USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=7 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 HE2:sc= 0.863 K(o=2.2,f=-1.8!) USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0.0894 USER MOD Set 1.3: A 55 SER OG : rot -98:sc= 1.23 USER MOD Set 2.1: A 29 SER OG : rot 175:sc= 0.0818! USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.43 K(o=1.5,f=-8!) USER MOD Single : A 16 GLN : amide:sc= 0.914 K(o=0.91,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0404 USER MOD Single : A 33 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 1.66 K(o=1.7,f=-7.2!) USER MOD Single : A 40 TYR OH : rot -33:sc= 1.22 USER MOD Single : A 46 ASN : amide:sc= -0.656 K(o=-0.66,f=-1.9) USER MOD Single : A 48 ASN : amide:sc= 2.15 K(o=2.2,f=-9.8!) USER MOD Single : A 49 ASN : amide:sc= -0.0752 K(o=-0.075,f=-3.6) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.800 -1.685 0.484 1.00 1.00 N ATOM 115 CA ALA A 9 -4.645 -0.977 -0.049 1.00 1.00 C ATOM 116 C ALA A 9 -3.998 -1.748 -1.203 1.00 1.00 C ATOM 117 O ALA A 9 -3.571 -1.140 -2.182 1.00 1.00 O ATOM 118 CB ALA A 9 -3.630 -0.737 1.076 1.00 1.00 C ATOM 0 HA ALA A 9 -4.979 -0.019 -0.447 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.765 -0.207 0.678 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.092 -0.139 1.862 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.311 -1.694 1.489 1.00 1.00 H new ATOM 124 N CYS A 10 -3.975 -3.079 -1.112 1.00 1.00 N ATOM 125 CA CYS A 10 -3.410 -3.960 -2.124 1.00 1.00 C ATOM 126 C CYS A 10 -4.098 -3.780 -3.490 1.00 1.00 C ATOM 127 O CYS A 10 -3.485 -3.954 -4.542 1.00 1.00 O ATOM 128 CB CYS A 10 -3.565 -5.400 -1.619 1.00 1.00 C ATOM 129 SG CYS A 10 -2.548 -6.673 -2.409 1.00 1.00 S ATOM 0 H CYS A 10 -4.359 -3.582 -0.312 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.359 -3.716 -2.278 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.346 -5.408 -0.551 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.611 -5.686 -1.732 1.00 1.00 H new ATOM 134 N VAL A 11 -5.396 -3.492 -3.485 1.00 1.00 N ATOM 135 CA VAL A 11 -6.241 -3.299 -4.655 1.00 1.00 C ATOM 136 C VAL A 11 -6.389 -1.804 -5.006 1.00 1.00 C ATOM 137 O VAL A 11 -6.953 -1.484 -6.052 1.00 1.00 O ATOM 138 CB VAL A 11 -7.605 -3.990 -4.374 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.473 -4.157 -5.634 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.441 -5.406 -3.774 1.00 1.00 C ATOM 0 H VAL A 11 -5.914 -3.381 -2.613 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.785 -3.754 -5.534 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.091 -3.319 -3.666 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.410 -4.646 -5.368 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.684 -3.177 -6.063 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.941 -4.766 -6.364 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.424 -5.842 -3.597 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.885 -6.034 -4.470 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.898 -5.341 -2.831 1.00 1.00 H new ATOM 150 N LEU A 12 -5.877 -0.869 -4.194 1.00 1.00 N ATOM 151 CA LEU A 12 -6.102 0.562 -4.380 1.00 1.00 C ATOM 152 C LEU A 12 -4.843 1.238 -4.924 1.00 1.00 C ATOM 153 O LEU A 12 -3.737 0.798 -4.625 1.00 1.00 O ATOM 154 CB LEU A 12 -6.596 1.091 -3.027 1.00 1.00 C ATOM 155 CG LEU A 12 -6.712 2.598 -2.771 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.095 3.150 -3.163 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.512 2.860 -1.279 1.00 1.00 C ATOM 0 H LEU A 12 -5.293 -1.090 -3.387 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.858 0.784 -5.133 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.582 0.660 -2.855 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -5.933 0.686 -2.263 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.955 3.094 -3.378 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.129 4.221 -2.964 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.270 2.973 -4.224 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.866 2.647 -2.579 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.592 3.929 -1.083 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.276 2.329 -0.711 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.525 2.509 -0.977 1.00 1.00 H new ATOM 169 N PRO A 13 -4.971 2.294 -5.741 1.00 1.00 N ATOM 170 CA PRO A 13 -3.828 3.048 -6.222 1.00 1.00 C ATOM 171 C PRO A 13 -3.229 3.923 -5.118 1.00 1.00 C ATOM 172 O PRO A 13 -3.778 4.067 -4.026 1.00 1.00 O ATOM 173 CB PRO A 13 -4.350 3.884 -7.393 1.00 1.00 C ATOM 174 CG PRO A 13 -5.860 4.004 -7.161 1.00 1.00 C ATOM 175 CD PRO A 13 -6.220 2.879 -6.189 1.00 1.00 C ATOM 0 HA PRO A 13 -3.018 2.391 -6.538 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -3.876 4.865 -7.418 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.135 3.402 -8.347 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.116 4.978 -6.744 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.409 3.903 -8.097 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.790 3.266 -5.344 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.843 2.131 -6.678 1.00 1.00 H new ATOM 183 N ALA A 14 -2.085 4.526 -5.430 1.00 1.00 N ATOM 184 CA ALA A 14 -1.453 5.495 -4.549 1.00 1.00 C ATOM 185 C ALA A 14 -2.318 6.760 -4.532 1.00 1.00 C ATOM 186 O ALA A 14 -2.938 7.083 -5.549 1.00 1.00 O ATOM 187 CB ALA A 14 -0.057 5.825 -5.088 1.00 1.00 C ATOM 0 H ALA A 14 -1.575 4.356 -6.297 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.359 5.096 -3.539 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.424 6.551 -4.433 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.543 4.916 -5.124 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.144 6.243 -6.091 1.00 1.00 H new ATOM 193 N VAL A 15 -2.297 7.524 -3.438 1.00 1.00 N ATOM 194 CA VAL A 15 -2.977 8.813 -3.356 1.00 1.00 C ATOM 195 C VAL A 15 -1.958 9.818 -2.853 1.00 1.00 C ATOM 196 O VAL A 15 -1.283 9.601 -1.847 1.00 1.00 O ATOM 197 CB VAL A 15 -4.222 8.773 -2.459 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.010 10.092 -2.508 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.170 7.637 -2.854 1.00 1.00 C ATOM 0 H VAL A 15 -1.806 7.263 -2.583 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.351 9.095 -4.340 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.851 8.608 -1.447 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.882 10.019 -1.859 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.373 10.909 -2.169 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.334 10.285 -3.531 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.039 7.642 -2.196 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.495 7.776 -3.885 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.652 6.682 -2.763 1.00 1.00 H new ATOM 209 N GLN A 16 -1.839 10.902 -3.608 1.00 1.00 N ATOM 210 CA GLN A 16 -0.880 11.972 -3.368 1.00 1.00 C ATOM 211 C GLN A 16 -1.426 12.989 -2.363 1.00 1.00 C ATOM 212 O GLN A 16 -0.649 13.613 -1.646 1.00 1.00 O ATOM 213 CB GLN A 16 -0.521 12.676 -4.686 1.00 1.00 C ATOM 214 CG GLN A 16 -0.084 11.708 -5.799 1.00 1.00 C ATOM 215 CD GLN A 16 0.522 12.460 -6.981 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.122 12.663 -8.000 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.770 12.882 -6.873 1.00 1.00 N ATOM 0 H GLN A 16 -2.424 11.066 -4.428 1.00 1.00 H new ATOM 0 HA GLN A 16 0.020 11.525 -2.947 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.383 13.247 -5.030 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.281 13.390 -4.501 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.645 11.000 -5.403 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.942 11.127 -6.136 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.296 12.706 -6.017 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.207 13.384 -7.646 1.00 1.00 H new ATOM 226 N GLY A 17 -2.750 13.114 -2.297 1.00 1.00 N ATOM 227 CA GLY A 17 -3.463 14.099 -1.511 1.00 1.00 C ATOM 228 C GLY A 17 -3.593 15.411 -2.292 1.00 1.00 C ATOM 229 O GLY A 17 -3.005 15.551 -3.366 1.00 1.00 O ATOM 0 H GLY A 17 -3.377 12.500 -2.817 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.453 13.722 -1.254 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.936 14.277 -0.574 1.00 1.00 H new ATOM 233 N PRO A 18 -4.366 16.386 -1.790 1.00 1.00 N ATOM 234 CA PRO A 18 -4.665 17.627 -2.510 1.00 1.00 C ATOM 235 C PRO A 18 -3.525 18.663 -2.546 1.00 1.00 C ATOM 236 O PRO A 18 -3.691 19.724 -3.155 1.00 1.00 O ATOM 237 CB PRO A 18 -5.906 18.188 -1.801 1.00 1.00 C ATOM 238 CG PRO A 18 -5.790 17.657 -0.373 1.00 1.00 C ATOM 239 CD PRO A 18 -5.169 16.277 -0.577 1.00 1.00 C ATOM 0 HA PRO A 18 -4.819 17.410 -3.567 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.918 19.278 -1.821 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.825 17.850 -2.279 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.161 18.296 0.247 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.762 17.595 0.116 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.554 15.994 0.277 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.938 15.512 -0.683 1.00 1.00 H new ATOM 247 N CYS A 19 -2.398 18.432 -1.871 1.00 1.00 N ATOM 248 CA CYS A 19 -1.309 19.398 -1.733 1.00 1.00 C ATOM 249 C CYS A 19 -0.490 19.571 -3.017 1.00 1.00 C ATOM 250 O CYS A 19 -0.810 19.040 -4.075 1.00 1.00 O ATOM 251 CB CYS A 19 -0.408 18.989 -0.559 1.00 1.00 C ATOM 252 SG CYS A 19 -1.247 19.046 1.031 1.00 1.00 S ATOM 0 H CYS A 19 -2.214 17.549 -1.395 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.759 20.371 -1.533 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.035 17.979 -0.730 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.460 19.648 -0.529 1.00 1.00 H new ATOM 257 N ARG A 20 0.549 20.408 -2.925 1.00 1.00 N ATOM 258 CA ARG A 20 1.562 20.648 -3.956 1.00 1.00 C ATOM 259 C ARG A 20 2.991 20.592 -3.400 1.00 1.00 C ATOM 260 O ARG A 20 3.946 20.934 -4.088 1.00 1.00 O ATOM 261 CB ARG A 20 1.260 21.926 -4.738 1.00 1.00 C ATOM 262 CG ARG A 20 0.208 21.716 -5.850 1.00 1.00 C ATOM 263 CD ARG A 20 -1.029 22.611 -5.736 1.00 1.00 C ATOM 264 NE ARG A 20 -1.960 22.182 -4.672 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.763 22.983 -3.955 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.696 24.309 -4.081 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.639 22.462 -3.106 1.00 1.00 N ATOM 0 H ARG A 20 0.714 20.964 -2.086 1.00 1.00 H new ATOM 0 HA ARG A 20 1.507 19.827 -4.671 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.905 22.692 -4.049 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.182 22.300 -5.183 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.680 21.893 -6.816 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.112 20.674 -5.837 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.712 23.636 -5.541 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.555 22.616 -6.690 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.996 21.184 -4.463 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -2.028 24.727 -4.729 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.313 24.906 -3.529 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.704 21.450 -2.997 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.248 23.073 -2.562 1.00 1.00 H new ATOM 281 N GLY A 21 3.111 20.261 -2.119 1.00 1.00 N ATOM 282 CA GLY A 21 4.385 20.010 -1.460 1.00 1.00 C ATOM 283 C GLY A 21 4.653 18.545 -1.810 1.00 1.00 C ATOM 284 O GLY A 21 3.686 17.804 -1.988 1.00 1.00 O ATOM 0 H GLY A 21 2.308 20.158 -1.498 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.171 20.667 -1.832 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.323 20.166 -0.383 1.00 1.00 H new ATOM 288 N TRP A 22 5.906 18.089 -1.846 1.00 1.00 N ATOM 289 CA TRP A 22 6.238 16.752 -2.310 1.00 1.00 C ATOM 290 C TRP A 22 7.069 16.015 -1.267 1.00 1.00 C ATOM 291 O TRP A 22 8.219 16.361 -1.010 1.00 1.00 O ATOM 292 CB TRP A 22 6.908 16.868 -3.687 1.00 1.00 C ATOM 293 CG TRP A 22 6.093 17.574 -4.747 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.570 18.555 -5.546 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.673 17.438 -5.106 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.563 19.035 -6.357 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.367 18.393 -6.123 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.593 16.639 -4.664 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.075 18.550 -6.656 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.295 16.782 -5.187 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.034 17.732 -6.188 1.00 1.00 C ATOM 0 H TRP A 22 6.714 18.639 -1.554 1.00 1.00 H new ATOM 0 HA TRP A 22 5.342 16.144 -2.437 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.854 17.396 -3.569 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.145 15.865 -4.043 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.590 18.910 -5.549 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.689 19.776 -7.047 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.770 15.896 -3.901 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.885 19.292 -7.417 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.495 16.158 -4.817 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.039 17.833 -6.595 1.00 1.00 H new ATOM 312 N GLU A 23 6.435 15.017 -0.667 1.00 1.00 N ATOM 313 CA GLU A 23 6.865 14.166 0.434 1.00 1.00 C ATOM 314 C GLU A 23 6.920 12.715 -0.096 1.00 1.00 C ATOM 315 O GLU A 23 5.893 12.215 -0.559 1.00 1.00 O ATOM 316 CB GLU A 23 5.828 14.354 1.565 1.00 1.00 C ATOM 317 CG GLU A 23 5.918 13.377 2.744 1.00 1.00 C ATOM 318 CD GLU A 23 7.139 13.532 3.655 1.00 1.00 C ATOM 319 OE1 GLU A 23 8.191 14.001 3.184 1.00 1.00 O ATOM 320 OE2 GLU A 23 7.032 13.040 4.805 1.00 1.00 O ATOM 0 H GLU A 23 5.499 14.755 -0.976 1.00 1.00 H new ATOM 0 HA GLU A 23 7.853 14.413 0.824 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.927 15.368 1.953 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.831 14.274 1.131 1.00 1.00 H new ATOM 0 HG2 GLU A 23 5.020 13.489 3.352 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.911 12.361 2.349 1.00 1.00 H new ATOM 327 N PRO A 24 8.069 12.015 -0.112 1.00 1.00 N ATOM 328 CA PRO A 24 8.163 10.640 -0.606 1.00 1.00 C ATOM 329 C PRO A 24 7.460 9.656 0.333 1.00 1.00 C ATOM 330 O PRO A 24 7.633 9.668 1.556 1.00 1.00 O ATOM 331 CB PRO A 24 9.664 10.352 -0.709 1.00 1.00 C ATOM 332 CG PRO A 24 10.278 11.254 0.360 1.00 1.00 C ATOM 333 CD PRO A 24 9.367 12.480 0.350 1.00 1.00 C ATOM 0 HA PRO A 24 7.666 10.522 -1.569 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.884 9.301 -0.521 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.050 10.586 -1.701 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.290 10.770 1.336 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.309 11.517 0.121 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.292 12.918 1.345 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.761 13.253 -0.310 1.00 1.00 H new ATOM 341 N ARG A 25 6.685 8.752 -0.257 1.00 1.00 N ATOM 342 CA ARG A 25 6.018 7.636 0.410 1.00 1.00 C ATOM 343 C ARG A 25 6.170 6.406 -0.465 1.00 1.00 C ATOM 344 O ARG A 25 6.791 6.475 -1.526 1.00 1.00 O ATOM 345 CB ARG A 25 4.540 7.972 0.678 1.00 1.00 C ATOM 346 CG ARG A 25 4.357 8.989 1.806 1.00 1.00 C ATOM 347 CD ARG A 25 4.775 8.430 3.169 1.00 1.00 C ATOM 348 NE ARG A 25 4.553 9.415 4.235 1.00 1.00 N ATOM 349 CZ ARG A 25 5.426 10.359 4.612 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.646 10.433 4.091 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.082 11.270 5.513 1.00 1.00 N ATOM 0 H ARG A 25 6.495 8.777 -1.259 1.00 1.00 H new ATOM 0 HA ARG A 25 6.474 7.442 1.381 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.090 8.364 -0.234 1.00 1.00 H new ATOM 0 HB3 ARG A 25 4.004 7.057 0.930 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.944 9.881 1.586 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.312 9.297 1.848 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.208 7.524 3.383 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.828 8.149 3.143 1.00 1.00 H new ATOM 0 HE ARG A 25 3.661 9.378 4.729 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.940 9.760 3.384 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.288 11.163 4.398 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.148 11.254 5.923 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.751 11.986 5.796 1.00 1.00 H new ATOM 365 N TRP A 26 5.635 5.273 -0.029 1.00 1.00 N ATOM 366 CA TRP A 26 5.622 4.040 -0.804 1.00 1.00 C ATOM 367 C TRP A 26 4.174 3.617 -1.021 1.00 1.00 C ATOM 368 O TRP A 26 3.343 3.865 -0.152 1.00 1.00 O ATOM 369 CB TRP A 26 6.434 2.986 -0.043 1.00 1.00 C ATOM 370 CG TRP A 26 7.920 3.142 -0.144 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.665 4.118 0.422 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.851 2.320 -0.897 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.994 3.937 0.093 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.166 2.845 -0.733 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.707 1.186 -1.718 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.284 2.256 -1.343 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.786 0.714 -2.481 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.082 1.198 -2.247 1.00 1.00 C ATOM 0 H TRP A 26 5.192 5.184 0.885 1.00 1.00 H new ATOM 0 HA TRP A 26 6.078 4.171 -1.785 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.150 3.019 1.009 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.161 1.999 -0.416 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.280 4.917 1.038 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.753 4.535 0.419 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.757 0.674 -1.761 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.281 2.609 -1.122 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.618 -0.024 -3.251 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.924 0.758 -2.761 1.00 1.00 H new ATOM 389 N ALA A 27 3.856 3.015 -2.168 1.00 1.00 N ATOM 390 CA ALA A 27 2.536 2.447 -2.427 1.00 1.00 C ATOM 391 C ALA A 27 2.711 1.143 -3.184 1.00 1.00 C ATOM 392 O ALA A 27 3.630 0.998 -4.003 1.00 1.00 O ATOM 393 CB ALA A 27 1.611 3.379 -3.220 1.00 1.00 C ATOM 0 H ALA A 27 4.509 2.908 -2.944 1.00 1.00 H new ATOM 0 HA ALA A 27 2.056 2.289 -1.461 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.649 2.891 -3.375 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.463 4.305 -2.664 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.063 3.605 -4.186 1.00 1.00 H new ATOM 399 N TYR A 28 1.807 0.209 -2.919 1.00 1.00 N ATOM 400 CA TYR A 28 1.746 -1.057 -3.612 1.00 1.00 C ATOM 401 C TYR A 28 1.076 -0.864 -4.962 1.00 1.00 C ATOM 402 O TYR A 28 0.196 -0.020 -5.127 1.00 1.00 O ATOM 403 CB TYR A 28 0.957 -2.071 -2.785 1.00 1.00 C ATOM 404 CG TYR A 28 0.844 -3.415 -3.478 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.947 -4.284 -3.566 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.370 -3.778 -4.084 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.828 -5.523 -4.217 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.507 -5.030 -4.704 1.00 1.00 C ATOM 409 CZ TYR A 28 0.589 -5.912 -4.768 1.00 1.00 C ATOM 410 OH TYR A 28 0.446 -7.147 -5.318 1.00 1.00 O ATOM 0 H TYR A 28 1.087 0.318 -2.204 1.00 1.00 H new ATOM 0 HA TYR A 28 2.759 -1.433 -3.759 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.441 -2.203 -1.818 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.042 -1.680 -2.591 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.892 -3.996 -3.130 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.203 -3.090 -4.073 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.684 -6.177 -4.296 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.455 -5.318 -5.133 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.470 -7.253 -5.650 1.00 1.00 H new ATOM 420 N SER A 29 1.575 -1.543 -5.981 1.00 1.00 N ATOM 421 CA SER A 29 0.990 -1.593 -7.300 1.00 1.00 C ATOM 422 C SER A 29 0.592 -3.041 -7.587 1.00 1.00 C ATOM 423 O SER A 29 1.495 -3.856 -7.790 1.00 1.00 O ATOM 424 CB SER A 29 2.021 -0.973 -8.234 1.00 1.00 C ATOM 425 OG SER A 29 1.932 0.413 -7.968 1.00 1.00 O ATOM 0 H SER A 29 2.430 -2.093 -5.904 1.00 1.00 H new ATOM 0 HA SER A 29 0.068 -1.026 -7.426 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.022 -1.355 -8.034 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.799 -1.194 -9.278 1.00 1.00 H new ATOM 0 HG SER A 29 2.629 0.887 -8.467 1.00 1.00 H new ATOM 431 N PRO A 30 -0.712 -3.366 -7.705 1.00 1.00 N ATOM 432 CA PRO A 30 -1.139 -4.703 -8.104 1.00 1.00 C ATOM 433 C PRO A 30 -0.759 -4.970 -9.560 1.00 1.00 C ATOM 434 O PRO A 30 -0.385 -6.085 -9.900 1.00 1.00 O ATOM 435 CB PRO A 30 -2.656 -4.752 -7.887 1.00 1.00 C ATOM 436 CG PRO A 30 -3.090 -3.288 -7.906 1.00 1.00 C ATOM 437 CD PRO A 30 -1.869 -2.540 -7.376 1.00 1.00 C ATOM 0 HA PRO A 30 -0.649 -5.479 -7.516 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -3.151 -5.323 -8.672 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.907 -5.228 -6.939 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.354 -2.962 -8.912 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.965 -3.122 -7.278 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.787 -1.554 -7.834 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.944 -2.386 -6.300 1.00 1.00 H new ATOM 445 N LEU A 31 -0.769 -3.930 -10.402 1.00 1.00 N ATOM 446 CA LEU A 31 -0.346 -3.987 -11.800 1.00 1.00 C ATOM 447 C LEU A 31 1.152 -4.277 -11.951 1.00 1.00 C ATOM 448 O LEU A 31 1.594 -4.603 -13.046 1.00 1.00 O ATOM 449 CB LEU A 31 -0.720 -2.684 -12.510 1.00 1.00 C ATOM 450 CG LEU A 31 -2.211 -2.666 -12.895 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.608 -1.235 -13.232 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.530 -3.566 -14.098 1.00 1.00 C ATOM 0 H LEU A 31 -1.081 -3.001 -10.119 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.872 -4.819 -12.268 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.499 -1.837 -11.860 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.109 -2.567 -13.405 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.774 -3.051 -12.045 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.662 -1.205 -13.507 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.441 -0.597 -12.364 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.005 -0.877 -14.067 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.596 -3.511 -14.321 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.960 -3.231 -14.965 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.261 -4.596 -13.863 1.00 1.00 H new ATOM 464 N LEU A 32 1.933 -4.137 -10.876 1.00 1.00 N ATOM 465 CA LEU A 32 3.348 -4.492 -10.819 1.00 1.00 C ATOM 466 C LEU A 32 3.576 -5.660 -9.854 1.00 1.00 C ATOM 467 O LEU A 32 4.702 -6.129 -9.719 1.00 1.00 O ATOM 468 CB LEU A 32 4.124 -3.259 -10.337 1.00 1.00 C ATOM 469 CG LEU A 32 4.355 -2.214 -11.443 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.805 -0.885 -10.824 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.413 -2.672 -12.454 1.00 1.00 C ATOM 0 H LEU A 32 1.583 -3.761 -9.995 1.00 1.00 H new ATOM 0 HA LEU A 32 3.691 -4.802 -11.806 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.579 -2.794 -9.515 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.088 -3.577 -9.940 1.00 1.00 H new ATOM 0 HG LEU A 32 3.409 -2.088 -11.969 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.966 -0.152 -11.614 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.035 -0.522 -10.143 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.734 -1.036 -10.274 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.544 -1.904 -13.217 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.360 -2.838 -11.940 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.088 -3.600 -12.925 1.00 1.00 H new ATOM 483 N GLN A 33 2.513 -6.104 -9.174 1.00 1.00 N ATOM 484 CA GLN A 33 2.464 -7.094 -8.115 1.00 1.00 C ATOM 485 C GLN A 33 3.539 -6.796 -7.052 1.00 1.00 C ATOM 486 O GLN A 33 4.079 -7.709 -6.424 1.00 1.00 O ATOM 487 CB GLN A 33 2.507 -8.509 -8.724 1.00 1.00 C ATOM 488 CG GLN A 33 1.940 -9.551 -7.746 1.00 1.00 C ATOM 489 CD GLN A 33 2.881 -10.726 -7.484 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.609 -11.856 -7.868 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.995 -10.493 -6.810 1.00 1.00 N ATOM 0 H GLN A 33 1.583 -5.739 -9.378 1.00 1.00 H new ATOM 0 HA GLN A 33 1.520 -7.041 -7.573 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.934 -8.527 -9.651 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.535 -8.767 -8.979 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.713 -9.061 -6.799 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.999 -9.932 -8.141 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.212 -9.548 -6.495 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.637 -11.259 -6.606 1.00 1.00 H new ATOM 500 N GLN A 34 3.878 -5.516 -6.857 1.00 1.00 N ATOM 501 CA GLN A 34 4.970 -5.090 -5.988 1.00 1.00 C ATOM 502 C GLN A 34 4.805 -3.603 -5.695 1.00 1.00 C ATOM 503 O GLN A 34 3.986 -2.905 -6.294 1.00 1.00 O ATOM 504 CB GLN A 34 6.311 -5.377 -6.701 1.00 1.00 C ATOM 505 CG GLN A 34 7.645 -5.158 -5.963 1.00 1.00 C ATOM 506 CD GLN A 34 7.662 -5.534 -4.486 1.00 1.00 C ATOM 507 OE1 GLN A 34 7.711 -4.644 -3.644 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.635 -6.803 -4.131 1.00 1.00 N ATOM 0 H GLN A 34 3.392 -4.740 -7.307 1.00 1.00 H new ATOM 0 HA GLN A 34 4.958 -5.634 -5.043 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.288 -6.418 -7.025 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.336 -4.763 -7.602 1.00 1.00 H new ATOM 0 HG2 GLN A 34 8.418 -5.733 -6.473 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.919 -4.107 -6.053 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.594 -7.531 -4.844 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.655 -7.057 -3.143 1.00 1.00 H new ATOM 517 N CYS A 35 5.615 -3.110 -4.777 1.00 1.00 N ATOM 518 CA CYS A 35 5.611 -1.756 -4.276 1.00 1.00 C ATOM 519 C CYS A 35 6.634 -0.891 -4.974 1.00 1.00 C ATOM 520 O CYS A 35 7.634 -1.370 -5.511 1.00 1.00 O ATOM 521 CB CYS A 35 5.947 -1.788 -2.791 1.00 1.00 C ATOM 522 SG CYS A 35 4.559 -2.299 -1.781 1.00 1.00 S ATOM 0 H CYS A 35 6.336 -3.682 -4.337 1.00 1.00 H new ATOM 0 HA CYS A 35 4.623 -1.332 -4.458 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.782 -2.469 -2.626 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.276 -0.798 -2.475 1.00 1.00 H new ATOM 527 N HIS A 36 6.398 0.416 -4.911 1.00 1.00 N ATOM 528 CA HIS A 36 7.348 1.403 -5.408 1.00 1.00 C ATOM 529 C HIS A 36 7.203 2.729 -4.650 1.00 1.00 C ATOM 530 O HIS A 36 6.110 3.017 -4.154 1.00 1.00 O ATOM 531 CB HIS A 36 7.166 1.588 -6.929 1.00 1.00 C ATOM 532 CG HIS A 36 5.835 2.170 -7.351 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.488 3.509 -7.268 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.763 1.485 -7.862 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.222 3.636 -7.703 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.775 2.423 -8.079 1.00 1.00 N ATOM 0 H HIS A 36 5.548 0.818 -4.516 1.00 1.00 H new ATOM 0 HA HIS A 36 8.362 1.043 -5.231 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.961 2.236 -7.298 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.292 0.620 -7.414 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.087 4.265 -6.936 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.704 0.424 -8.056 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.658 4.556 -7.744 1.00 1.00 H new ATOM 545 N PRO A 37 8.268 3.548 -4.562 1.00 1.00 N ATOM 546 CA PRO A 37 8.184 4.889 -3.984 1.00 1.00 C ATOM 547 C PRO A 37 7.221 5.752 -4.811 1.00 1.00 C ATOM 548 O PRO A 37 6.972 5.433 -5.982 1.00 1.00 O ATOM 549 CB PRO A 37 9.599 5.477 -4.058 1.00 1.00 C ATOM 550 CG PRO A 37 10.513 4.271 -4.253 1.00 1.00 C ATOM 551 CD PRO A 37 9.636 3.228 -4.937 1.00 1.00 C ATOM 0 HA PRO A 37 7.816 4.859 -2.958 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.692 6.181 -4.885 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.850 6.020 -3.147 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.378 4.525 -4.866 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.894 3.905 -3.300 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.762 3.261 -6.019 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.904 2.221 -4.616 1.00 1.00 H new ATOM 559 N PHE A 38 6.708 6.858 -4.271 1.00 1.00 N ATOM 560 CA PHE A 38 5.892 7.798 -5.023 1.00 1.00 C ATOM 561 C PHE A 38 5.929 9.151 -4.319 1.00 1.00 C ATOM 562 O PHE A 38 6.388 9.252 -3.181 1.00 1.00 O ATOM 563 CB PHE A 38 4.456 7.274 -5.214 1.00 1.00 C ATOM 564 CG PHE A 38 3.501 7.450 -4.047 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.525 6.570 -2.948 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.544 8.481 -4.088 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.577 6.708 -1.917 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.610 8.622 -3.053 1.00 1.00 C ATOM 569 CZ PHE A 38 1.616 7.730 -1.969 1.00 1.00 C ATOM 0 H PHE A 38 6.850 7.123 -3.296 1.00 1.00 H new ATOM 0 HA PHE A 38 6.300 7.915 -6.027 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.026 7.772 -6.083 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.511 6.211 -5.450 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.270 5.790 -2.896 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.529 9.167 -4.922 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.589 6.024 -1.081 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.883 9.420 -3.089 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.886 7.829 -1.180 1.00 1.00 H new ATOM 579 N VAL A 39 5.457 10.182 -5.015 1.00 1.00 N ATOM 580 CA VAL A 39 5.388 11.541 -4.513 1.00 1.00 C ATOM 581 C VAL A 39 3.997 11.729 -3.910 1.00 1.00 C ATOM 582 O VAL A 39 2.996 11.676 -4.625 1.00 1.00 O ATOM 583 CB VAL A 39 5.700 12.512 -5.671 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.374 13.955 -5.294 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.183 12.413 -6.066 1.00 1.00 C ATOM 0 H VAL A 39 5.104 10.087 -5.967 1.00 1.00 H new ATOM 0 HA VAL A 39 6.122 11.746 -3.734 1.00 1.00 H new ATOM 0 HB VAL A 39 5.074 12.225 -6.516 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.606 14.611 -6.133 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.315 14.037 -5.051 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.968 14.248 -4.429 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.389 13.103 -6.884 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.806 12.670 -5.209 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.407 11.395 -6.385 1.00 1.00 H new ATOM 595 N TYR A 40 3.947 11.925 -2.601 1.00 1.00 N ATOM 596 CA TYR A 40 2.783 12.247 -1.792 1.00 1.00 C ATOM 597 C TYR A 40 2.911 13.715 -1.352 1.00 1.00 C ATOM 598 O TYR A 40 3.901 14.361 -1.693 1.00 1.00 O ATOM 599 CB TYR A 40 2.732 11.197 -0.673 1.00 1.00 C ATOM 600 CG TYR A 40 1.956 11.534 0.574 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.550 11.526 0.583 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.668 11.825 1.748 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.138 11.781 1.781 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.991 12.023 2.955 1.00 1.00 C ATOM 605 CZ TYR A 40 0.579 12.000 2.978 1.00 1.00 C ATOM 606 OH TYR A 40 -0.072 12.220 4.145 1.00 1.00 O ATOM 0 H TYR A 40 4.790 11.857 -2.031 1.00 1.00 H new ATOM 0 HA TYR A 40 1.825 12.192 -2.308 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.312 10.282 -1.091 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.757 10.972 -0.379 1.00 1.00 H new ATOM 0 HD1 TYR A 40 0.002 11.325 -0.326 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.745 11.896 1.719 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.218 11.810 1.787 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.545 12.193 3.866 1.00 1.00 H new ATOM 0 HH TYR A 40 -0.906 12.703 3.968 1.00 1.00 H new ATOM 616 N GLY A 41 1.924 14.268 -0.642 1.00 1.00 N ATOM 617 CA GLY A 41 1.886 15.684 -0.293 1.00 1.00 C ATOM 618 C GLY A 41 1.680 16.022 1.181 1.00 1.00 C ATOM 619 O GLY A 41 1.483 17.193 1.492 1.00 1.00 O ATOM 0 H GLY A 41 1.125 13.739 -0.292 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.821 16.140 -0.619 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.086 16.154 -0.865 1.00 1.00 H new ATOM 623 N GLY A 42 1.704 15.048 2.093 1.00 1.00 N ATOM 624 CA GLY A 42 1.643 15.274 3.542 1.00 1.00 C ATOM 625 C GLY A 42 0.232 15.439 4.106 1.00 1.00 C ATOM 626 O GLY A 42 0.003 15.109 5.266 1.00 1.00 O ATOM 0 H GLY A 42 1.768 14.061 1.843 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.125 14.437 4.047 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.221 16.166 3.781 1.00 1.00 H new ATOM 630 N CYS A 43 -0.702 15.943 3.305 1.00 1.00 N ATOM 631 CA CYS A 43 -2.123 16.052 3.615 1.00 1.00 C ATOM 632 C CYS A 43 -2.818 14.700 3.389 1.00 1.00 C ATOM 633 O CYS A 43 -2.158 13.677 3.196 1.00 1.00 O ATOM 634 CB CYS A 43 -2.739 17.196 2.803 1.00 1.00 C ATOM 635 SG CYS A 43 -2.239 17.282 1.075 1.00 1.00 S ATOM 0 H CYS A 43 -0.477 16.304 2.378 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.265 16.298 4.667 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.824 17.103 2.844 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.481 18.139 3.285 1.00 1.00 H new ATOM 640 N GLU A 44 -4.145 14.695 3.502 1.00 1.00 N ATOM 641 CA GLU A 44 -5.070 13.575 3.342 1.00 1.00 C ATOM 642 C GLU A 44 -4.612 12.575 2.271 1.00 1.00 C ATOM 643 O GLU A 44 -4.264 12.953 1.150 1.00 1.00 O ATOM 644 CB GLU A 44 -6.473 14.083 2.972 1.00 1.00 C ATOM 645 CG GLU A 44 -7.048 15.110 3.957 1.00 1.00 C ATOM 646 CD GLU A 44 -6.536 16.526 3.666 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.992 17.134 2.673 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.596 16.944 4.378 1.00 1.00 O ATOM 0 H GLU A 44 -4.646 15.554 3.729 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.092 13.059 4.302 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.435 14.530 1.979 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.152 13.232 2.913 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.136 15.098 3.900 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.779 14.828 4.975 1.00 1.00 H new ATOM 655 N GLY A 45 -4.674 11.284 2.588 1.00 1.00 N ATOM 656 CA GLY A 45 -4.397 10.192 1.672 1.00 1.00 C ATOM 657 C GLY A 45 -5.147 8.955 2.152 1.00 1.00 C ATOM 658 O GLY A 45 -5.650 8.933 3.276 1.00 1.00 O ATOM 0 H GLY A 45 -4.928 10.964 3.523 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.710 10.456 0.662 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.326 9.994 1.632 1.00 1.00 H new ATOM 662 N ASN A 46 -5.212 7.920 1.311 1.00 1.00 N ATOM 663 CA ASN A 46 -5.868 6.664 1.671 1.00 1.00 C ATOM 664 C ASN A 46 -4.814 5.701 2.226 1.00 1.00 C ATOM 665 O ASN A 46 -3.627 6.012 2.288 1.00 1.00 O ATOM 666 CB ASN A 46 -6.564 5.986 0.477 1.00 1.00 C ATOM 667 CG ASN A 46 -7.626 6.781 -0.275 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.711 7.996 -0.202 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.454 6.101 -1.057 1.00 1.00 N ATOM 0 H ASN A 46 -4.815 7.929 0.371 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.635 6.899 2.409 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.794 5.696 -0.238 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.027 5.067 0.837 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.164 6.594 -1.599 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.381 5.085 -1.116 1.00 1.00 H new ATOM 676 N GLY A 47 -5.251 4.478 2.535 1.00 1.00 N ATOM 677 CA GLY A 47 -4.453 3.449 3.189 1.00 1.00 C ATOM 678 C GLY A 47 -3.310 2.885 2.346 1.00 1.00 C ATOM 679 O GLY A 47 -2.439 2.231 2.910 1.00 1.00 O ATOM 0 H GLY A 47 -6.201 4.171 2.328 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.037 3.862 4.108 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.111 2.629 3.477 1.00 1.00 H new ATOM 683 N ASN A 48 -3.285 3.088 1.020 1.00 1.00 N ATOM 684 CA ASN A 48 -2.133 2.676 0.216 1.00 1.00 C ATOM 685 C ASN A 48 -1.115 3.814 0.261 1.00 1.00 C ATOM 686 O ASN A 48 -0.923 4.549 -0.714 1.00 1.00 O ATOM 687 CB ASN A 48 -2.502 2.260 -1.219 1.00 1.00 C ATOM 688 CG ASN A 48 -1.297 1.634 -1.925 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.222 1.472 -1.366 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.427 1.226 -3.168 1.00 1.00 N ATOM 0 H ASN A 48 -4.038 3.528 0.492 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.701 1.770 0.640 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.327 1.548 -1.196 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.847 3.130 -1.778 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.641 0.785 -3.645 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.314 1.350 -3.655 1.00 1.00 H new ATOM 697 N ASN A 49 -0.533 4.009 1.441 1.00 1.00 N ATOM 698 CA ASN A 49 0.468 5.016 1.737 1.00 1.00 C ATOM 699 C ASN A 49 1.337 4.400 2.826 1.00 1.00 C ATOM 700 O ASN A 49 0.874 4.178 3.943 1.00 1.00 O ATOM 701 CB ASN A 49 -0.224 6.304 2.209 1.00 1.00 C ATOM 702 CG ASN A 49 0.751 7.464 2.328 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.769 7.389 3.003 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.469 8.568 1.655 1.00 1.00 N ATOM 0 H ASN A 49 -0.762 3.437 2.254 1.00 1.00 H new ATOM 0 HA ASN A 49 1.071 5.291 0.872 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.017 6.567 1.509 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.698 6.128 3.175 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.103 9.366 1.696 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.382 8.621 1.095 1.00 1.00 H new ATOM 711 N PHE A 50 2.595 4.124 2.499 1.00 1.00 N ATOM 712 CA PHE A 50 3.531 3.415 3.353 1.00 1.00 C ATOM 713 C PHE A 50 4.731 4.284 3.658 1.00 1.00 C ATOM 714 O PHE A 50 5.038 5.241 2.936 1.00 1.00 O ATOM 715 CB PHE A 50 3.846 2.057 2.708 1.00 1.00 C ATOM 716 CG PHE A 50 2.577 1.221 2.637 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.915 0.853 3.824 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.978 0.929 1.398 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.666 0.215 3.777 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.750 0.245 1.352 1.00 1.00 C ATOM 721 CZ PHE A 50 0.079 -0.080 2.539 1.00 1.00 C ATOM 0 H PHE A 50 3.000 4.398 1.604 1.00 1.00 H new ATOM 0 HA PHE A 50 3.102 3.198 4.331 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.254 2.204 1.708 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.606 1.534 3.289 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.373 1.064 4.779 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.462 1.231 0.481 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.158 -0.048 4.693 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.323 -0.031 0.399 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.889 -0.557 2.500 1.00 1.00 H new ATOM 731 N HIS A 51 5.508 3.851 4.649 1.00 1.00 N ATOM 732 CA HIS A 51 6.613 4.638 5.173 1.00 1.00 C ATOM 733 C HIS A 51 7.899 4.263 4.449 1.00 1.00 C ATOM 734 O HIS A 51 8.833 5.059 4.397 1.00 1.00 O ATOM 735 CB HIS A 51 6.959 4.143 6.610 1.00 1.00 C ATOM 736 CG HIS A 51 5.853 3.724 7.551 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.874 2.520 8.246 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.648 4.335 7.772 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.687 2.400 8.869 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.932 3.490 8.606 1.00 1.00 N ATOM 0 H HIS A 51 5.387 2.948 5.107 1.00 1.00 H new ATOM 0 HA HIS A 51 6.322 5.685 5.091 1.00 1.00 H new ATOM 0 HB2 HIS A 51 7.636 3.295 6.507 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.519 4.939 7.101 1.00 1.00 H new ATOM 0 HD1 HIS A 51 6.645 1.853 8.278 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.321 5.285 7.376 1.00 1.00 H new ATOM 0 HE1 HIS A 51 4.385 1.564 9.483 1.00 1.00 H new ATOM 749 N SER A 52 7.930 3.074 3.857 1.00 1.00 N ATOM 750 CA SER A 52 9.131 2.518 3.268 1.00 1.00 C ATOM 751 C SER A 52 8.735 1.254 2.507 1.00 1.00 C ATOM 752 O SER A 52 7.548 0.932 2.392 1.00 1.00 O ATOM 753 CB SER A 52 10.065 2.188 4.463 1.00 1.00 C ATOM 754 OG SER A 52 9.269 1.664 5.510 1.00 1.00 O ATOM 0 H SER A 52 7.113 2.469 3.775 1.00 1.00 H new ATOM 0 HA SER A 52 9.630 3.192 2.572 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.825 1.466 4.164 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.590 3.084 4.795 1.00 1.00 H new ATOM 0 HG SER A 52 9.840 1.442 6.275 1.00 1.00 H new ATOM 760 N ARG A 53 9.732 0.532 1.984 1.00 1.00 N ATOM 761 CA ARG A 53 9.507 -0.761 1.352 1.00 1.00 C ATOM 762 C ARG A 53 8.837 -1.700 2.358 1.00 1.00 C ATOM 763 O ARG A 53 7.840 -2.299 2.010 1.00 1.00 O ATOM 764 CB ARG A 53 10.823 -1.318 0.810 1.00 1.00 C ATOM 765 CG ARG A 53 10.614 -2.602 0.003 1.00 1.00 C ATOM 766 CD ARG A 53 9.893 -2.388 -1.340 1.00 1.00 C ATOM 767 NE ARG A 53 9.891 -3.610 -2.166 1.00 1.00 N ATOM 768 CZ ARG A 53 10.941 -4.321 -2.597 1.00 1.00 C ATOM 769 NH1 ARG A 53 12.148 -3.758 -2.679 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.790 -5.587 -2.961 1.00 1.00 N ATOM 0 H ARG A 53 10.708 0.829 1.989 1.00 1.00 H new ATOM 0 HA ARG A 53 8.837 -0.656 0.498 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.302 -0.568 0.180 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.501 -1.518 1.640 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.584 -3.062 -0.187 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.039 -3.307 0.604 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.866 -2.074 -1.154 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.379 -1.581 -1.888 1.00 1.00 H new ATOM 0 HE ARG A 53 8.973 -3.958 -2.444 1.00 1.00 H new ATOM 0 HH11 ARG A 53 12.274 -2.782 -2.413 1.00 1.00 H new ATOM 0 HH12 ARG A 53 12.944 -4.304 -3.008 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.870 -6.025 -2.914 1.00 1.00 H new ATOM 0 HH22 ARG A 53 11.594 -6.123 -3.288 1.00 1.00 H new ATOM 784 N GLU A 54 9.351 -1.758 3.585 1.00 1.00 N ATOM 785 CA GLU A 54 8.836 -2.472 4.756 1.00 1.00 C ATOM 786 C GLU A 54 7.330 -2.525 4.924 1.00 1.00 C ATOM 787 O GLU A 54 6.734 -3.575 4.726 1.00 1.00 O ATOM 788 CB GLU A 54 9.508 -1.689 5.914 1.00 1.00 C ATOM 789 CG GLU A 54 8.963 -1.666 7.362 1.00 1.00 C ATOM 790 CD GLU A 54 8.670 -0.183 7.730 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.652 0.573 7.904 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.508 0.300 7.630 1.00 1.00 O ATOM 0 H GLU A 54 10.215 -1.263 3.807 1.00 1.00 H new ATOM 0 HA GLU A 54 9.067 -3.535 4.691 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.532 -2.056 5.978 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.562 -0.650 5.590 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.056 -2.266 7.440 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.690 -2.095 8.052 1.00 1.00 H new ATOM 799 N SER A 55 6.713 -1.386 5.182 1.00 1.00 N ATOM 800 CA SER A 55 5.277 -1.313 5.431 1.00 1.00 C ATOM 801 C SER A 55 4.464 -1.663 4.192 1.00 1.00 C ATOM 802 O SER A 55 3.368 -2.211 4.264 1.00 1.00 O ATOM 803 CB SER A 55 4.933 0.008 6.118 1.00 1.00 C ATOM 804 OG SER A 55 5.707 1.091 5.618 1.00 1.00 O ATOM 0 H SER A 55 7.189 -0.485 5.226 1.00 1.00 H new ATOM 0 HA SER A 55 4.979 -2.087 6.139 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.874 0.224 5.976 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.097 -0.089 7.191 1.00 1.00 H new ATOM 0 HG SER A 55 6.466 1.254 6.216 1.00 1.00 H new ATOM 810 N CYS A 56 5.009 -1.308 3.038 1.00 1.00 N ATOM 811 CA CYS A 56 4.376 -1.604 1.784 1.00 1.00 C ATOM 812 C CYS A 56 4.388 -3.089 1.501 1.00 1.00 C ATOM 813 O CYS A 56 3.351 -3.619 1.116 1.00 1.00 O ATOM 814 CB CYS A 56 5.138 -0.839 0.712 1.00 1.00 C ATOM 815 SG CYS A 56 4.193 -0.581 -0.790 1.00 1.00 S ATOM 0 H CYS A 56 5.896 -0.811 2.956 1.00 1.00 H new ATOM 0 HA CYS A 56 3.329 -1.303 1.804 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.440 0.129 1.113 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.051 -1.382 0.469 1.00 1.00 H new ATOM 820 N GLU A 57 5.539 -3.740 1.670 1.00 1.00 N ATOM 821 CA GLU A 57 5.623 -5.176 1.448 1.00 1.00 C ATOM 822 C GLU A 57 4.783 -5.906 2.485 1.00 1.00 C ATOM 823 O GLU A 57 4.183 -6.911 2.130 1.00 1.00 O ATOM 824 CB GLU A 57 7.062 -5.689 1.304 1.00 1.00 C ATOM 825 CG GLU A 57 7.592 -5.264 -0.076 1.00 1.00 C ATOM 826 CD GLU A 57 8.815 -6.052 -0.547 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.931 -5.788 -0.052 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.709 -6.747 -1.588 1.00 1.00 O ATOM 0 H GLU A 57 6.413 -3.299 1.956 1.00 1.00 H new ATOM 0 HA GLU A 57 5.191 -5.403 0.473 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.691 -5.280 2.095 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.090 -6.774 1.403 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.795 -5.379 -0.810 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.846 -4.205 -0.045 1.00 1.00 H new ATOM 835 N ASP A 58 4.697 -5.389 3.716 1.00 1.00 N ATOM 836 CA ASP A 58 3.813 -5.917 4.755 1.00 1.00 C ATOM 837 C ASP A 58 2.359 -5.827 4.272 1.00 1.00 C ATOM 838 O ASP A 58 1.587 -6.767 4.478 1.00 1.00 O ATOM 839 CB ASP A 58 4.025 -5.152 6.067 1.00 1.00 C ATOM 840 CG ASP A 58 3.086 -5.622 7.180 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.280 -6.766 7.651 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.244 -4.797 7.603 1.00 1.00 O ATOM 0 H ASP A 58 5.246 -4.584 4.019 1.00 1.00 H new ATOM 0 HA ASP A 58 4.046 -6.964 4.948 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.058 -5.275 6.392 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.870 -4.087 5.892 1.00 1.00 H new ATOM 847 N ALA A 59 1.978 -4.751 3.556 1.00 1.00 N ATOM 848 CA ALA A 59 0.646 -4.712 2.970 1.00 1.00 C ATOM 849 C ALA A 59 0.528 -5.784 1.875 1.00 1.00 C ATOM 850 O ALA A 59 -0.331 -6.662 1.977 1.00 1.00 O ATOM 851 CB ALA A 59 0.308 -3.310 2.464 1.00 1.00 C ATOM 0 H ALA A 59 2.558 -3.930 3.380 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.093 -4.943 3.737 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.693 -3.311 2.031 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.344 -2.605 3.295 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.031 -3.013 1.705 1.00 1.00 H new ATOM 857 N CYS A 60 1.320 -5.694 0.801 1.00 1.00 N ATOM 858 CA CYS A 60 1.438 -6.673 -0.271 1.00 1.00 C ATOM 859 C CYS A 60 2.799 -6.540 -0.974 1.00 1.00 C ATOM 860 O CYS A 60 3.345 -5.442 -1.029 1.00 1.00 O ATOM 861 CB CYS A 60 0.310 -6.507 -1.298 1.00 1.00 C ATOM 862 SG CYS A 60 -1.297 -7.255 -0.906 1.00 1.00 S ATOM 0 H CYS A 60 1.928 -4.888 0.654 1.00 1.00 H new ATOM 0 HA CYS A 60 1.359 -7.664 0.176 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.154 -5.440 -1.457 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.653 -6.924 -2.245 1.00 1.00 H new ATOM 867 N PRO A 61 3.292 -7.568 -1.691 1.00 1.00 N ATOM 868 CA PRO A 61 2.615 -8.819 -1.999 1.00 1.00 C ATOM 869 C PRO A 61 2.737 -9.841 -0.860 1.00 1.00 C ATOM 870 O PRO A 61 3.801 -10.411 -0.630 1.00 1.00 O ATOM 871 CB PRO A 61 3.281 -9.306 -3.291 1.00 1.00 C ATOM 872 CG PRO A 61 4.722 -8.804 -3.161 1.00 1.00 C ATOM 873 CD PRO A 61 4.573 -7.496 -2.384 1.00 1.00 C ATOM 0 HA PRO A 61 1.540 -8.683 -2.121 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.241 -10.392 -3.379 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.791 -8.896 -4.174 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.350 -9.518 -2.628 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.181 -8.642 -4.136 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.391 -7.371 -1.675 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.602 -6.640 -3.058 1.00 1.00 H new