USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 360 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 51 HIS : no HD1:sc= -0.175 X(o=3.3,f=3.4) USER MOD Set 1.2: A 52 SER OG : rot 170:sc= 2.24 USER MOD Set 1.3: A 55 SER OG : rot -73:sc= 1.25 USER MOD Set 2.1: A 29 SER OG : rot 170:sc= 0.878 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.97 K(o=2.9,f=-8.9!) USER MOD Single : A 16 GLN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0372 USER MOD Single : A 33 GLN : amide:sc= 0.974 K(o=0.97,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.478 K(o=0.48,f=-0.12) USER MOD Single : A 40 TYR OH : rot -36:sc= 1.27 USER MOD Single : A 46 ASN : amide:sc= -0.649 K(o=-0.65,f=-2.5!) USER MOD Single : A 48 ASN : amide:sc= 2 K(o=2,f=-8.7!) USER MOD Single : A 49 ASN : amide:sc= 1.28 K(o=1.3,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.953 -1.105 0.481 1.00 1.00 N ATOM 115 CA ALA A 9 -4.789 -0.343 0.073 1.00 1.00 C ATOM 116 C ALA A 9 -4.092 -1.045 -1.090 1.00 1.00 C ATOM 117 O ALA A 9 -3.750 -0.404 -2.079 1.00 1.00 O ATOM 118 CB ALA A 9 -3.843 -0.203 1.271 1.00 1.00 C ATOM 0 HA ALA A 9 -5.090 0.650 -0.262 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.963 0.369 0.975 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.356 0.314 2.082 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.535 -1.192 1.609 1.00 1.00 H new ATOM 124 N CYS A 10 -3.917 -2.361 -0.988 1.00 1.00 N ATOM 125 CA CYS A 10 -3.241 -3.153 -2.011 1.00 1.00 C ATOM 126 C CYS A 10 -4.062 -3.265 -3.314 1.00 1.00 C ATOM 127 O CYS A 10 -3.502 -3.570 -4.370 1.00 1.00 O ATOM 128 CB CYS A 10 -2.766 -4.464 -1.357 1.00 1.00 C ATOM 129 SG CYS A 10 -2.414 -5.917 -2.372 1.00 1.00 S ATOM 0 H CYS A 10 -4.241 -2.909 -0.191 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.344 -2.655 -2.379 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -1.859 -4.235 -0.797 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.524 -4.755 -0.630 1.00 1.00 H new ATOM 134 N VAL A 11 -5.362 -2.956 -3.301 1.00 1.00 N ATOM 135 CA VAL A 11 -6.204 -2.894 -4.496 1.00 1.00 C ATOM 136 C VAL A 11 -6.317 -1.442 -5.010 1.00 1.00 C ATOM 137 O VAL A 11 -6.772 -1.224 -6.134 1.00 1.00 O ATOM 138 CB VAL A 11 -7.566 -3.557 -4.163 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.630 -3.445 -5.267 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.379 -5.063 -3.893 1.00 1.00 C ATOM 0 H VAL A 11 -5.867 -2.738 -2.442 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.760 -3.450 -5.322 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.920 -3.008 -3.290 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.546 -3.938 -4.941 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.836 -2.394 -5.469 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.264 -3.924 -6.175 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.344 -5.514 -3.661 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.958 -5.542 -4.777 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.702 -5.200 -3.050 1.00 1.00 H new ATOM 150 N LEU A 12 -5.869 -0.435 -4.250 1.00 1.00 N ATOM 151 CA LEU A 12 -6.050 0.976 -4.569 1.00 1.00 C ATOM 152 C LEU A 12 -4.756 1.573 -5.127 1.00 1.00 C ATOM 153 O LEU A 12 -3.668 1.142 -4.753 1.00 1.00 O ATOM 154 CB LEU A 12 -6.562 1.645 -3.281 1.00 1.00 C ATOM 155 CG LEU A 12 -6.640 3.175 -3.191 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.021 3.697 -3.627 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.414 3.631 -1.751 1.00 1.00 C ATOM 0 H LEU A 12 -5.361 -0.588 -3.379 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.780 1.140 -5.361 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.563 1.257 -3.090 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -5.927 1.304 -2.464 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.870 3.571 -3.853 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.040 4.784 -3.550 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.212 3.403 -4.659 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.790 3.274 -2.981 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.472 4.718 -1.700 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.179 3.197 -1.107 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.430 3.304 -1.416 1.00 1.00 H new ATOM 169 N PRO A 13 -4.828 2.565 -6.029 1.00 1.00 N ATOM 170 CA PRO A 13 -3.646 3.247 -6.527 1.00 1.00 C ATOM 171 C PRO A 13 -2.979 4.097 -5.435 1.00 1.00 C ATOM 172 O PRO A 13 -3.547 4.361 -4.376 1.00 1.00 O ATOM 173 CB PRO A 13 -4.111 4.085 -7.723 1.00 1.00 C ATOM 174 CG PRO A 13 -5.640 4.146 -7.635 1.00 1.00 C ATOM 175 CD PRO A 13 -6.049 3.124 -6.575 1.00 1.00 C ATOM 0 HA PRO A 13 -2.878 2.538 -6.834 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -3.679 5.085 -7.689 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -3.793 3.633 -8.662 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -5.974 5.146 -7.360 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.095 3.911 -8.597 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.640 3.598 -5.791 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.669 2.342 -7.013 1.00 1.00 H new ATOM 183 N ALA A 14 -1.762 4.560 -5.725 1.00 1.00 N ATOM 184 CA ALA A 14 -1.028 5.467 -4.855 1.00 1.00 C ATOM 185 C ALA A 14 -1.758 6.815 -4.842 1.00 1.00 C ATOM 186 O ALA A 14 -1.811 7.479 -5.879 1.00 1.00 O ATOM 187 CB ALA A 14 0.400 5.620 -5.393 1.00 1.00 C ATOM 0 H ALA A 14 -1.259 4.312 -6.577 1.00 1.00 H new ATOM 0 HA ALA A 14 -0.975 5.082 -3.837 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.961 6.298 -4.749 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.889 4.646 -5.408 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.366 6.025 -6.404 1.00 1.00 H new ATOM 193 N VAL A 15 -2.323 7.224 -3.706 1.00 1.00 N ATOM 194 CA VAL A 15 -3.039 8.493 -3.622 1.00 1.00 C ATOM 195 C VAL A 15 -2.055 9.556 -3.160 1.00 1.00 C ATOM 196 O VAL A 15 -1.438 9.456 -2.099 1.00 1.00 O ATOM 197 CB VAL A 15 -4.261 8.429 -2.699 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.154 9.669 -2.854 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.116 7.184 -2.967 1.00 1.00 C ATOM 0 H VAL A 15 -2.298 6.695 -2.834 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.434 8.739 -4.607 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.866 8.386 -1.684 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -6.010 9.587 -2.184 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.582 10.563 -2.605 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.505 9.738 -3.884 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -5.971 7.178 -2.291 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.468 7.200 -3.998 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.517 6.289 -2.802 1.00 1.00 H new ATOM 209 N GLN A 16 -1.924 10.584 -3.985 1.00 1.00 N ATOM 210 CA GLN A 16 -1.048 11.721 -3.733 1.00 1.00 C ATOM 211 C GLN A 16 -1.664 12.705 -2.739 1.00 1.00 C ATOM 212 O GLN A 16 -0.924 13.435 -2.092 1.00 1.00 O ATOM 213 CB GLN A 16 -0.709 12.459 -5.035 1.00 1.00 C ATOM 214 CG GLN A 16 -0.005 11.570 -6.069 1.00 1.00 C ATOM 215 CD GLN A 16 0.627 12.438 -7.152 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.017 12.803 -8.125 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.882 12.819 -6.983 1.00 1.00 N ATOM 0 H GLN A 16 -2.433 10.654 -4.866 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.133 11.318 -3.299 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.627 12.854 -5.470 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.071 13.313 -4.806 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.760 10.966 -5.582 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.720 10.879 -6.515 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.405 12.505 -6.165 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.327 13.427 -7.670 1.00 1.00 H new ATOM 226 N GLY A 17 -2.989 12.729 -2.610 1.00 1.00 N ATOM 227 CA GLY A 17 -3.695 13.700 -1.792 1.00 1.00 C ATOM 228 C GLY A 17 -3.867 15.032 -2.536 1.00 1.00 C ATOM 229 O GLY A 17 -3.426 15.155 -3.688 1.00 1.00 O ATOM 0 H GLY A 17 -3.606 12.065 -3.078 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.673 13.305 -1.517 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.146 13.866 -0.865 1.00 1.00 H new ATOM 233 N PRO A 18 -4.543 16.027 -1.936 1.00 1.00 N ATOM 234 CA PRO A 18 -4.862 17.282 -2.608 1.00 1.00 C ATOM 235 C PRO A 18 -3.717 18.309 -2.615 1.00 1.00 C ATOM 236 O PRO A 18 -3.658 19.126 -3.535 1.00 1.00 O ATOM 237 CB PRO A 18 -6.087 17.824 -1.860 1.00 1.00 C ATOM 238 CG PRO A 18 -5.927 17.282 -0.440 1.00 1.00 C ATOM 239 CD PRO A 18 -5.238 15.933 -0.657 1.00 1.00 C ATOM 0 HA PRO A 18 -5.047 17.102 -3.667 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.110 18.914 -1.870 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.016 17.481 -2.315 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.325 17.947 0.179 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.890 17.167 0.058 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.538 15.720 0.151 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.966 15.122 -0.669 1.00 1.00 H new ATOM 247 N CYS A 19 -2.800 18.291 -1.641 1.00 1.00 N ATOM 248 CA CYS A 19 -1.773 19.326 -1.524 1.00 1.00 C ATOM 249 C CYS A 19 -0.590 19.096 -2.457 1.00 1.00 C ATOM 250 O CYS A 19 -0.323 17.988 -2.925 1.00 1.00 O ATOM 251 CB CYS A 19 -1.279 19.460 -0.085 1.00 1.00 C ATOM 252 SG CYS A 19 -2.634 19.532 1.104 1.00 1.00 S ATOM 0 H CYS A 19 -2.750 17.569 -0.923 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.253 20.257 -1.826 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.634 18.615 0.155 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.672 20.361 0.005 1.00 1.00 H new ATOM 257 N ARG A 20 0.134 20.185 -2.717 1.00 1.00 N ATOM 258 CA ARG A 20 1.260 20.276 -3.657 1.00 1.00 C ATOM 259 C ARG A 20 2.635 20.287 -2.990 1.00 1.00 C ATOM 260 O ARG A 20 3.640 20.493 -3.664 1.00 1.00 O ATOM 261 CB ARG A 20 1.045 21.413 -4.667 1.00 1.00 C ATOM 262 CG ARG A 20 0.146 21.132 -5.896 1.00 1.00 C ATOM 263 CD ARG A 20 -1.197 20.397 -5.730 1.00 1.00 C ATOM 264 NE ARG A 20 -1.016 18.955 -5.488 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.897 17.961 -5.654 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.995 18.120 -6.389 1.00 1.00 N ATOM 267 NH2 ARG A 20 -1.655 16.804 -5.051 1.00 1.00 N ATOM 0 H ARG A 20 -0.056 21.075 -2.256 1.00 1.00 H new ATOM 0 HA ARG A 20 1.269 19.346 -4.225 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.621 22.261 -4.130 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.023 21.724 -5.033 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.069 22.093 -6.364 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.742 20.558 -6.606 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.750 20.836 -4.900 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.801 20.540 -6.626 1.00 1.00 H new ATOM 0 HE ARG A 20 -0.095 18.677 -5.148 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -3.181 19.015 -6.841 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.651 17.347 -6.500 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -0.817 16.692 -4.481 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.307 16.027 -5.158 1.00 1.00 H new ATOM 281 N GLY A 21 2.667 20.143 -1.669 1.00 1.00 N ATOM 282 CA GLY A 21 3.933 19.975 -0.959 1.00 1.00 C ATOM 283 C GLY A 21 4.318 18.531 -1.339 1.00 1.00 C ATOM 284 O GLY A 21 3.438 17.795 -1.782 1.00 1.00 O ATOM 0 H GLY A 21 1.840 20.139 -1.072 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.683 20.697 -1.283 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.817 20.097 0.118 1.00 1.00 H new ATOM 288 N TRP A 22 5.550 18.054 -1.169 1.00 1.00 N ATOM 289 CA TRP A 22 5.921 16.739 -1.662 1.00 1.00 C ATOM 290 C TRP A 22 6.757 16.032 -0.605 1.00 1.00 C ATOM 291 O TRP A 22 7.705 16.592 -0.064 1.00 1.00 O ATOM 292 CB TRP A 22 6.666 16.874 -2.995 1.00 1.00 C ATOM 293 CG TRP A 22 5.906 17.426 -4.181 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.439 18.305 -5.057 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.547 17.158 -4.683 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.512 18.642 -6.019 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.328 17.962 -5.844 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.470 16.322 -4.305 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.121 17.949 -6.565 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.257 16.289 -5.019 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.080 17.100 -6.153 1.00 1.00 C ATOM 0 H TRP A 22 6.300 18.558 -0.696 1.00 1.00 H new ATOM 0 HA TRP A 22 5.032 16.136 -1.849 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.534 17.511 -2.829 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.042 15.888 -3.269 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.447 18.689 -5.010 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.682 19.313 -6.768 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.582 15.687 -3.439 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.995 18.586 -7.428 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.459 15.638 -4.694 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.151 17.071 -6.703 1.00 1.00 H new ATOM 312 N GLU A 23 6.356 14.800 -0.346 1.00 1.00 N ATOM 313 CA GLU A 23 6.819 13.851 0.657 1.00 1.00 C ATOM 314 C GLU A 23 6.965 12.486 -0.054 1.00 1.00 C ATOM 315 O GLU A 23 5.981 12.001 -0.619 1.00 1.00 O ATOM 316 CB GLU A 23 5.760 13.844 1.783 1.00 1.00 C ATOM 317 CG GLU A 23 5.760 12.639 2.732 1.00 1.00 C ATOM 318 CD GLU A 23 6.922 12.516 3.714 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.979 13.130 3.483 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.702 11.758 4.692 1.00 1.00 O ATOM 0 H GLU A 23 5.606 14.389 -0.902 1.00 1.00 H new ATOM 0 HA GLU A 23 7.782 14.101 1.102 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.895 14.746 2.380 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.775 13.912 1.322 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.835 12.664 3.307 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.734 11.733 2.126 1.00 1.00 H new ATOM 327 N PRO A 24 8.152 11.857 -0.112 1.00 1.00 N ATOM 328 CA PRO A 24 8.322 10.516 -0.674 1.00 1.00 C ATOM 329 C PRO A 24 7.648 9.481 0.228 1.00 1.00 C ATOM 330 O PRO A 24 7.906 9.403 1.429 1.00 1.00 O ATOM 331 CB PRO A 24 9.836 10.305 -0.763 1.00 1.00 C ATOM 332 CG PRO A 24 10.390 11.173 0.368 1.00 1.00 C ATOM 333 CD PRO A 24 9.415 12.349 0.422 1.00 1.00 C ATOM 0 HA PRO A 24 7.859 10.407 -1.655 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.103 9.256 -0.630 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.227 10.613 -1.733 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.419 10.631 1.313 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.407 11.504 0.159 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.292 12.706 1.445 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.785 13.189 -0.166 1.00 1.00 H new ATOM 341 N ARG A 25 6.799 8.644 -0.362 1.00 1.00 N ATOM 342 CA ARG A 25 6.158 7.518 0.311 1.00 1.00 C ATOM 343 C ARG A 25 6.298 6.287 -0.557 1.00 1.00 C ATOM 344 O ARG A 25 6.870 6.350 -1.643 1.00 1.00 O ATOM 345 CB ARG A 25 4.688 7.854 0.625 1.00 1.00 C ATOM 346 CG ARG A 25 4.550 8.936 1.697 1.00 1.00 C ATOM 347 CD ARG A 25 5.039 8.473 3.071 1.00 1.00 C ATOM 348 NE ARG A 25 5.038 9.565 4.060 1.00 1.00 N ATOM 349 CZ ARG A 25 4.036 10.007 4.826 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.838 9.428 4.809 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.260 11.049 5.616 1.00 1.00 N ATOM 0 H ARG A 25 6.532 8.732 -1.342 1.00 1.00 H new ATOM 0 HA ARG A 25 6.644 7.316 1.266 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.192 8.186 -0.287 1.00 1.00 H new ATOM 0 HB3 ARG A 25 4.175 6.951 0.957 1.00 1.00 H new ATOM 0 HG2 ARG A 25 5.115 9.817 1.393 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.505 9.237 1.771 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.403 7.663 3.427 1.00 1.00 H new ATOM 0 HD3 ARG A 25 6.047 8.070 2.979 1.00 1.00 H new ATOM 0 HE ARG A 25 5.927 10.052 4.176 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.667 8.627 4.201 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.090 9.785 5.404 1.00 1.00 H new ATOM 0 HH21 ARG A 25 5.179 11.492 5.628 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.513 11.407 6.211 1.00 1.00 H new ATOM 365 N TRP A 26 5.791 5.160 -0.082 1.00 1.00 N ATOM 366 CA TRP A 26 5.747 3.901 -0.799 1.00 1.00 C ATOM 367 C TRP A 26 4.282 3.537 -1.011 1.00 1.00 C ATOM 368 O TRP A 26 3.457 3.845 -0.155 1.00 1.00 O ATOM 369 CB TRP A 26 6.499 2.858 0.035 1.00 1.00 C ATOM 370 CG TRP A 26 7.987 2.957 -0.041 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.777 3.829 0.625 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.874 2.177 -0.881 1.00 1.00 C ATOM 373 NE1 TRP A 26 10.095 3.632 0.253 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.209 2.637 -0.697 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.665 1.127 -1.792 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.287 2.073 -1.398 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.712 0.656 -2.595 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.027 1.083 -2.363 1.00 1.00 C ATOM 0 H TRP A 26 5.383 5.098 0.851 1.00 1.00 H new ATOM 0 HA TRP A 26 6.225 3.956 -1.777 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.194 2.957 1.077 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.197 1.863 -0.293 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.433 4.565 1.337 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.883 4.156 0.633 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.686 0.678 -1.874 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.299 2.394 -1.200 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.505 -0.039 -3.396 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.841 0.651 -2.926 1.00 1.00 H new ATOM 389 N ALA A 27 3.940 2.920 -2.142 1.00 1.00 N ATOM 390 CA ALA A 27 2.597 2.409 -2.393 1.00 1.00 C ATOM 391 C ALA A 27 2.703 1.105 -3.164 1.00 1.00 C ATOM 392 O ALA A 27 3.606 0.937 -3.995 1.00 1.00 O ATOM 393 CB ALA A 27 1.736 3.402 -3.177 1.00 1.00 C ATOM 0 H ALA A 27 4.591 2.761 -2.911 1.00 1.00 H new ATOM 0 HA ALA A 27 2.111 2.250 -1.430 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.746 2.976 -3.339 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.644 4.329 -2.612 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.204 3.609 -4.140 1.00 1.00 H new ATOM 399 N TYR A 28 1.763 0.202 -2.900 1.00 1.00 N ATOM 400 CA TYR A 28 1.666 -1.059 -3.605 1.00 1.00 C ATOM 401 C TYR A 28 0.999 -0.843 -4.948 1.00 1.00 C ATOM 402 O TYR A 28 0.105 -0.009 -5.092 1.00 1.00 O ATOM 403 CB TYR A 28 0.860 -2.080 -2.805 1.00 1.00 C ATOM 404 CG TYR A 28 0.855 -3.438 -3.485 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.996 -4.259 -3.460 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.275 -3.859 -4.202 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.996 -5.505 -4.108 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.294 -5.113 -4.836 1.00 1.00 C ATOM 409 CZ TYR A 28 0.843 -5.945 -4.788 1.00 1.00 C ATOM 410 OH TYR A 28 0.828 -7.165 -5.386 1.00 1.00 O ATOM 0 H TYR A 28 1.046 0.331 -2.186 1.00 1.00 H new ATOM 0 HA TYR A 28 2.676 -1.445 -3.744 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.281 -2.174 -1.804 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.164 -1.726 -2.688 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.881 -3.928 -2.937 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.138 -3.213 -4.267 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.879 -6.126 -4.085 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.180 -5.439 -5.360 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.044 -7.311 -5.809 1.00 1.00 H new ATOM 420 N SER A 29 1.522 -1.478 -5.983 1.00 1.00 N ATOM 421 CA SER A 29 0.928 -1.494 -7.298 1.00 1.00 C ATOM 422 C SER A 29 0.567 -2.937 -7.629 1.00 1.00 C ATOM 423 O SER A 29 1.498 -3.709 -7.869 1.00 1.00 O ATOM 424 CB SER A 29 1.937 -0.826 -8.219 1.00 1.00 C ATOM 425 OG SER A 29 1.807 0.554 -7.934 1.00 1.00 O ATOM 0 H SER A 29 2.392 -2.007 -5.925 1.00 1.00 H new ATOM 0 HA SER A 29 -0.006 -0.941 -7.397 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.949 -1.179 -8.024 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.722 -1.038 -9.266 1.00 1.00 H new ATOM 0 HG SER A 29 2.530 1.048 -8.374 1.00 1.00 H new ATOM 431 N PRO A 30 -0.726 -3.296 -7.749 1.00 1.00 N ATOM 432 CA PRO A 30 -1.114 -4.630 -8.192 1.00 1.00 C ATOM 433 C PRO A 30 -0.763 -4.815 -9.668 1.00 1.00 C ATOM 434 O PRO A 30 -0.371 -5.901 -10.073 1.00 1.00 O ATOM 435 CB PRO A 30 -2.619 -4.750 -7.928 1.00 1.00 C ATOM 436 CG PRO A 30 -3.118 -3.309 -7.840 1.00 1.00 C ATOM 437 CD PRO A 30 -1.901 -2.519 -7.362 1.00 1.00 C ATOM 0 HA PRO A 30 -0.581 -5.415 -7.655 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -3.119 -5.293 -8.730 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.816 -5.294 -7.004 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.471 -2.950 -8.807 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.951 -3.218 -7.143 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.878 -1.528 -7.816 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.932 -2.374 -6.282 1.00 1.00 H new ATOM 445 N LEU A 31 -0.807 -3.734 -10.459 1.00 1.00 N ATOM 446 CA LEU A 31 -0.390 -3.707 -11.857 1.00 1.00 C ATOM 447 C LEU A 31 1.112 -3.969 -12.028 1.00 1.00 C ATOM 448 O LEU A 31 1.558 -4.229 -13.139 1.00 1.00 O ATOM 449 CB LEU A 31 -0.754 -2.354 -12.489 1.00 1.00 C ATOM 450 CG LEU A 31 -2.273 -2.123 -12.626 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.802 -1.214 -11.508 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.603 -1.490 -13.981 1.00 1.00 C ATOM 0 H LEU A 31 -1.145 -2.830 -10.128 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.922 -4.512 -12.364 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.327 -1.554 -11.885 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.295 -2.288 -13.475 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.756 -3.097 -12.549 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.875 -1.071 -11.633 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.608 -1.677 -10.540 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.299 -0.248 -11.556 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.679 -1.335 -14.058 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.091 -0.532 -14.069 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.274 -2.152 -14.782 1.00 1.00 H new ATOM 464 N LEU A 32 1.897 -3.872 -10.949 1.00 1.00 N ATOM 465 CA LEU A 32 3.320 -4.208 -10.907 1.00 1.00 C ATOM 466 C LEU A 32 3.565 -5.403 -9.979 1.00 1.00 C ATOM 467 O LEU A 32 4.699 -5.849 -9.841 1.00 1.00 O ATOM 468 CB LEU A 32 4.086 -2.982 -10.402 1.00 1.00 C ATOM 469 CG LEU A 32 4.275 -1.899 -11.481 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.705 -0.578 -10.830 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.324 -2.301 -12.524 1.00 1.00 C ATOM 0 H LEU A 32 1.543 -3.545 -10.050 1.00 1.00 H new ATOM 0 HA LEU A 32 3.664 -4.484 -11.904 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.553 -2.552 -9.554 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.064 -3.297 -10.037 1.00 1.00 H new ATOM 0 HG LEU A 32 3.317 -1.780 -11.987 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.836 0.182 -11.601 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.939 -0.253 -10.127 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.646 -0.723 -10.300 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.424 -1.507 -13.265 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.283 -2.461 -12.032 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.012 -3.221 -13.018 1.00 1.00 H new ATOM 483 N GLN A 33 2.506 -5.878 -9.321 1.00 1.00 N ATOM 484 CA GLN A 33 2.440 -6.899 -8.296 1.00 1.00 C ATOM 485 C GLN A 33 3.441 -6.619 -7.158 1.00 1.00 C ATOM 486 O GLN A 33 3.821 -7.541 -6.435 1.00 1.00 O ATOM 487 CB GLN A 33 2.574 -8.281 -8.968 1.00 1.00 C ATOM 488 CG GLN A 33 2.004 -9.406 -8.089 1.00 1.00 C ATOM 489 CD GLN A 33 2.992 -10.539 -7.814 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.786 -11.669 -8.237 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.066 -10.274 -7.088 1.00 1.00 N ATOM 0 H GLN A 33 1.576 -5.510 -9.522 1.00 1.00 H new ATOM 0 HA GLN A 33 1.472 -6.888 -7.795 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.054 -8.270 -9.926 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.625 -8.482 -9.178 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.679 -8.982 -7.139 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.119 -9.819 -8.573 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.227 -9.328 -6.741 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.733 -11.015 -6.875 1.00 1.00 H new ATOM 500 N GLN A 34 3.843 -5.358 -6.946 1.00 1.00 N ATOM 501 CA GLN A 34 4.895 -5.012 -5.987 1.00 1.00 C ATOM 502 C GLN A 34 4.742 -3.560 -5.537 1.00 1.00 C ATOM 503 O GLN A 34 4.053 -2.761 -6.183 1.00 1.00 O ATOM 504 CB GLN A 34 6.250 -5.141 -6.712 1.00 1.00 C ATOM 505 CG GLN A 34 7.497 -5.323 -5.839 1.00 1.00 C ATOM 506 CD GLN A 34 7.742 -6.777 -5.452 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.495 -7.470 -6.122 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.209 -7.232 -4.337 1.00 1.00 N ATOM 0 H GLN A 34 3.448 -4.554 -7.434 1.00 1.00 H new ATOM 0 HA GLN A 34 4.832 -5.670 -5.120 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.189 -5.989 -7.394 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.392 -4.250 -7.323 1.00 1.00 H new ATOM 0 HG2 GLN A 34 8.367 -4.943 -6.374 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.392 -4.724 -4.934 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.583 -6.639 -3.792 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.422 -8.177 -4.019 1.00 1.00 H new ATOM 517 N CYS A 35 5.460 -3.185 -4.481 1.00 1.00 N ATOM 518 CA CYS A 35 5.527 -1.812 -4.012 1.00 1.00 C ATOM 519 C CYS A 35 6.652 -1.036 -4.672 1.00 1.00 C ATOM 520 O CYS A 35 7.736 -1.554 -4.961 1.00 1.00 O ATOM 521 CB CYS A 35 5.736 -1.755 -2.509 1.00 1.00 C ATOM 522 SG CYS A 35 4.240 -2.077 -1.576 1.00 1.00 S ATOM 0 H CYS A 35 6.015 -3.835 -3.925 1.00 1.00 H new ATOM 0 HA CYS A 35 4.573 -1.358 -4.278 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.497 -2.483 -2.226 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.120 -0.771 -2.239 1.00 1.00 H new ATOM 527 N HIS A 36 6.415 0.266 -4.805 1.00 1.00 N ATOM 528 CA HIS A 36 7.392 1.227 -5.317 1.00 1.00 C ATOM 529 C HIS A 36 7.256 2.587 -4.610 1.00 1.00 C ATOM 530 O HIS A 36 6.174 2.877 -4.095 1.00 1.00 O ATOM 531 CB HIS A 36 7.239 1.344 -6.847 1.00 1.00 C ATOM 532 CG HIS A 36 5.940 1.960 -7.316 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.657 3.316 -7.326 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.837 1.296 -7.785 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.402 3.476 -7.777 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.899 2.265 -8.074 1.00 1.00 N ATOM 0 H HIS A 36 5.523 0.692 -4.556 1.00 1.00 H new ATOM 0 HA HIS A 36 8.399 0.870 -5.102 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.066 1.939 -7.235 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.330 0.349 -7.283 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.291 4.062 -7.041 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.725 0.229 -7.904 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.884 4.418 -7.883 1.00 1.00 H new ATOM 545 N PRO A 37 8.305 3.433 -4.593 1.00 1.00 N ATOM 546 CA PRO A 37 8.218 4.793 -4.060 1.00 1.00 C ATOM 547 C PRO A 37 7.253 5.654 -4.887 1.00 1.00 C ATOM 548 O PRO A 37 6.988 5.321 -6.049 1.00 1.00 O ATOM 549 CB PRO A 37 9.631 5.386 -4.150 1.00 1.00 C ATOM 550 CG PRO A 37 10.545 4.178 -4.328 1.00 1.00 C ATOM 551 CD PRO A 37 9.663 3.149 -5.029 1.00 1.00 C ATOM 0 HA PRO A 37 7.844 4.774 -3.036 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.718 6.076 -4.989 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.884 5.945 -3.249 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.422 4.426 -4.926 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.907 3.807 -3.369 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.752 3.230 -6.112 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.956 2.134 -4.761 1.00 1.00 H new ATOM 559 N PHE A 38 6.771 6.780 -4.359 1.00 1.00 N ATOM 560 CA PHE A 38 5.955 7.737 -5.091 1.00 1.00 C ATOM 561 C PHE A 38 6.032 9.081 -4.376 1.00 1.00 C ATOM 562 O PHE A 38 6.482 9.145 -3.231 1.00 1.00 O ATOM 563 CB PHE A 38 4.504 7.244 -5.238 1.00 1.00 C ATOM 564 CG PHE A 38 3.573 7.420 -4.049 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.621 6.546 -2.944 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.578 8.416 -4.094 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.648 6.640 -1.932 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.606 8.499 -3.086 1.00 1.00 C ATOM 569 CZ PHE A 38 1.628 7.601 -2.010 1.00 1.00 C ATOM 0 H PHE A 38 6.943 7.053 -3.391 1.00 1.00 H new ATOM 0 HA PHE A 38 6.338 7.848 -6.105 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.060 7.758 -6.090 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.534 6.183 -5.486 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.404 5.805 -2.874 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.563 9.122 -4.911 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.686 5.967 -1.088 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.839 9.257 -3.139 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.866 7.648 -1.246 1.00 1.00 H new ATOM 579 N VAL A 39 5.598 10.148 -5.045 1.00 1.00 N ATOM 580 CA VAL A 39 5.526 11.472 -4.453 1.00 1.00 C ATOM 581 C VAL A 39 4.100 11.641 -3.932 1.00 1.00 C ATOM 582 O VAL A 39 3.147 11.650 -4.714 1.00 1.00 O ATOM 583 CB VAL A 39 5.921 12.552 -5.482 1.00 1.00 C ATOM 584 CG1 VAL A 39 6.013 13.904 -4.780 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.290 12.283 -6.134 1.00 1.00 C ATOM 0 H VAL A 39 5.287 10.113 -6.016 1.00 1.00 H new ATOM 0 HA VAL A 39 6.231 11.586 -3.630 1.00 1.00 H new ATOM 0 HB VAL A 39 5.156 12.539 -6.258 1.00 1.00 H new ATOM 0 HG11 VAL A 39 6.292 14.671 -5.503 1.00 1.00 H new ATOM 0 HG12 VAL A 39 5.047 14.153 -4.342 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.766 13.855 -3.994 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.515 13.075 -6.848 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.061 12.259 -5.364 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.264 11.324 -6.652 1.00 1.00 H new ATOM 595 N TYR A 40 3.960 11.736 -2.617 1.00 1.00 N ATOM 596 CA TYR A 40 2.734 12.013 -1.889 1.00 1.00 C ATOM 597 C TYR A 40 2.758 13.485 -1.465 1.00 1.00 C ATOM 598 O TYR A 40 3.820 14.103 -1.443 1.00 1.00 O ATOM 599 CB TYR A 40 2.692 11.029 -0.716 1.00 1.00 C ATOM 600 CG TYR A 40 1.818 11.385 0.461 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.419 11.468 0.347 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.434 11.599 1.703 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.352 11.732 1.494 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.667 11.803 2.854 1.00 1.00 C ATOM 605 CZ TYR A 40 0.265 11.850 2.758 1.00 1.00 C ATOM 606 OH TYR A 40 -0.474 12.016 3.880 1.00 1.00 O ATOM 0 H TYR A 40 4.755 11.613 -1.990 1.00 1.00 H new ATOM 0 HA TYR A 40 1.828 11.874 -2.478 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.363 10.063 -1.099 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.711 10.897 -0.351 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.059 11.330 -0.612 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.512 11.606 1.771 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.423 11.845 1.407 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.149 11.924 3.813 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.251 12.578 3.680 1.00 1.00 H new ATOM 616 N GLY A 41 1.599 14.053 -1.130 1.00 1.00 N ATOM 617 CA GLY A 41 1.447 15.469 -0.835 1.00 1.00 C ATOM 618 C GLY A 41 1.461 15.838 0.646 1.00 1.00 C ATOM 619 O GLY A 41 1.237 17.000 0.982 1.00 1.00 O ATOM 0 H GLY A 41 0.727 13.529 -1.056 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.248 16.014 -1.335 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.508 15.814 -1.268 1.00 1.00 H new ATOM 623 N GLY A 42 1.682 14.870 1.537 1.00 1.00 N ATOM 624 CA GLY A 42 1.849 15.050 2.977 1.00 1.00 C ATOM 625 C GLY A 42 0.540 15.240 3.738 1.00 1.00 C ATOM 626 O GLY A 42 0.410 14.724 4.844 1.00 1.00 O ATOM 0 H GLY A 42 1.753 13.891 1.258 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.370 14.183 3.383 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.487 15.916 3.152 1.00 1.00 H new ATOM 630 N CYS A 43 -0.411 15.973 3.163 1.00 1.00 N ATOM 631 CA CYS A 43 -1.762 16.151 3.678 1.00 1.00 C ATOM 632 C CYS A 43 -2.625 14.925 3.316 1.00 1.00 C ATOM 633 O CYS A 43 -2.081 13.903 2.894 1.00 1.00 O ATOM 634 CB CYS A 43 -2.307 17.499 3.220 1.00 1.00 C ATOM 635 SG CYS A 43 -2.878 17.571 1.521 1.00 1.00 S ATOM 0 H CYS A 43 -0.253 16.478 2.291 1.00 1.00 H new ATOM 0 HA CYS A 43 -1.775 16.191 4.767 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.134 17.777 3.874 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.528 18.250 3.354 1.00 1.00 H new ATOM 640 N GLU A 44 -3.931 14.972 3.580 1.00 1.00 N ATOM 641 CA GLU A 44 -4.916 13.891 3.443 1.00 1.00 C ATOM 642 C GLU A 44 -4.634 12.933 2.274 1.00 1.00 C ATOM 643 O GLU A 44 -4.405 13.348 1.137 1.00 1.00 O ATOM 644 CB GLU A 44 -6.333 14.452 3.240 1.00 1.00 C ATOM 645 CG GLU A 44 -6.782 15.439 4.319 1.00 1.00 C ATOM 646 CD GLU A 44 -6.245 16.845 4.038 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.750 17.496 3.098 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.248 17.203 4.704 1.00 1.00 O ATOM 0 H GLU A 44 -4.364 15.830 3.921 1.00 1.00 H new ATOM 0 HA GLU A 44 -4.837 13.333 4.376 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.379 14.947 2.270 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.038 13.622 3.208 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -7.871 15.464 4.363 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.432 15.101 5.294 1.00 1.00 H new ATOM 655 N GLY A 45 -4.727 11.630 2.535 1.00 1.00 N ATOM 656 CA GLY A 45 -4.588 10.576 1.548 1.00 1.00 C ATOM 657 C GLY A 45 -5.179 9.287 2.110 1.00 1.00 C ATOM 658 O GLY A 45 -5.574 9.239 3.276 1.00 1.00 O ATOM 0 H GLY A 45 -4.907 11.274 3.473 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.099 10.854 0.626 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.537 10.431 1.298 1.00 1.00 H new ATOM 662 N ASN A 46 -5.242 8.242 1.283 1.00 1.00 N ATOM 663 CA ASN A 46 -5.852 6.971 1.668 1.00 1.00 C ATOM 664 C ASN A 46 -4.763 6.037 2.204 1.00 1.00 C ATOM 665 O ASN A 46 -3.581 6.372 2.242 1.00 1.00 O ATOM 666 CB ASN A 46 -6.547 6.266 0.486 1.00 1.00 C ATOM 667 CG ASN A 46 -7.626 7.045 -0.261 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.588 8.261 -0.378 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.592 6.351 -0.847 1.00 1.00 N ATOM 0 H ASN A 46 -4.873 8.254 0.332 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.606 7.191 2.424 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.780 5.979 -0.233 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.994 5.345 0.859 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.304 6.832 -1.396 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.623 5.336 -0.749 1.00 1.00 H new ATOM 676 N GLY A 47 -5.171 4.811 2.534 1.00 1.00 N ATOM 677 CA GLY A 47 -4.339 3.806 3.177 1.00 1.00 C ATOM 678 C GLY A 47 -3.233 3.219 2.302 1.00 1.00 C ATOM 679 O GLY A 47 -2.365 2.549 2.853 1.00 1.00 O ATOM 0 H GLY A 47 -6.120 4.485 2.353 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -3.883 4.248 4.063 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -4.979 2.993 3.520 1.00 1.00 H new ATOM 683 N ASN A 48 -3.232 3.419 0.973 1.00 1.00 N ATOM 684 CA ASN A 48 -2.098 2.970 0.159 1.00 1.00 C ATOM 685 C ASN A 48 -1.014 4.039 0.225 1.00 1.00 C ATOM 686 O ASN A 48 -0.805 4.803 -0.721 1.00 1.00 O ATOM 687 CB ASN A 48 -2.460 2.590 -1.287 1.00 1.00 C ATOM 688 CG ASN A 48 -1.290 1.838 -1.938 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.254 1.584 -1.333 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.408 1.438 -3.185 1.00 1.00 N ATOM 0 H ASN A 48 -3.982 3.876 0.454 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.732 2.033 0.580 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.354 1.967 -1.295 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.691 3.487 -1.861 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.646 0.927 -3.631 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.261 1.639 -3.706 1.00 1.00 H new ATOM 697 N ASN A 49 -0.401 4.151 1.401 1.00 1.00 N ATOM 698 CA ASN A 49 0.620 5.124 1.717 1.00 1.00 C ATOM 699 C ASN A 49 1.479 4.494 2.806 1.00 1.00 C ATOM 700 O ASN A 49 1.021 4.305 3.933 1.00 1.00 O ATOM 701 CB ASN A 49 -0.062 6.408 2.208 1.00 1.00 C ATOM 702 CG ASN A 49 0.925 7.551 2.340 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.915 7.477 3.061 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.675 8.646 1.647 1.00 1.00 N ATOM 0 H ASN A 49 -0.617 3.537 2.186 1.00 1.00 H new ATOM 0 HA ASN A 49 1.238 5.387 0.858 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.853 6.689 1.513 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.536 6.223 3.172 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.308 9.443 1.707 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.151 8.695 1.051 1.00 1.00 H new ATOM 711 N PHE A 50 2.731 4.199 2.480 1.00 1.00 N ATOM 712 CA PHE A 50 3.653 3.476 3.335 1.00 1.00 C ATOM 713 C PHE A 50 4.909 4.284 3.558 1.00 1.00 C ATOM 714 O PHE A 50 5.262 5.190 2.799 1.00 1.00 O ATOM 715 CB PHE A 50 3.929 2.088 2.738 1.00 1.00 C ATOM 716 CG PHE A 50 2.665 1.257 2.781 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.270 0.661 3.993 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.811 1.197 1.662 1.00 1.00 C ATOM 719 CE1 PHE A 50 1.016 0.038 4.096 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.567 0.555 1.762 1.00 1.00 C ATOM 721 CZ PHE A 50 0.156 0.002 2.985 1.00 1.00 C ATOM 0 H PHE A 50 3.142 4.466 1.585 1.00 1.00 H new ATOM 0 HA PHE A 50 3.208 3.322 4.318 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.277 2.186 1.710 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.722 1.591 3.297 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.933 0.683 4.846 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.114 1.645 0.727 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.712 -0.414 5.029 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.075 0.486 0.896 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.821 -0.451 3.072 1.00 1.00 H new ATOM 731 N HIS A 51 5.599 3.909 4.626 1.00 1.00 N ATOM 732 CA HIS A 51 6.767 4.610 5.128 1.00 1.00 C ATOM 733 C HIS A 51 8.058 4.030 4.582 1.00 1.00 C ATOM 734 O HIS A 51 9.105 4.665 4.666 1.00 1.00 O ATOM 735 CB HIS A 51 6.828 4.400 6.647 1.00 1.00 C ATOM 736 CG HIS A 51 5.502 4.552 7.354 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.897 5.731 7.753 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.648 3.518 7.614 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.684 5.404 8.255 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.513 4.065 8.179 1.00 1.00 N ATOM 0 H HIS A 51 5.354 3.088 5.179 1.00 1.00 H new ATOM 0 HA HIS A 51 6.677 5.655 4.832 1.00 1.00 H new ATOM 0 HB2 HIS A 51 7.220 3.403 6.848 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.535 5.112 7.071 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.827 2.472 7.415 1.00 1.00 H new ATOM 0 HE1 HIS A 51 2.964 6.103 8.654 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.689 3.549 8.486 1.00 1.00 H new ATOM 749 N SER A 52 7.976 2.843 4.003 1.00 1.00 N ATOM 750 CA SER A 52 9.141 2.098 3.574 1.00 1.00 C ATOM 751 C SER A 52 8.734 1.003 2.603 1.00 1.00 C ATOM 752 O SER A 52 7.547 0.745 2.400 1.00 1.00 O ATOM 753 CB SER A 52 9.711 1.442 4.858 1.00 1.00 C ATOM 754 OG SER A 52 8.626 0.989 5.661 1.00 1.00 O ATOM 0 H SER A 52 7.092 2.369 3.818 1.00 1.00 H new ATOM 0 HA SER A 52 9.864 2.744 3.076 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.363 0.608 4.598 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.317 2.159 5.412 1.00 1.00 H new ATOM 0 HG SER A 52 8.969 0.432 6.391 1.00 1.00 H new ATOM 760 N ARG A 53 9.740 0.353 2.013 1.00 1.00 N ATOM 761 CA ARG A 53 9.525 -0.816 1.169 1.00 1.00 C ATOM 762 C ARG A 53 8.912 -1.894 2.058 1.00 1.00 C ATOM 763 O ARG A 53 7.910 -2.465 1.674 1.00 1.00 O ATOM 764 CB ARG A 53 10.839 -1.252 0.521 1.00 1.00 C ATOM 765 CG ARG A 53 10.709 -2.518 -0.333 1.00 1.00 C ATOM 766 CD ARG A 53 9.780 -2.461 -1.557 1.00 1.00 C ATOM 767 NE ARG A 53 9.751 -3.780 -2.218 1.00 1.00 N ATOM 768 CZ ARG A 53 9.950 -4.148 -3.489 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.045 -3.253 -4.469 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.047 -5.443 -3.763 1.00 1.00 N ATOM 0 H ARG A 53 10.719 0.623 2.108 1.00 1.00 H new ATOM 0 HA ARG A 53 8.847 -0.603 0.343 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.215 -0.440 -0.102 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.580 -1.424 1.301 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.705 -2.792 -0.680 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.363 -3.325 0.313 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.774 -2.175 -1.250 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.129 -1.700 -2.256 1.00 1.00 H new ATOM 0 HE ARG A 53 9.540 -4.555 -1.589 1.00 1.00 H new ATOM 0 HH11 ARG A 53 9.966 -2.258 -4.260 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.197 -3.562 -5.429 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.970 -6.130 -3.013 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.199 -5.751 -4.723 1.00 1.00 H new ATOM 784 N GLU A 54 9.495 -2.102 3.238 1.00 1.00 N ATOM 785 CA GLU A 54 9.093 -3.027 4.294 1.00 1.00 C ATOM 786 C GLU A 54 7.596 -2.954 4.594 1.00 1.00 C ATOM 787 O GLU A 54 6.878 -3.877 4.233 1.00 1.00 O ATOM 788 CB GLU A 54 9.978 -2.626 5.489 1.00 1.00 C ATOM 789 CG GLU A 54 9.565 -2.995 6.924 1.00 1.00 C ATOM 790 CD GLU A 54 9.516 -1.699 7.743 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.673 -0.839 7.388 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.414 -1.477 8.575 1.00 1.00 O ATOM 0 H GLU A 54 10.332 -1.582 3.501 1.00 1.00 H new ATOM 0 HA GLU A 54 9.237 -4.072 4.018 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.965 -3.056 5.317 1.00 1.00 H new ATOM 0 HB3 GLU A 54 10.092 -1.543 5.456 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.592 -3.487 6.928 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.278 -3.696 7.359 1.00 1.00 H new ATOM 799 N SER A 55 7.112 -1.834 5.134 1.00 1.00 N ATOM 800 CA SER A 55 5.702 -1.726 5.542 1.00 1.00 C ATOM 801 C SER A 55 4.732 -1.913 4.361 1.00 1.00 C ATOM 802 O SER A 55 3.625 -2.437 4.487 1.00 1.00 O ATOM 803 CB SER A 55 5.453 -0.411 6.305 1.00 1.00 C ATOM 804 OG SER A 55 5.924 0.767 5.650 1.00 1.00 O ATOM 0 H SER A 55 7.666 -0.994 5.300 1.00 1.00 H new ATOM 0 HA SER A 55 5.494 -2.548 6.227 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.382 -0.307 6.480 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.930 -0.480 7.283 1.00 1.00 H new ATOM 0 HG SER A 55 6.902 0.801 5.701 1.00 1.00 H new ATOM 810 N CYS A 56 5.155 -1.456 3.187 1.00 1.00 N ATOM 811 CA CYS A 56 4.372 -1.594 1.981 1.00 1.00 C ATOM 812 C CYS A 56 4.275 -3.043 1.548 1.00 1.00 C ATOM 813 O CYS A 56 3.198 -3.503 1.182 1.00 1.00 O ATOM 814 CB CYS A 56 5.067 -0.758 0.908 1.00 1.00 C ATOM 815 SG CYS A 56 4.044 -0.369 -0.513 1.00 1.00 S ATOM 0 H CYS A 56 6.048 -0.982 3.053 1.00 1.00 H new ATOM 0 HA CYS A 56 3.351 -1.251 2.149 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.411 0.173 1.358 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.953 -1.293 0.566 1.00 1.00 H new ATOM 820 N GLU A 57 5.408 -3.734 1.557 1.00 1.00 N ATOM 821 CA GLU A 57 5.482 -5.133 1.171 1.00 1.00 C ATOM 822 C GLU A 57 4.669 -5.969 2.160 1.00 1.00 C ATOM 823 O GLU A 57 4.036 -6.936 1.749 1.00 1.00 O ATOM 824 CB GLU A 57 6.917 -5.585 0.983 1.00 1.00 C ATOM 825 CG GLU A 57 7.480 -4.831 -0.231 1.00 1.00 C ATOM 826 CD GLU A 57 7.450 -5.561 -1.574 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.417 -6.322 -1.801 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.721 -5.154 -2.513 1.00 1.00 O ATOM 0 H GLU A 57 6.305 -3.335 1.834 1.00 1.00 H new ATOM 0 HA GLU A 57 5.029 -5.280 0.190 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.507 -5.372 1.875 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.962 -6.662 0.821 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.925 -3.899 -0.339 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.514 -4.563 -0.014 1.00 1.00 H new ATOM 835 N ASP A 58 4.657 -5.563 3.437 1.00 1.00 N ATOM 836 CA ASP A 58 3.828 -6.153 4.486 1.00 1.00 C ATOM 837 C ASP A 58 2.356 -5.974 4.107 1.00 1.00 C ATOM 838 O ASP A 58 1.592 -6.933 4.227 1.00 1.00 O ATOM 839 CB ASP A 58 4.156 -5.546 5.855 1.00 1.00 C ATOM 840 CG ASP A 58 3.279 -6.131 6.965 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.482 -7.323 7.287 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.471 -5.355 7.526 1.00 1.00 O ATOM 0 H ASP A 58 5.239 -4.796 3.773 1.00 1.00 H new ATOM 0 HA ASP A 58 4.038 -7.219 4.570 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.205 -5.725 6.089 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.018 -4.465 5.815 1.00 1.00 H new ATOM 847 N ALA A 59 1.949 -4.800 3.577 1.00 1.00 N ATOM 848 CA ALA A 59 0.573 -4.682 3.078 1.00 1.00 C ATOM 849 C ALA A 59 0.329 -5.697 1.945 1.00 1.00 C ATOM 850 O ALA A 59 -0.726 -6.335 1.919 1.00 1.00 O ATOM 851 CB ALA A 59 0.251 -3.251 2.657 1.00 1.00 C ATOM 0 H ALA A 59 2.524 -3.963 3.488 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.113 -4.922 3.890 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.775 -3.201 2.293 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.365 -2.586 3.513 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.933 -2.943 1.864 1.00 1.00 H new ATOM 857 N CYS A 60 1.245 -5.792 0.974 1.00 1.00 N ATOM 858 CA CYS A 60 1.303 -6.759 -0.109 1.00 1.00 C ATOM 859 C CYS A 60 2.675 -6.630 -0.792 1.00 1.00 C ATOM 860 O CYS A 60 3.150 -5.511 -0.961 1.00 1.00 O ATOM 861 CB CYS A 60 0.277 -6.528 -1.215 1.00 1.00 C ATOM 862 SG CYS A 60 -1.434 -7.087 -1.027 1.00 1.00 S ATOM 0 H CYS A 60 2.025 -5.137 0.929 1.00 1.00 H new ATOM 0 HA CYS A 60 1.109 -7.730 0.347 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.244 -5.455 -1.401 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.669 -6.996 -2.118 1.00 1.00 H new ATOM 867 N PRO A 61 3.226 -7.700 -1.390 1.00 1.00 N ATOM 868 CA PRO A 61 2.571 -8.979 -1.551 1.00 1.00 C ATOM 869 C PRO A 61 3.001 -9.948 -0.429 1.00 1.00 C ATOM 870 O PRO A 61 3.997 -10.662 -0.555 1.00 1.00 O ATOM 871 CB PRO A 61 3.025 -9.442 -2.940 1.00 1.00 C ATOM 872 CG PRO A 61 4.459 -8.906 -3.046 1.00 1.00 C ATOM 873 CD PRO A 61 4.464 -7.659 -2.157 1.00 1.00 C ATOM 0 HA PRO A 61 1.484 -8.931 -1.479 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.995 -10.528 -3.031 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.387 -9.038 -3.726 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.185 -9.642 -2.702 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.717 -8.661 -4.076 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.331 -7.656 -1.496 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.519 -6.752 -2.759 1.00 1.00 H new