29 12.882 3.981 -1.626 1.00 0.00 C ATOM 482 NE ARG A 29 13.031 4.698 -2.911 1.00 0.00 N ATOM 483 CZ ARG A 29 14.149 5.268 -3.393 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.275 5.269 -2.698 1.00 0.00 N ATOM 485 NH2 ARG A 29 14.117 5.836 -4.586 1.00 0.00 N ATOM 0 H ARG A 29 10.630 0.824 1.501 1.00 0.00 H new ATOM 0 HA ARG A 29 9.575 1.482 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.757 3.147 0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.240 2.240 0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.522 2.544 -2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.751 3.967 -1.758 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.936 4.687 -0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.701 3.274 -1.497 1.00 0.00 H new ATOM 0 HE ARG A 29 12.197 4.767 -3.494 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.306 4.831 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.112 5.707 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.252 5.838 -5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.957 6.273 -4.966 1.00 0.00 H new ATOM 499 N ARG A 30 10.934 0.029 -2.550 1.00 0.00 N ATOM 500 CA ARG A 30 11.723 -0.748 -3.460 1.00 0.00 C ATOM 501 C ARG A 30 12.588 0.220 -4.248 1.00 0.00 C ATOM 502 O ARG A 30 12.328 1.437 -4.236 1.00 0.00 O ATOM 503 CB ARG A 30 10.834 -1.576 -4.390 1.00 0.00 C ATOM 504 CG ARG A 30 10.101 -2.696 -3.684 1.00 0.00 C ATOM 505 CD ARG A 30 9.095 -3.387 -4.590 1.00 0.00 C ATOM 506 NE ARG A 30 8.594 -4.606 -3.955 1.00 0.00 N ATOM 507 CZ ARG A 30 7.424 -4.732 -3.323 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.446 -3.838 -3.505 1.00 0.00 N ATOM 509 NH2 ARG A 30 7.208 -5.794 -2.559 1.00 0.00 N ATOM 0 H ARG A 30 10.070 0.396 -2.950 1.00 0.00 H new ATOM 0 HA ARG A 30 12.346 -1.456 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.106 -0.918 -4.865 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.448 -1.999 -5.185 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.823 -3.428 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.586 -2.296 -2.811 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.266 -2.713 -4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.562 -3.631 -5.544 1.00 0.00 H new ATOM 0 HE ARG A 30 9.190 -5.432 -3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.588 -3.047 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.558 -3.947 -3.016 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.932 -6.505 -2.458 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.318 -5.899 -2.072 1.00 0.00 H new ATOM 523 N LYS A 31 13.574 -0.286 -4.930 1.00 0.00 N ATOM 524 CA LYS A 31 14.542 0.548 -5.646 1.00 0.00 C ATOM 525 C LYS A 31 13.922 1.335 -6.803 1.00 0.00 C ATOM 526 O LYS A 31 14.453 2.361 -7.215 1.00 0.00 O ATOM 527 CB LYS A 31 15.709 -0.303 -6.139 1.00 0.00 C ATOM 528 CG LYS A 31 16.572 -0.840 -5.015 1.00 0.00 C ATOM 529 CD LYS A 31 17.594 -1.841 -5.513 1.00 0.00 C ATOM 530 CE LYS A 31 18.353 -2.446 -4.349 1.00 0.00 C ATOM 531 NZ LYS A 31 19.365 -3.425 -4.783 1.00 0.00 N ATOM 0 H LYS A 31 13.745 -1.288 -5.016 1.00 0.00 H new ATOM 0 HA LYS A 31 14.906 1.288 -4.933 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.321 -1.139 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.327 0.293 -6.810 1.00 0.00 H new ATOM 0 HG2 LYS A 31 17.084 -0.012 -4.524 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.938 -1.312 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 31 17.095 -2.628 -6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 31 18.290 -1.351 -6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 31 18.840 -1.651 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 31 17.649 -2.931 -3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 19.856 -3.809 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 18.900 -4.199 -5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 20.054 -2.958 -5.406 1.00 0.00 H new ATOM 545 N ASP A 32 12.800 0.873 -7.311 1.00 0.00 N ATOM 546 CA ASP A 32 12.143 1.546 -8.439 1.00 0.00 C ATOM 547 C ASP A 32 11.118 2.568 -7.973 1.00 0.00 C ATOM 548 O ASP A 32 10.421 3.171 -8.796 1.00 0.00 O ATOM 549 CB ASP A 32 11.475 0.545 -9.399 1.00 0.00 C ATOM 550 CG ASP A 32 12.458 -0.246 -10.230 1.00 0.00 C ATOM 551 OD1 ASP A 32 12.995 0.281 -11.240 1.00 0.00 O ATOM 552 OD2 ASP A 32 12.702 -1.424 -9.907 1.00 0.00 O ATOM 0 H ASP A 32 12.317 0.041 -6.972 1.00 0.00 H new ATOM 0 HA ASP A 32 12.933 2.068 -8.978 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.862 -0.146 -8.821 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.803 1.086 -10.065 1.00 0.00 H new ATOM 557 N MET A 33 11.020 2.764 -6.668 1.00 0.00 N ATOM 558 CA MET A 33 10.080 3.728 -6.104 1.00 0.00 C ATOM 559 C MET A 33 10.598 5.139 -6.285 1.00 0.00 C ATOM 560 O MET A 33 11.555 5.548 -5.618 1.00 0.00 O ATOM 561 CB MET A 33 9.860 3.483 -4.612 1.00 0.00 C ATOM 562 CG MET A 33 8.591 2.741 -4.248 1.00 0.00 C ATOM 563 SD MET A 33 8.650 0.996 -4.660 1.00 0.00 S ATOM 564 CE MET A 33 7.108 0.434 -3.947 1.00 0.00 C ATOM 0 H MET A 33 11.580 2.268 -5.975 1.00 0.00 H new ATOM 0 HA MET A 33 9.135 3.603 -6.632 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.711 2.922 -4.226 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.855 4.446 -4.101 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.408 2.849 -3.179 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.748 3.201 -4.764 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.314 -0.286 -3.156 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.568 1.285 -3.532 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.501 -0.039 -4.719 1.00 0.00 H new ATOM 574 N LYS A 34 9.986 5.865 -7.176 1.00 0.00 N ATOM 575 CA LYS A 34 10.339 7.221 -7.440 1.00 0.00 C ATOM 576 C LYS A 34 9.189 8.110 -7.013 1.00 0.00 C ATOM 577 O LYS A 34 8.024 7.719 -7.133 1.00 0.00 O ATOM 578 CB LYS A 34 10.631 7.368 -8.923 1.00 0.00 C ATOM 579 CG LYS A 34 11.841 6.563 -9.374 1.00 0.00 C ATOM 580 CD LYS A 34 11.771 6.174 -10.842 1.00 0.00 C ATOM 581 CE LYS A 34 11.915 7.369 -11.756 1.00 0.00 C ATOM 582 NZ LYS A 34 11.911 6.968 -13.169 1.00 0.00 N ATOM 0 H LYS A 34 9.214 5.520 -7.747 1.00 0.00 H new ATOM 0 HA LYS A 34 11.229 7.513 -6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.758 7.051 -9.493 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.796 8.421 -9.152 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.746 7.145 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.920 5.661 -8.767 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.558 5.453 -11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.820 5.679 -11.040 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.100 8.069 -11.573 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.843 7.893 -11.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.011 7.811 -13.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.704 6.319 -13.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.015 6.489 -13.391 1.00 0.00 H new ATOM 596 N VAL A 35 9.505 9.281 -6.528 1.00 0.00 N ATOM 597 CA VAL A 35 8.518 10.202 -5.977 1.00 0.00 C ATOM 598 C VAL A 35 7.633 10.784 -7.076 1.00 0.00 C ATOM 599 O VAL A 35 8.120 11.141 -8.164 1.00 0.00 O ATOM 600 CB VAL A 35 9.196 11.363 -5.180 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.186 12.103 -4.309 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.344 10.838 -4.328 1.00 0.00 C ATOM 0 H VAL A 35 10.461 9.636 -6.499 1.00 0.00 H new ATOM 0 HA VAL A 35 7.898 9.627 -5.290 1.00 0.00 H new ATOM 0 HB VAL A 35 9.597 12.069 -5.907 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.690 12.904 -3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.404 12.527 -4.939 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.742 11.408 -3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.800 11.664 -3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.964 10.102 -3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.091 10.372 -4.971 1.00 0.00 H new ATOM 612 N GLY A 36 6.340 10.835 -6.808 1.00 0.00 N ATOM 613 CA GLY A 36 5.406 11.421 -7.732 1.00 0.00 C ATOM 614 C GLY A 36 4.599 10.394 -8.491 1.00 0.00 C ATOM 615 O GLY A 36 3.501 10.688 -8.967 1.00 0.00 O ATOM 0 H GLY A 36 5.919 10.474 -5.952 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.727 12.077 -7.186 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.949 12.044 -8.442 1.00 0.00 H new ATOM 619 N GLN A 37 5.131 9.206 -8.623 1.00 0.00 N ATOM 620 CA GLN A 37 4.461 8.167 -9.378 1.00 0.00 C ATOM 621 C GLN A 37 3.615 7.269 -8.478 1.00 0.00 C ATOM 622 O GLN A 37 3.874 7.161 -7.271 1.00 0.00 O ATOM 623 CB GLN A 37 5.477 7.352 -10.194 1.00 0.00 C ATOM 624 CG GLN A 37 6.250 6.308 -9.411 1.00 0.00 C ATOM 625 CD GLN A 37 7.524 5.917 -10.111 1.00 0.00 C ATOM 626 OE1 GLN A 37 8.138 6.725 -10.804 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.931 4.695 -9.957 1.00 0.00 N ATOM 0 H GLN A 37 6.026 8.930 -8.219 1.00 0.00 H new ATOM 0 HA GLN A 37 3.776 8.649 -10.075 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.949 6.855 -11.008 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.188 8.041 -10.650 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.484 6.696 -8.420 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.627 5.425 -9.269 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.398 4.049 -9.375 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.784 4.380 -10.418 1.00 0.00 H new ATOM 636 N GLN A 38 2.604 6.655 -9.056 1.00 0.00 N ATOM 637 CA GLN A 38 1.781 5.704 -8.346 1.00 0.00 C ATOM 638 C GLN A 38 2.420 4.335 -8.446 1.00 0.00 C ATOM 639 O GLN A 38 2.843 3.916 -9.531 1.00 0.00 O ATOM 640 CB GLN A 38 0.361 5.677 -8.914 1.00 0.00 C ATOM 641 CG GLN A 38 -0.576 4.736 -8.175 1.00 0.00 C ATOM 642 CD GLN A 38 -1.942 4.676 -8.793 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.191 3.883 -9.694 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.836 5.487 -8.311 1.00 0.00 N ATOM 0 H GLN A 38 2.332 6.802 -10.028 1.00 0.00 H new ATOM 0 HA GLN A 38 1.709 6.001 -7.300 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.052 6.685 -8.883 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.404 5.383 -9.963 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.143 3.736 -8.162 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.665 5.059 -7.138 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.588 6.132 -7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.786 5.478 -8.683 1.00 0.00 H new ATOM 653 N VAL A 39 2.513 3.659 -7.344 1.00 0.00 N ATOM 654 CA VAL A 39 3.134 2.366 -7.303 1.00 0.00 C ATOM 655 C VAL A 39 2.132 1.321 -6.878 1.00 0.00 C ATOM 656 O VAL A 39 1.156 1.623 -6.162 1.00 0.00 O ATOM 657 CB VAL A 39 4.364 2.330 -6.353 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.475 3.223 -6.880 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.977 2.738 -4.937 1.00 0.00 C ATOM 0 H VAL A 39 2.161 3.986 -6.444 1.00 0.00 H new ATOM 0 HA VAL A 39 3.490 2.150 -8.310 1.00 0.00 H new ATOM 0 HB VAL A 39 4.731 1.304 -6.320 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.327 3.184 -6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.782 2.878 -7.867 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.114 4.249 -6.951 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.857 2.703 -4.295 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.575 3.751 -4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.222 2.052 -4.554 1.00 0.00 H new ATOM 669 N SER A 40 2.343 0.128 -7.331 1.00 0.00 N ATOM 670 CA SER A 40 1.512 -0.973 -6.990 1.00 0.00 C ATOM 671 C SER A 40 2.215 -1.757 -5.896 1.00 0.00 C ATOM 672 O SER A 40 3.299 -2.315 -6.118 1.00 0.00 O ATOM 673 CB SER A 40 1.345 -1.828 -8.240 1.00 0.00 C ATOM 674 OG SER A 40 2.600 -1.916 -8.934 1.00 0.00 O ATOM 0 H SER A 40 3.111 -0.109 -7.959 1.00 0.00 H new ATOM 0 HA SER A 40 0.531 -0.657 -6.635 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.998 -2.825 -7.968 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.587 -1.393 -8.892 1.00 0.00 H new ATOM 0 HG SER A 40 3.320 -2.079 -8.289 1.00 0.00 H new ATOM 680 N PHE A 41 1.635 -1.803 -4.747 1.00 0.00 N ATOM 681 CA PHE A 41 2.251 -2.479 -3.640 1.00 0.00 C ATOM 682 C PHE A 41 1.276 -3.425 -3.040 1.00 0.00 C ATOM 683 O PHE A 41 0.128 -3.461 -3.453 1.00 0.00 O ATOM 684 CB PHE A 41 2.773 -1.480 -2.583 1.00 0.00 C ATOM 685 CG PHE A 41 1.731 -0.529 -2.035 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.401 0.628 -2.716 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.091 -0.797 -0.841 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.457 1.494 -2.218 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.145 0.067 -0.337 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.173 1.213 -1.027 1.00 0.00 C ATOM 0 H PHE A 41 0.730 -1.380 -4.541 1.00 0.00 H new ATOM 0 HA PHE A 41 3.115 -3.034 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.202 -2.042 -1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.581 -0.896 -3.024 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.891 0.854 -3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.336 -1.696 -0.295 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.210 2.394 -2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.346 -0.155 0.599 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.916 1.892 -0.635 1.00 0.00 H new ATOM 700 N GLU A 42 1.718 -4.190 -2.116 1.00 0.00 N ATOM 701 CA GLU A 42 0.872 -5.124 -1.442 1.00 0.00 C ATOM 702 C GLU A 42 0.576 -4.668 -0.045 1.00 0.00 C ATOM 703 O GLU A 42 1.211 -3.755 0.476 1.00 0.00 O ATOM 704 CB GLU A 42 1.531 -6.465 -1.359 1.00 0.00 C ATOM 705 CG GLU A 42 1.283 -7.358 -2.528 1.00 0.00 C ATOM 706 CD GLU A 42 0.271 -8.385 -2.154 1.00 0.00 C ATOM 707 OE1 GLU A 42 -0.323 -8.276 -1.052 1.00 0.00 O ATOM 708 OE2 GLU A 42 0.053 -9.339 -2.907 1.00 0.00 O ATOM 0 H GLU A 42 2.686 -4.193 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.053 -5.192 -2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.606 -6.320 -1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.186 -6.968 -0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.929 -6.774 -3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.211 -7.840 -2.836 1.00 0.00 H new ATOM 715 N ASN A 43 -0.339 -5.360 0.582 1.00 0.00 N ATOM 716 CA ASN A 43 -0.707 -5.094 1.972 1.00 0.00 C ATOM 717 C ASN A 43 0.416 -5.565 2.868 1.00 0.00 C ATOM 718 O ASN A 43 0.647 -5.038 3.959 1.00 0.00 O ATOM 719 CB ASN A 43 -2.036 -5.775 2.340 1.00 0.00 C ATOM 720 CG ASN A 43 -3.240 -4.845 2.238 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.772 -4.382 3.249 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.669 -4.554 1.034 1.00 0.00 N ATOM 0 H ASN A 43 -0.858 -6.127 0.154 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.856 -4.023 2.108 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.191 -6.632 1.684 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.969 -6.161 3.357 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.465 -3.928 0.914 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.207 -4.954 0.217 1.00 0.00 H new ATOM 729 N GLU A 44 1.165 -6.521 2.348 1.00 0.00 N ATOM 730 CA GLU A 44 2.336 -7.062 3.003 1.00 0.00 C ATOM 731 C GLU A 44 3.505 -6.071 2.915 1.00 0.00 C ATOM 732 O GLU A 44 4.511 -6.217 3.602 1.00 0.00 O ATOM 733 CB GLU A 44 2.754 -8.358 2.328 1.00 0.00 C ATOM 734 CG GLU A 44 1.716 -9.459 2.353 1.00 0.00 C ATOM 735 CD GLU A 44 2.145 -10.645 1.531 1.00 0.00 C ATOM 736 OE1 GLU A 44 1.355 -11.128 0.697 1.00 0.00 O ATOM 737 OE2 GLU A 44 3.294 -11.096 1.671 1.00 0.00 O ATOM 0 H GLU A 44 0.971 -6.949 1.443 1.00 0.00 H new ATOM 0 HA GLU A 44 2.087 -7.245 4.048 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.008 -8.143 1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.661 -8.724 2.809 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.543 -9.773 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.769 -9.076 1.973 1.00 0.00 H new ATOM 744 N ASP A 45 3.369 -5.061 2.073 1.00 0.00 N ATOM 745 CA ASP A 45 4.446 -4.098 1.876 1.00 0.00 C ATOM 746 C ASP A 45 4.271 -2.910 2.779 1.00 0.00 C ATOM 747 O ASP A 45 5.198 -2.129 2.963 1.00 0.00 O ATOM 748 CB ASP A 45 4.531 -3.597 0.424 1.00 0.00 C ATOM 749 CG ASP A 45 4.886 -4.659 -0.585 1.00 0.00 C ATOM 750 OD1 ASP A 45 5.663 -5.580 -0.271 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.407 -4.585 -1.734 1.00 0.00 O ATOM 0 H ASP A 45 2.532 -4.885 1.518 1.00 0.00 H new ATOM 0 HA ASP A 45 5.370 -4.625 2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.572 -3.158 0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.273 -2.801 0.371 1.00 0.00 H new ATOM 756 N ILE A 46 3.094 -2.770 3.351 1.00 0.00 N ATOM 757 CA ILE A 46 2.790 -1.643 4.175 1.00 0.00 C ATOM 758 C ILE A 46 3.395 -1.825 5.553 1.00 0.00 C ATOM 759 O ILE A 46 3.200 -2.856 6.200 1.00 0.00 O ATOM 760 CB ILE A 46 1.262 -1.407 4.322 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.532 -1.609 2.988 1.00 0.00 C ATOM 762 CG2 ILE A 46 1.010 0.002 4.830 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.979 -1.683 3.121 1.00 0.00 C ATOM 0 H ILE A 46 2.330 -3.438 3.252 1.00 0.00 H new ATOM 0 HA ILE A 46 3.219 -0.770 3.683 1.00 0.00 H new ATOM 0 HB ILE A 46 0.875 -2.136 5.034 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.789 -0.790 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.892 -2.527 2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.063 0.165 4.932 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.491 0.131 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.421 0.723 4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.424 -1.826 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.247 -2.520 3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.352 -0.756 3.556 1.00 0.00 H new ATOM 775 N TYR A 47 4.133 -0.844 5.965 1.00 0.00 N ATOM 776 CA TYR A 47 4.725 -0.788 7.277 1.00 0.00 C ATOM 777 C TYR A 47 3.709 -0.200 8.228 1.00 0.00 C ATOM 778 O TYR A 47 3.597 -0.606 9.379 1.00 0.00 O ATOM 779 CB TYR A 47 5.939 0.150 7.258 1.00 0.00 C ATOM 780 CG TYR A 47 7.269 -0.482 6.947 1.00 0.00 C ATOM 781 CD1 TYR A 47 8.071 0.036 5.947 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.738 -1.573 7.666 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.298 -0.512 5.664 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.970 -2.131 7.385 1.00 0.00 C ATOM 785 CZ TYR A 47 9.744 -1.594 6.383 1.00 0.00 C ATOM 786 OH TYR A 47 10.974 -2.137 6.094 1.00 0.00 O ATOM 0 H TYR A 47 4.351 -0.033 5.386 1.00 0.00 H new ATOM 0 HA TYR A 47 5.029 -1.789 7.583 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.753 0.934 6.524 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.011 0.635 8.231 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.726 0.887 5.378 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.131 -1.991 8.456 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.910 -0.094 4.879 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.323 -2.983 7.948 1.00 0.00 H new ATOM 0 HH TYR A 47 11.145 -2.895 6.691 1.00 0.00 H new