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= -0.244 X(o=0.98,f=1.1) USER MOD Set 1.2: A 52 SER OG : rot -119:sc= 0.319 USER MOD Set 1.3: A 55 SER OG : rot -72:sc= 0.909 USER MOD Set 2.1: A 29 SER OG : rot 156:sc= 0.657 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.8 K(o=2.5,f=-10!) USER MOD Single : A 16 GLN : amide:sc= 0.729 K(o=0.73,f=-2.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.922 K(o=0.92,f=-3.8!) USER MOD Single : A 40 TYR OH : rot -44:sc= 1.05 USER MOD Single : A 46 ASN : amide:sc= 0.223 K(o=0.22,f=-1.1) USER MOD Single : A 48 ASN : amide:sc= 0.771 K(o=0.77,f=-7!) USER MOD Single : A 49 ASN : amide:sc= 1.36 K(o=1.4,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.335 -1.600 1.799 1.00 1.00 N ATOM 115 CA ALA A 9 -4.798 -0.476 1.070 1.00 1.00 C ATOM 116 C ALA A 9 -3.979 -0.928 -0.138 1.00 1.00 C ATOM 117 O ALA A 9 -3.927 -0.186 -1.113 1.00 1.00 O ATOM 118 CB ALA A 9 -3.963 0.383 2.012 1.00 1.00 C ATOM 0 HA ALA A 9 -5.626 0.118 0.683 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -3.556 1.233 1.465 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.590 0.743 2.828 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.145 -0.212 2.419 1.00 1.00 H new ATOM 124 N CYS A 10 -3.411 -2.139 -0.118 1.00 1.00 N ATOM 125 CA CYS A 10 -2.719 -2.720 -1.265 1.00 1.00 C ATOM 126 C CYS A 10 -3.514 -2.581 -2.563 1.00 1.00 C ATOM 127 O CYS A 10 -2.961 -2.199 -3.594 1.00 1.00 O ATOM 128 CB CYS A 10 -2.471 -4.209 -0.992 1.00 1.00 C ATOM 129 SG CYS A 10 -2.184 -5.288 -2.423 1.00 1.00 S ATOM 0 H CYS A 10 -3.421 -2.745 0.703 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.782 -2.178 -1.394 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -1.608 -4.290 -0.331 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.330 -4.598 -0.445 1.00 1.00 H new ATOM 134 N VAL A 11 -4.814 -2.880 -2.531 1.00 1.00 N ATOM 135 CA VAL A 11 -5.622 -2.918 -3.749 1.00 1.00 C ATOM 136 C VAL A 11 -6.287 -1.554 -4.030 1.00 1.00 C ATOM 137 O VAL A 11 -7.007 -1.401 -5.015 1.00 1.00 O ATOM 138 CB VAL A 11 -6.527 -4.174 -3.713 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.234 -4.458 -5.049 1.00 1.00 C ATOM 140 CG2 VAL A 11 -5.745 -5.449 -3.339 1.00 1.00 C ATOM 0 H VAL A 11 -5.328 -3.099 -1.677 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.010 -3.049 -4.641 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.269 -3.938 -2.950 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -7.851 -5.351 -4.952 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -7.864 -3.609 -5.315 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -6.489 -4.615 -5.829 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -6.424 -6.302 -3.327 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -4.958 -5.622 -4.073 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -5.300 -5.326 -2.352 1.00 1.00 H new ATOM 150 N LEU A 12 -6.121 -0.564 -3.150 1.00 1.00 N ATOM 151 CA LEU A 12 -6.622 0.796 -3.319 1.00 1.00 C ATOM 152 C LEU A 12 -5.582 1.648 -4.050 1.00 1.00 C ATOM 153 O LEU A 12 -4.396 1.553 -3.753 1.00 1.00 O ATOM 154 CB LEU A 12 -7.025 1.311 -1.934 1.00 1.00 C ATOM 155 CG LEU A 12 -7.131 2.810 -1.617 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.494 3.406 -1.998 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.993 2.974 -0.094 1.00 1.00 C ATOM 0 H LEU A 12 -5.617 -0.694 -2.273 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.508 0.842 -3.952 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.997 0.873 -1.708 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.313 0.890 -1.224 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.356 3.322 -2.187 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.509 4.467 -1.750 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.660 3.281 -3.068 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.282 2.894 -1.446 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -7.064 4.030 0.166 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.790 2.423 0.405 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -6.027 2.585 0.228 1.00 1.00 H new ATOM 169 N PRO A 13 -5.984 2.482 -5.020 1.00 1.00 N ATOM 170 CA PRO A 13 -5.090 3.417 -5.692 1.00 1.00 C ATOM 171 C PRO A 13 -4.357 4.346 -4.714 1.00 1.00 C ATOM 172 O PRO A 13 -4.846 4.622 -3.616 1.00 1.00 O ATOM 173 CB PRO A 13 -5.985 4.229 -6.635 1.00 1.00 C ATOM 174 CG PRO A 13 -7.188 3.319 -6.890 1.00 1.00 C ATOM 175 CD PRO A 13 -7.311 2.504 -5.603 1.00 1.00 C ATOM 0 HA PRO A 13 -4.303 2.878 -6.220 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.289 5.172 -6.181 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.467 4.474 -7.563 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.092 3.896 -7.085 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.027 2.677 -7.756 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.030 2.957 -4.921 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.663 1.494 -5.812 1.00 1.00 H new ATOM 183 N ALA A 14 -3.213 4.879 -5.141 1.00 1.00 N ATOM 184 CA ALA A 14 -2.451 5.882 -4.405 1.00 1.00 C ATOM 185 C ALA A 14 -2.840 7.253 -4.964 1.00 1.00 C ATOM 186 O ALA A 14 -3.123 7.369 -6.158 1.00 1.00 O ATOM 187 CB ALA A 14 -0.951 5.624 -4.588 1.00 1.00 C ATOM 0 H ALA A 14 -2.782 4.618 -6.028 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.669 5.839 -3.338 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.383 6.374 -4.038 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.704 4.632 -4.210 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.698 5.682 -5.647 1.00 1.00 H new ATOM 193 N VAL A 15 -2.811 8.294 -4.132 1.00 1.00 N ATOM 194 CA VAL A 15 -3.121 9.672 -4.510 1.00 1.00 C ATOM 195 C VAL A 15 -2.105 10.562 -3.799 1.00 1.00 C ATOM 196 O VAL A 15 -1.645 10.234 -2.706 1.00 1.00 O ATOM 197 CB VAL A 15 -4.586 10.003 -4.135 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.935 11.497 -4.192 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.569 9.251 -5.048 1.00 1.00 C ATOM 0 H VAL A 15 -2.564 8.198 -3.147 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.045 9.834 -5.585 1.00 1.00 H new ATOM 0 HB VAL A 15 -4.681 9.682 -3.098 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.980 11.637 -3.915 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.298 12.046 -3.498 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -4.775 11.870 -5.204 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.592 9.500 -4.765 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.398 9.542 -6.084 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.415 8.177 -4.943 1.00 1.00 H new ATOM 209 N GLN A 16 -1.748 11.679 -4.437 1.00 1.00 N ATOM 210 CA GLN A 16 -0.779 12.625 -3.891 1.00 1.00 C ATOM 211 C GLN A 16 -1.403 13.517 -2.822 1.00 1.00 C ATOM 212 O GLN A 16 -0.780 13.776 -1.797 1.00 1.00 O ATOM 213 CB GLN A 16 -0.238 13.587 -4.957 1.00 1.00 C ATOM 214 CG GLN A 16 0.421 12.963 -6.186 1.00 1.00 C ATOM 215 CD GLN A 16 1.295 14.038 -6.823 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.792 14.997 -7.414 1.00 1.00 O ATOM 217 NE2 GLN A 16 2.595 13.955 -6.612 1.00 1.00 N ATOM 0 H GLN A 16 -2.124 11.951 -5.346 1.00 1.00 H new ATOM 0 HA GLN A 16 0.017 12.002 -3.484 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.062 14.214 -5.297 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.488 14.246 -4.481 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.020 12.097 -5.904 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.333 12.613 -6.891 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.981 13.149 -6.120 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.213 14.697 -6.941 1.00 1.00 H new ATOM 226 N GLY A 17 -2.605 14.003 -3.116 1.00 1.00 N ATOM 227 CA GLY A 17 -3.349 14.969 -2.346 1.00 1.00 C ATOM 228 C GLY A 17 -3.310 16.318 -3.061 1.00 1.00 C ATOM 229 O GLY A 17 -2.582 16.473 -4.052 1.00 1.00 O ATOM 0 H GLY A 17 -3.109 13.708 -3.953 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.380 14.638 -2.224 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.923 15.061 -1.347 1.00 1.00 H new ATOM 233 N PRO A 18 -4.100 17.295 -2.596 1.00 1.00 N ATOM 234 CA PRO A 18 -4.215 18.588 -3.255 1.00 1.00 C ATOM 235 C PRO A 18 -2.895 19.364 -3.196 1.00 1.00 C ATOM 236 O PRO A 18 -2.528 20.041 -4.158 1.00 1.00 O ATOM 237 CB PRO A 18 -5.370 19.307 -2.546 1.00 1.00 C ATOM 238 CG PRO A 18 -5.482 18.622 -1.181 1.00 1.00 C ATOM 239 CD PRO A 18 -4.991 17.199 -1.447 1.00 1.00 C ATOM 0 HA PRO A 18 -4.425 18.491 -4.320 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.165 20.372 -2.438 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.298 19.216 -3.111 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -4.870 19.123 -0.431 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.508 18.629 -0.813 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.468 16.797 -0.579 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.826 16.530 -1.654 1.00 1.00 H new ATOM 247 N CYS A 19 -2.149 19.249 -2.097 1.00 1.00 N ATOM 248 CA CYS A 19 -0.893 19.956 -1.903 1.00 1.00 C ATOM 249 C CYS A 19 0.148 19.493 -2.914 1.00 1.00 C ATOM 250 O CYS A 19 0.102 18.379 -3.436 1.00 1.00 O ATOM 251 CB CYS A 19 -0.360 19.742 -0.485 1.00 1.00 C ATOM 252 SG CYS A 19 -1.622 19.880 0.795 1.00 1.00 S ATOM 0 H CYS A 19 -2.407 18.654 -1.310 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.085 21.019 -2.051 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.099 18.755 -0.425 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.425 20.472 -0.288 1.00 1.00 H new ATOM 257 N ARG A 20 1.116 20.374 -3.143 1.00 1.00 N ATOM 258 CA ARG A 20 2.305 20.190 -3.981 1.00 1.00 C ATOM 259 C ARG A 20 3.599 20.074 -3.173 1.00 1.00 C ATOM 260 O ARG A 20 4.688 20.096 -3.739 1.00 1.00 O ATOM 261 CB ARG A 20 2.386 21.229 -5.108 1.00 1.00 C ATOM 262 CG ARG A 20 1.568 20.988 -6.396 1.00 1.00 C ATOM 263 CD ARG A 20 0.039 20.816 -6.352 1.00 1.00 C ATOM 264 NE ARG A 20 -0.414 19.457 -6.004 1.00 1.00 N ATOM 265 CZ ARG A 20 -0.269 18.303 -6.668 1.00 1.00 C ATOM 266 NH1 ARG A 20 0.218 18.278 -7.907 1.00 1.00 N ATOM 267 NH2 ARG A 20 -0.604 17.154 -6.096 1.00 1.00 N ATOM 0 H ARG A 20 1.093 21.302 -2.720 1.00 1.00 H new ATOM 0 HA ARG A 20 2.188 19.222 -4.468 1.00 1.00 H new ATOM 0 HB2 ARG A 20 2.078 22.190 -4.695 1.00 1.00 H new ATOM 0 HB3 ARG A 20 3.433 21.326 -5.394 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.775 21.824 -7.065 1.00 1.00 H new ATOM 0 HG3 ARG A 20 1.975 20.094 -6.868 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.372 21.519 -5.627 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.372 21.084 -7.325 1.00 1.00 H new ATOM 0 HE ARG A 20 -0.916 19.384 -5.119 1.00 1.00 H new ATOM 0 HH11 ARG A 20 0.488 19.148 -8.366 1.00 1.00 H new ATOM 0 HH12 ARG A 20 0.321 17.389 -8.397 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -0.974 17.146 -5.146 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -0.491 16.278 -6.607 1.00 1.00 H new ATOM 281 N GLY A 21 3.493 20.069 -1.845 1.00 1.00 N ATOM 282 CA GLY A 21 4.654 19.803 -0.999 1.00 1.00 C ATOM 283 C GLY A 21 4.973 18.334 -1.307 1.00 1.00 C ATOM 284 O GLY A 21 4.046 17.602 -1.650 1.00 1.00 O ATOM 0 H GLY A 21 2.626 20.244 -1.337 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.490 20.458 -1.243 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.428 19.955 0.056 1.00 1.00 H new ATOM 288 N TRP A 22 6.208 17.859 -1.152 1.00 1.00 N ATOM 289 CA TRP A 22 6.571 16.513 -1.572 1.00 1.00 C ATOM 290 C TRP A 22 7.159 15.709 -0.419 1.00 1.00 C ATOM 291 O TRP A 22 8.285 15.940 0.010 1.00 1.00 O ATOM 292 CB TRP A 22 7.516 16.603 -2.777 1.00 1.00 C ATOM 293 CG TRP A 22 6.965 17.206 -4.048 1.00 1.00 C ATOM 294 CD1 TRP A 22 7.695 17.973 -4.888 1.00 1.00 C ATOM 295 CD2 TRP A 22 5.630 17.122 -4.662 1.00 1.00 C ATOM 296 NE1 TRP A 22 6.918 18.389 -5.949 1.00 1.00 N ATOM 297 CE2 TRP A 22 5.635 17.897 -5.862 1.00 1.00 C ATOM 298 CE3 TRP A 22 4.405 16.488 -4.344 1.00 1.00 C ATOM 299 CZ2 TRP A 22 4.500 18.039 -6.680 1.00 1.00 C ATOM 300 CZ3 TRP A 22 3.258 16.633 -5.140 1.00 1.00 C ATOM 301 CH2 TRP A 22 3.310 17.388 -6.319 1.00 1.00 C ATOM 0 H TRP A 22 6.973 18.391 -0.737 1.00 1.00 H new ATOM 0 HA TRP A 22 5.677 15.972 -1.881 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.388 17.185 -2.479 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.867 15.597 -3.006 1.00 1.00 H new ATOM 0 HD1 TRP A 22 8.736 18.224 -4.749 1.00 1.00 H new ATOM 0 HE1 TRP A 22 7.252 18.987 -6.705 1.00 1.00 H new ATOM 0 HE3 TRP A 22 4.351 15.872 -3.459 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 4.543 18.642 -7.575 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 2.333 16.161 -4.843 1.00 1.00 H new ATOM 0 HH2 TRP A 22 2.436 17.469 -6.949 1.00 1.00 H new ATOM 312 N GLU A 23 6.357 14.763 0.047 1.00 1.00 N ATOM 313 CA GLU A 23 6.635 13.755 1.058 1.00 1.00 C ATOM 314 C GLU A 23 6.769 12.395 0.331 1.00 1.00 C ATOM 315 O GLU A 23 5.792 11.942 -0.273 1.00 1.00 O ATOM 316 CB GLU A 23 5.470 13.799 2.070 1.00 1.00 C ATOM 317 CG GLU A 23 5.393 12.635 3.062 1.00 1.00 C ATOM 318 CD GLU A 23 6.500 12.534 4.109 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.581 13.121 3.914 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.226 11.808 5.096 1.00 1.00 O ATOM 0 H GLU A 23 5.405 14.674 -0.308 1.00 1.00 H new ATOM 0 HA GLU A 23 7.561 13.924 1.607 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.543 14.728 2.636 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.534 13.837 1.513 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.439 12.700 3.585 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.382 11.706 2.492 1.00 1.00 H new ATOM 327 N PRO A 24 7.942 11.736 0.305 1.00 1.00 N ATOM 328 CA PRO A 24 8.110 10.405 -0.283 1.00 1.00 C ATOM 329 C PRO A 24 7.403 9.356 0.577 1.00 1.00 C ATOM 330 O PRO A 24 7.655 9.228 1.774 1.00 1.00 O ATOM 331 CB PRO A 24 9.623 10.181 -0.341 1.00 1.00 C ATOM 332 CG PRO A 24 10.159 11.017 0.823 1.00 1.00 C ATOM 333 CD PRO A 24 9.192 12.196 0.897 1.00 1.00 C ATOM 0 HA PRO A 24 7.668 10.323 -1.276 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.876 9.127 -0.227 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.040 10.508 -1.294 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.169 10.449 1.753 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.181 11.348 0.641 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.041 12.511 1.930 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.585 13.056 0.356 1.00 1.00 H new ATOM 341 N ARG A 25 6.524 8.568 -0.041 1.00 1.00 N ATOM 342 CA ARG A 25 5.812 7.463 0.599 1.00 1.00 C ATOM 343 C ARG A 25 5.904 6.235 -0.283 1.00 1.00 C ATOM 344 O ARG A 25 6.493 6.296 -1.360 1.00 1.00 O ATOM 345 CB ARG A 25 4.357 7.874 0.884 1.00 1.00 C ATOM 346 CG ARG A 25 4.254 8.992 1.926 1.00 1.00 C ATOM 347 CD ARG A 25 4.736 8.535 3.307 1.00 1.00 C ATOM 348 NE ARG A 25 4.654 9.606 4.314 1.00 1.00 N ATOM 349 CZ ARG A 25 3.601 10.009 5.029 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.418 9.407 4.923 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.751 11.036 5.856 1.00 1.00 N ATOM 0 H ARG A 25 6.281 8.683 -1.025 1.00 1.00 H new ATOM 0 HA ARG A 25 6.269 7.219 1.558 1.00 1.00 H new ATOM 0 HB2 ARG A 25 3.888 8.202 -0.043 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.799 7.005 1.233 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.846 9.847 1.600 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.220 9.328 1.996 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.137 7.685 3.635 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.767 8.188 3.233 1.00 1.00 H new ATOM 0 HE ARG A 25 5.523 10.110 4.490 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.302 8.620 4.285 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.628 9.733 5.480 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.656 11.499 5.935 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.961 11.362 6.413 1.00 1.00 H new ATOM 365 N TRP A 26 5.347 5.117 0.166 1.00 1.00 N ATOM 366 CA TRP A 26 5.394 3.843 -0.543 1.00 1.00 C ATOM 367 C TRP A 26 3.960 3.418 -0.872 1.00 1.00 C ATOM 368 O TRP A 26 3.070 3.697 -0.076 1.00 1.00 O ATOM 369 CB TRP A 26 6.184 2.867 0.343 1.00 1.00 C ATOM 370 CG TRP A 26 7.641 3.195 0.445 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.199 4.135 1.241 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.722 2.656 -0.353 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.544 4.245 0.946 1.00 1.00 N ATOM 374 CE2 TRP A 26 9.901 3.410 -0.094 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.803 1.619 -1.299 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.083 3.213 -0.825 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.957 1.456 -2.081 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.095 2.249 -1.849 1.00 1.00 C ATOM 0 H TRP A 26 4.840 5.069 1.050 1.00 1.00 H new ATOM 0 HA TRP A 26 5.909 3.887 -1.503 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.750 2.864 1.343 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.074 1.858 -0.055 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.675 4.710 1.990 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.191 4.864 1.434 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.971 0.942 -1.425 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 11.968 3.792 -0.605 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.971 0.716 -2.867 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.978 2.118 -2.457 1.00 1.00 H new ATOM 389 N ALA A 27 3.695 2.813 -2.036 1.00 1.00 N ATOM 390 CA ALA A 27 2.373 2.273 -2.368 1.00 1.00 C ATOM 391 C ALA A 27 2.501 1.032 -3.239 1.00 1.00 C ATOM 392 O ALA A 27 3.444 0.923 -4.034 1.00 1.00 O ATOM 393 CB ALA A 27 1.499 3.299 -3.104 1.00 1.00 C ATOM 0 H ALA A 27 4.390 2.685 -2.772 1.00 1.00 H new ATOM 0 HA ALA A 27 1.895 2.020 -1.422 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.529 2.855 -3.330 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.359 4.177 -2.473 1.00 1.00 H new ATOM 0 HB3 ALA A 27 1.988 3.594 -4.032 1.00 1.00 H new ATOM 399 N TYR A 28 1.521 0.133 -3.125 1.00 1.00 N ATOM 400 CA TYR A 28 1.498 -1.108 -3.881 1.00 1.00 C ATOM 401 C TYR A 28 0.886 -0.925 -5.260 1.00 1.00 C ATOM 402 O TYR A 28 -0.050 -0.147 -5.452 1.00 1.00 O ATOM 403 CB TYR A 28 0.714 -2.203 -3.157 1.00 1.00 C ATOM 404 CG TYR A 28 0.764 -3.524 -3.910 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.917 -4.331 -3.871 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.336 -3.932 -4.686 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.950 -5.548 -4.573 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.327 -5.169 -5.350 1.00 1.00 C ATOM 409 CZ TYR A 28 0.822 -5.983 -5.298 1.00 1.00 C ATOM 410 OH TYR A 28 0.833 -7.199 -5.908 1.00 1.00 O ATOM 0 H TYR A 28 0.722 0.251 -2.502 1.00 1.00 H new ATOM 0 HA TYR A 28 2.541 -1.407 -3.981 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.121 -2.340 -2.155 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.324 -1.890 -3.040 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.778 -4.014 -3.301 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.197 -3.286 -4.772 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.844 -6.153 -4.557 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.198 -5.496 -5.899 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.023 -7.344 -6.363 1.00 1.00 H new ATOM 420 N SER A 29 1.501 -1.544 -6.262 1.00 1.00 N ATOM 421 CA SER A 29 1.012 -1.618 -7.621 1.00 1.00 C ATOM 422 C SER A 29 0.740 -3.073 -8.004 1.00 1.00 C ATOM 423 O SER A 29 1.711 -3.812 -8.181 1.00 1.00 O ATOM 424 CB SER A 29 2.025 -0.888 -8.483 1.00 1.00 C ATOM 425 OG SER A 29 1.736 0.476 -8.239 1.00 1.00 O ATOM 0 H SER A 29 2.391 -2.026 -6.137 1.00 1.00 H new ATOM 0 HA SER A 29 0.048 -1.130 -7.762 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.048 -1.139 -8.202 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.913 -1.141 -9.537 1.00 1.00 H new ATOM 0 HG SER A 29 2.534 1.016 -8.417 1.00 1.00 H new ATOM 431 N PRO A 30 -0.523 -3.484 -8.241 1.00 1.00 N ATOM 432 CA PRO A 30 -0.811 -4.826 -8.736 1.00 1.00 C ATOM 433 C PRO A 30 -0.299 -4.989 -10.167 1.00 1.00 C ATOM 434 O PRO A 30 0.176 -6.058 -10.526 1.00 1.00 O ATOM 435 CB PRO A 30 -2.332 -4.995 -8.650 1.00 1.00 C ATOM 436 CG PRO A 30 -2.870 -3.565 -8.663 1.00 1.00 C ATOM 437 CD PRO A 30 -1.760 -2.749 -8.003 1.00 1.00 C ATOM 0 HA PRO A 30 -0.309 -5.593 -8.146 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.717 -5.573 -9.491 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.623 -5.522 -7.741 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.068 -3.222 -9.678 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.807 -3.485 -8.111 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.706 -1.747 -8.429 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.945 -2.632 -6.935 1.00 1.00 H new ATOM 445 N LEU A 31 -0.318 -3.913 -10.961 1.00 1.00 N ATOM 446 CA LEU A 31 0.218 -3.880 -12.322 1.00 1.00 C ATOM 447 C LEU A 31 1.740 -4.054 -12.363 1.00 1.00 C ATOM 448 O LEU A 31 2.290 -4.305 -13.429 1.00 1.00 O ATOM 449 CB LEU A 31 -0.204 -2.583 -13.016 1.00 1.00 C ATOM 450 CG LEU A 31 -1.664 -2.664 -13.499 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.145 -1.255 -13.824 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.841 -3.549 -14.742 1.00 1.00 C ATOM 0 H LEU A 31 -0.716 -3.021 -10.666 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.202 -4.730 -12.860 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.091 -1.745 -12.328 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.453 -2.390 -13.864 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.248 -3.117 -12.698 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.179 -1.294 -14.168 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.083 -0.634 -12.930 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.518 -0.828 -14.607 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -2.892 -3.564 -15.031 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.245 -3.148 -15.562 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.512 -4.563 -14.516 1.00 1.00 H new ATOM 464 N LEU A 32 2.424 -3.898 -11.226 1.00 1.00 N ATOM 465 CA LEU A 32 3.854 -4.154 -11.062 1.00 1.00 C ATOM 466 C LEU A 32 4.081 -5.376 -10.164 1.00 1.00 C ATOM 467 O LEU A 32 5.220 -5.772 -9.941 1.00 1.00 O ATOM 468 CB LEU A 32 4.494 -2.908 -10.440 1.00 1.00 C ATOM 469 CG LEU A 32 4.736 -1.784 -11.465 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.041 -0.466 -10.742 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.900 -2.106 -12.411 1.00 1.00 C ATOM 0 H LEU A 32 1.980 -3.579 -10.365 1.00 1.00 H new ATOM 0 HA LEU A 32 4.308 -4.364 -12.030 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.851 -2.534 -9.644 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.443 -3.184 -9.980 1.00 1.00 H new ATOM 0 HG LEU A 32 3.825 -1.693 -12.057 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.210 0.321 -11.477 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.197 -0.195 -10.108 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.933 -0.586 -10.127 1.00 1.00 H new ATOM 0 HD21 LEU A 32 6.034 -1.285 -13.116 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.814 -2.239 -11.832 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.681 -3.023 -12.959 1.00 1.00 H new ATOM 483 N GLN A 33 2.993 -5.936 -9.632 1.00 1.00 N ATOM 484 CA GLN A 33 2.896 -7.006 -8.660 1.00 1.00 C ATOM 485 C GLN A 33 3.794 -6.725 -7.442 1.00 1.00 C ATOM 486 O GLN A 33 4.302 -7.655 -6.814 1.00 1.00 O ATOM 487 CB GLN A 33 3.129 -8.363 -9.356 1.00 1.00 C ATOM 488 CG GLN A 33 2.534 -9.519 -8.536 1.00 1.00 C ATOM 489 CD GLN A 33 3.533 -10.637 -8.237 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.437 -11.735 -8.768 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.501 -10.393 -7.370 1.00 1.00 N ATOM 0 H GLN A 33 2.066 -5.611 -9.906 1.00 1.00 H new ATOM 0 HA GLN A 33 1.890 -7.058 -8.245 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.678 -8.348 -10.348 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.198 -8.525 -9.494 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.150 -9.125 -7.595 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.685 -9.937 -9.077 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.574 -9.475 -6.932 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.175 -11.123 -7.139 1.00 1.00 H new ATOM 500 N GLN A 34 4.033 -5.449 -7.114 1.00 1.00 N ATOM 501 CA GLN A 34 4.963 -5.081 -6.053 1.00 1.00 C ATOM 502 C GLN A 34 4.734 -3.617 -5.684 1.00 1.00 C ATOM 503 O GLN A 34 4.069 -2.865 -6.409 1.00 1.00 O ATOM 504 CB GLN A 34 6.412 -5.285 -6.537 1.00 1.00 C ATOM 505 CG GLN A 34 7.425 -5.438 -5.395 1.00 1.00 C ATOM 506 CD GLN A 34 8.804 -5.791 -5.935 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.648 -4.921 -6.136 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.069 -7.063 -6.187 1.00 1.00 N ATOM 0 H GLN A 34 3.590 -4.654 -7.574 1.00 1.00 H new ATOM 0 HA GLN A 34 4.796 -5.709 -5.178 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.454 -6.172 -7.170 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.702 -4.437 -7.157 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.480 -4.510 -4.825 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.090 -6.215 -4.708 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.359 -7.775 -6.016 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.983 -7.331 -6.552 1.00 1.00 H new ATOM 517 N CYS A 35 5.315 -3.195 -4.568 1.00 1.00 N ATOM 518 CA CYS A 35 5.299 -1.807 -4.155 1.00 1.00 C ATOM 519 C CYS A 35 6.408 -1.014 -4.820 1.00 1.00 C ATOM 520 O CYS A 35 7.367 -1.557 -5.372 1.00 1.00 O ATOM 521 CB CYS A 35 5.437 -1.715 -2.643 1.00 1.00 C ATOM 522 SG CYS A 35 3.929 -1.986 -1.712 1.00 1.00 S ATOM 0 H CYS A 35 5.811 -3.812 -3.925 1.00 1.00 H new ATOM 0 HA CYS A 35 4.346 -1.378 -4.464 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.180 -2.444 -2.318 1.00 1.00 H new ATOM 0 HB3 CYS A 35 5.827 -0.729 -2.391 1.00 1.00 H new ATOM 527 N HIS A 36 6.266 0.308 -4.746 1.00 1.00 N ATOM 528 CA HIS A 36 7.263 1.276 -5.196 1.00 1.00 C ATOM 529 C HIS A 36 7.109 2.577 -4.396 1.00 1.00 C ATOM 530 O HIS A 36 6.024 2.813 -3.856 1.00 1.00 O ATOM 531 CB HIS A 36 7.076 1.506 -6.712 1.00 1.00 C ATOM 532 CG HIS A 36 5.729 2.081 -7.089 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.318 3.384 -6.857 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.681 1.405 -7.654 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.036 3.495 -7.240 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.650 2.315 -7.756 1.00 1.00 N ATOM 0 H HIS A 36 5.430 0.747 -4.360 1.00 1.00 H new ATOM 0 HA HIS A 36 8.273 0.903 -5.026 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.858 2.178 -7.065 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.212 0.558 -7.232 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.891 4.130 -6.463 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.665 0.369 -7.958 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.422 4.379 -7.149 1.00 1.00 H new ATOM 545 N PRO A 37 8.127 3.455 -4.341 1.00 1.00 N ATOM 546 CA PRO A 37 7.965 4.755 -3.708 1.00 1.00 C ATOM 547 C PRO A 37 7.094 5.653 -4.588 1.00 1.00 C ATOM 548 O PRO A 37 6.875 5.348 -5.767 1.00 1.00 O ATOM 549 CB PRO A 37 9.364 5.336 -3.528 1.00 1.00 C ATOM 550 CG PRO A 37 10.225 4.596 -4.555 1.00 1.00 C ATOM 551 CD PRO A 37 9.464 3.312 -4.897 1.00 1.00 C ATOM 0 HA PRO A 37 7.468 4.674 -2.741 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.372 6.411 -3.705 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.732 5.177 -2.514 1.00 1.00 H new ATOM 0 HG2 PRO A 37 10.381 5.206 -5.445 1.00 1.00 H new ATOM 0 HG3 PRO A 37 11.210 4.369 -4.147 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.420 3.164 -5.976 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.967 2.441 -4.476 1.00 1.00 H new ATOM 559 N PHE A 38 6.606 6.768 -4.060 1.00 1.00 N ATOM 560 CA PHE A 38 5.841 7.754 -4.804 1.00 1.00 C ATOM 561 C PHE A 38 5.930 9.077 -4.062 1.00 1.00 C ATOM 562 O PHE A 38 6.393 9.115 -2.922 1.00 1.00 O ATOM 563 CB PHE A 38 4.381 7.305 -5.012 1.00 1.00 C ATOM 564 CG PHE A 38 3.417 7.451 -3.843 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.413 6.518 -2.787 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.448 8.476 -3.860 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.422 6.589 -1.793 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.453 8.532 -2.871 1.00 1.00 C ATOM 569 CZ PHE A 38 1.434 7.583 -1.837 1.00 1.00 C ATOM 0 H PHE A 38 6.736 7.016 -3.079 1.00 1.00 H new ATOM 0 HA PHE A 38 6.259 7.869 -5.804 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.975 7.868 -5.853 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.393 6.256 -5.307 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.170 5.749 -2.742 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.472 9.223 -4.639 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.421 5.870 -0.987 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.701 9.306 -2.906 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.664 7.618 -1.081 1.00 1.00 H new ATOM 579 N VAL A 39 5.494 10.154 -4.708 1.00 1.00 N ATOM 580 CA VAL A 39 5.537 11.476 -4.125 1.00 1.00 C ATOM 581 C VAL A 39 4.104 11.803 -3.716 1.00 1.00 C ATOM 582 O VAL A 39 3.218 11.921 -4.568 1.00 1.00 O ATOM 583 CB VAL A 39 6.145 12.468 -5.133 1.00 1.00 C ATOM 584 CG1 VAL A 39 6.501 13.753 -4.396 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.435 11.954 -5.802 1.00 1.00 C ATOM 0 H VAL A 39 5.102 10.127 -5.649 1.00 1.00 H new ATOM 0 HA VAL A 39 6.177 11.538 -3.245 1.00 1.00 H new ATOM 0 HB VAL A 39 5.398 12.617 -5.912 1.00 1.00 H new ATOM 0 HG11 VAL A 39 6.933 14.467 -5.097 1.00 1.00 H new ATOM 0 HG12 VAL A 39 5.601 14.179 -3.953 1.00 1.00 H new ATOM 0 HG13 VAL A 39 7.224 13.533 -3.610 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.807 12.705 -6.499 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.189 11.762 -5.039 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.222 11.031 -6.342 1.00 1.00 H new ATOM 595 N TYR A 40 3.893 11.911 -2.411 1.00 1.00 N ATOM 596 CA TYR A 40 2.667 12.280 -1.724 1.00 1.00 C ATOM 597 C TYR A 40 2.842 13.724 -1.227 1.00 1.00 C ATOM 598 O TYR A 40 3.941 14.269 -1.342 1.00 1.00 O ATOM 599 CB TYR A 40 2.465 11.225 -0.626 1.00 1.00 C ATOM 600 CG TYR A 40 1.520 11.558 0.502 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.134 11.659 0.286 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.047 11.745 1.789 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.718 11.968 1.360 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.198 11.996 2.872 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.193 12.114 2.661 1.00 1.00 C ATOM 606 OH TYR A 40 -1.013 12.368 3.709 1.00 1.00 O ATOM 0 H TYR A 40 4.646 11.725 -1.748 1.00 1.00 H new ATOM 0 HA TYR A 40 1.767 12.281 -2.340 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.111 10.310 -1.101 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.440 11.002 -0.192 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.274 11.500 -0.701 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.115 11.695 1.944 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.777 12.094 1.189 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.605 12.099 3.867 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.664 13.055 3.456 1.00 1.00 H new ATOM 616 N GLY A 41 1.789 14.367 -0.707 1.00 1.00 N ATOM 617 CA GLY A 41 1.836 15.779 -0.335 1.00 1.00 C ATOM 618 C GLY A 41 1.458 16.113 1.103 1.00 1.00 C ATOM 619 O GLY A 41 1.229 17.282 1.405 1.00 1.00 O ATOM 0 H GLY A 41 0.887 13.923 -0.535 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.846 16.147 -0.517 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.171 16.330 -1.000 1.00 1.00 H new ATOM 623 N GLY A 42 1.378 15.121 1.991 1.00 1.00 N ATOM 624 CA GLY A 42 1.158 15.290 3.427 1.00 1.00 C ATOM 625 C GLY A 42 -0.288 15.550 3.827 1.00 1.00 C ATOM 626 O GLY A 42 -0.713 15.070 4.875 1.00 1.00 O ATOM 0 H GLY A 42 1.468 14.142 1.719 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.507 14.394 3.941 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.772 16.119 3.779 1.00 1.00 H new ATOM 630 N CYS A 43 -1.032 16.306 3.026 1.00 1.00 N ATOM 631 CA CYS A 43 -2.461 16.521 3.215 1.00 1.00 C ATOM 632 C CYS A 43 -3.243 15.289 2.722 1.00 1.00 C ATOM 633 O CYS A 43 -2.655 14.233 2.466 1.00 1.00 O ATOM 634 CB CYS A 43 -2.864 17.838 2.556 1.00 1.00 C ATOM 635 SG CYS A 43 -2.398 18.008 0.827 1.00 1.00 S ATOM 0 H CYS A 43 -0.652 16.794 2.215 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.711 16.623 4.271 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.945 17.949 2.636 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.417 18.658 3.118 1.00 1.00 H new ATOM 640 N GLU A 44 -4.572 15.396 2.702 1.00 1.00 N ATOM 641 CA GLU A 44 -5.556 14.395 2.287 1.00 1.00 C ATOM 642 C GLU A 44 -5.049 13.526 1.130 1.00 1.00 C ATOM 643 O GLU A 44 -4.555 14.039 0.128 1.00 1.00 O ATOM 644 CB GLU A 44 -6.872 15.060 1.855 1.00 1.00 C ATOM 645 CG GLU A 44 -7.470 15.997 2.910 1.00 1.00 C ATOM 646 CD GLU A 44 -6.803 17.376 2.877 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.021 18.121 1.899 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.963 17.611 3.775 1.00 1.00 O ATOM 0 H GLU A 44 -5.026 16.259 3.001 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.725 13.760 3.156 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.699 15.624 0.939 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.600 14.284 1.619 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.541 16.105 2.737 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.350 15.557 3.900 1.00 1.00 H new ATOM 655 N GLY A 45 -5.224 12.210 1.221 1.00 1.00 N ATOM 656 CA GLY A 45 -4.839 11.253 0.195 1.00 1.00 C ATOM 657 C GLY A 45 -5.544 9.932 0.484 1.00 1.00 C ATOM 658 O GLY A 45 -6.406 9.878 1.365 1.00 1.00 O ATOM 0 H GLY A 45 -5.651 11.770 2.036 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.116 11.623 -0.792 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.758 11.114 0.192 1.00 1.00 H new ATOM 662 N ASN A 46 -5.165 8.859 -0.215 1.00 1.00 N ATOM 663 CA ASN A 46 -5.757 7.549 0.054 1.00 1.00 C ATOM 664 C ASN A 46 -4.862 6.822 1.054 1.00 1.00 C ATOM 665 O ASN A 46 -3.768 7.264 1.405 1.00 1.00 O ATOM 666 CB ASN A 46 -5.896 6.644 -1.188 1.00 1.00 C ATOM 667 CG ASN A 46 -6.747 7.169 -2.337 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.111 8.332 -2.401 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.105 6.296 -3.265 1.00 1.00 N ATOM 0 H ASN A 46 -4.465 8.870 -0.957 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.764 7.736 0.427 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -4.896 6.441 -1.572 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.313 5.690 -0.866 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.692 6.593 -4.045 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.794 5.327 -3.200 1.00 1.00 H new ATOM 676 N GLY A 47 -5.328 5.643 1.449 1.00 1.00 N ATOM 677 CA GLY A 47 -4.721 4.815 2.478 1.00 1.00 C ATOM 678 C GLY A 47 -3.575 3.963 1.947 1.00 1.00 C ATOM 679 O GLY A 47 -2.840 3.399 2.749 1.00 1.00 O ATOM 0 H GLY A 47 -6.167 5.225 1.047 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.352 5.453 3.281 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.481 4.165 2.911 1.00 1.00 H new ATOM 683 N ASN A 48 -3.415 3.845 0.621 1.00 1.00 N ATOM 684 CA ASN A 48 -2.276 3.160 0.013 1.00 1.00 C ATOM 685 C ASN A 48 -1.105 4.122 0.087 1.00 1.00 C ATOM 686 O ASN A 48 -0.786 4.835 -0.869 1.00 1.00 O ATOM 687 CB ASN A 48 -2.587 2.715 -1.416 1.00 1.00 C ATOM 688 CG ASN A 48 -1.506 1.795 -1.992 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.502 1.472 -1.369 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.685 1.365 -3.224 1.00 1.00 N ATOM 0 H ASN A 48 -4.076 4.224 -0.057 1.00 1.00 H new ATOM 0 HA ASN A 48 -2.037 2.240 0.546 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.546 2.197 -1.431 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.689 3.594 -2.053 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.987 0.762 -3.660 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.521 1.635 -3.742 1.00 1.00 H new ATOM 697 N ASN A 49 -0.574 4.237 1.296 1.00 1.00 N ATOM 698 CA ASN A 49 0.462 5.158 1.675 1.00 1.00 C ATOM 699 C ASN A 49 1.190 4.444 2.804 1.00 1.00 C ATOM 700 O ASN A 49 0.652 4.277 3.899 1.00 1.00 O ATOM 701 CB ASN A 49 -0.239 6.449 2.138 1.00 1.00 C ATOM 702 CG ASN A 49 0.718 7.584 2.439 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.736 7.418 3.101 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.398 8.784 1.980 1.00 1.00 N ATOM 0 H ASN A 49 -0.879 3.653 2.075 1.00 1.00 H new ATOM 0 HA ASN A 49 1.166 5.432 0.889 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.938 6.770 1.366 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.826 6.234 3.031 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.001 9.583 2.176 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.452 8.910 1.430 1.00 1.00 H new ATOM 711 N PHE A 50 2.435 4.067 2.549 1.00 1.00 N ATOM 712 CA PHE A 50 3.256 3.265 3.433 1.00 1.00 C ATOM 713 C PHE A 50 4.464 4.077 3.828 1.00 1.00 C ATOM 714 O PHE A 50 4.871 5.034 3.156 1.00 1.00 O ATOM 715 CB PHE A 50 3.593 1.898 2.811 1.00 1.00 C ATOM 716 CG PHE A 50 2.360 1.018 2.767 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.485 1.052 1.663 1.00 1.00 C ATOM 718 CD2 PHE A 50 2.026 0.246 3.892 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.288 0.315 1.689 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.828 -0.484 3.921 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.046 -0.443 2.823 1.00 1.00 C ATOM 0 H PHE A 50 2.915 4.323 1.687 1.00 1.00 H new ATOM 0 HA PHE A 50 2.708 3.019 4.343 1.00 1.00 H new ATOM 0 HB2 PHE A 50 3.984 2.037 1.803 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.375 1.410 3.392 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.734 1.645 0.796 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.695 0.214 4.739 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.375 0.332 0.837 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.578 -1.077 4.788 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.974 -0.994 2.850 1.00 1.00 H new ATOM 731 N HIS A 51 5.073 3.612 4.908 1.00 1.00 N ATOM 732 CA HIS A 51 6.167 4.287 5.575 1.00 1.00 C ATOM 733 C HIS A 51 7.514 3.810 5.083 1.00 1.00 C ATOM 734 O HIS A 51 8.515 4.491 5.290 1.00 1.00 O ATOM 735 CB HIS A 51 6.115 3.916 7.062 1.00 1.00 C ATOM 736 CG HIS A 51 4.723 3.896 7.648 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.945 4.978 8.019 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.960 2.768 7.735 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.720 4.498 8.331 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.708 3.156 8.170 1.00 1.00 N ATOM 0 H HIS A 51 4.811 2.733 5.353 1.00 1.00 H new ATOM 0 HA HIS A 51 6.061 5.355 5.384 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.567 2.933 7.196 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.723 4.626 7.623 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.276 1.761 7.507 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.881 5.094 8.658 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.914 2.539 8.340 1.00 1.00 H new ATOM 749 N SER A 52 7.531 2.668 4.418 1.00 1.00 N ATOM 750 CA SER A 52 8.767 2.034 4.024 1.00 1.00 C ATOM 751 C SER A 52 8.478 0.957 2.993 1.00 1.00 C ATOM 752 O SER A 52 7.324 0.682 2.669 1.00 1.00 O ATOM 753 CB SER A 52 9.372 1.408 5.303 1.00 1.00 C ATOM 754 OG SER A 52 8.375 0.722 6.046 1.00 1.00 O ATOM 0 H SER A 52 6.691 2.160 4.140 1.00 1.00 H new ATOM 0 HA SER A 52 9.460 2.748 3.579 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.171 0.717 5.033 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.819 2.188 5.919 1.00 1.00 H new ATOM 0 HG SER A 52 8.290 1.129 6.933 1.00 1.00 H new ATOM 760 N ARG A 53 9.557 0.366 2.482 1.00 1.00 N ATOM 761 CA ARG A 53 9.511 -0.782 1.591 1.00 1.00 C ATOM 762 C ARG A 53 8.823 -1.903 2.364 1.00 1.00 C ATOM 763 O ARG A 53 7.780 -2.374 1.961 1.00 1.00 O ATOM 764 CB ARG A 53 10.946 -1.128 1.185 1.00 1.00 C ATOM 765 CG ARG A 53 11.010 -2.168 0.072 1.00 1.00 C ATOM 766 CD ARG A 53 10.628 -1.558 -1.274 1.00 1.00 C ATOM 767 NE ARG A 53 11.169 -2.332 -2.406 1.00 1.00 N ATOM 768 CZ ARG A 53 10.475 -2.767 -3.465 1.00 1.00 C ATOM 769 NH1 ARG A 53 9.157 -2.683 -3.497 1.00 1.00 N ATOM 770 NH2 ARG A 53 11.127 -3.261 -4.512 1.00 1.00 N ATOM 0 H ARG A 53 10.506 0.682 2.683 1.00 1.00 H new ATOM 0 HA ARG A 53 8.954 -0.598 0.672 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.455 -0.221 0.859 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.485 -1.501 2.056 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.017 -2.582 0.014 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.338 -2.995 0.304 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.542 -1.509 -1.355 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.998 -0.534 -1.326 1.00 1.00 H new ATOM 0 HE ARG A 53 12.164 -2.557 -2.380 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.652 -2.282 -2.707 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.644 -3.019 -4.312 1.00 1.00 H new ATOM 0 HH21 ARG A 53 12.146 -3.306 -4.503 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.609 -3.595 -5.324 1.00 1.00 H new ATOM 784 N GLU A 54 9.393 -2.229 3.520 1.00 1.00 N ATOM 785 CA GLU A 54 8.938 -3.153 4.546 1.00 1.00 C ATOM 786 C GLU A 54 7.427 -3.193 4.722 1.00 1.00 C ATOM 787 O GLU A 54 6.808 -4.180 4.338 1.00 1.00 O ATOM 788 CB GLU A 54 9.705 -2.657 5.791 1.00 1.00 C ATOM 789 CG GLU A 54 9.228 -2.963 7.221 1.00 1.00 C ATOM 790 CD GLU A 54 8.720 -1.647 7.843 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.505 -0.671 7.914 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.497 -1.498 8.013 1.00 1.00 O ATOM 0 H GLU A 54 10.281 -1.804 3.786 1.00 1.00 H new ATOM 0 HA GLU A 54 9.143 -4.196 4.304 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.720 -3.045 5.709 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.771 -1.572 5.708 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.434 -3.710 7.207 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.043 -3.376 7.815 1.00 1.00 H new ATOM 799 N SER A 55 6.840 -2.102 5.196 1.00 1.00 N ATOM 800 CA SER A 55 5.404 -2.090 5.491 1.00 1.00 C ATOM 801 C SER A 55 4.569 -2.317 4.224 1.00 1.00 C ATOM 802 O SER A 55 3.477 -2.888 4.261 1.00 1.00 O ATOM 803 CB SER A 55 4.995 -0.819 6.257 1.00 1.00 C ATOM 804 OG SER A 55 5.589 0.394 5.784 1.00 1.00 O ATOM 0 H SER A 55 7.323 -1.223 5.384 1.00 1.00 H new ATOM 0 HA SER A 55 5.192 -2.929 6.154 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.911 -0.717 6.208 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.256 -0.947 7.308 1.00 1.00 H new ATOM 0 HG SER A 55 6.538 0.410 6.027 1.00 1.00 H new ATOM 810 N CYS A 56 5.068 -1.816 3.098 1.00 1.00 N ATOM 811 CA CYS A 56 4.349 -1.882 1.852 1.00 1.00 C ATOM 812 C CYS A 56 4.399 -3.312 1.331 1.00 1.00 C ATOM 813 O CYS A 56 3.361 -3.821 0.922 1.00 1.00 O ATOM 814 CB CYS A 56 5.015 -0.916 0.871 1.00 1.00 C ATOM 815 SG CYS A 56 3.951 -0.383 -0.485 1.00 1.00 S ATOM 0 H CYS A 56 5.977 -1.358 3.034 1.00 1.00 H new ATOM 0 HA CYS A 56 3.304 -1.599 1.980 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.354 -0.037 1.419 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.902 -1.393 0.455 1.00 1.00 H new ATOM 820 N GLU A 57 5.577 -3.947 1.366 1.00 1.00 N ATOM 821 CA GLU A 57 5.727 -5.332 0.942 1.00 1.00 C ATOM 822 C GLU A 57 4.845 -6.243 1.806 1.00 1.00 C ATOM 823 O GLU A 57 4.303 -7.218 1.291 1.00 1.00 O ATOM 824 CB GLU A 57 7.161 -5.834 0.977 1.00 1.00 C ATOM 825 CG GLU A 57 8.144 -5.166 0.010 1.00 1.00 C ATOM 826 CD GLU A 57 7.641 -4.272 -1.137 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.172 -4.766 -2.190 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.940 -3.055 -1.089 1.00 1.00 O ATOM 0 H GLU A 57 6.443 -3.514 1.687 1.00 1.00 H new ATOM 0 HA GLU A 57 5.411 -5.364 -0.101 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.542 -5.709 1.991 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.153 -6.904 0.770 1.00 1.00 H new ATOM 0 HG2 GLU A 57 8.823 -4.562 0.611 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.738 -5.961 -0.441 1.00 1.00 H new ATOM 835 N ASP A 58 4.707 -5.927 3.104 1.00 1.00 N ATOM 836 CA ASP A 58 3.820 -6.633 4.033 1.00 1.00 C ATOM 837 C ASP A 58 2.358 -6.464 3.621 1.00 1.00 C ATOM 838 O ASP A 58 1.605 -7.440 3.651 1.00 1.00 O ATOM 839 CB ASP A 58 4.048 -6.163 5.477 1.00 1.00 C ATOM 840 CG ASP A 58 3.218 -6.977 6.478 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.522 -8.182 6.638 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.335 -6.373 7.130 1.00 1.00 O ATOM 0 H ASP A 58 5.219 -5.160 3.541 1.00 1.00 H new ATOM 0 HA ASP A 58 4.060 -7.695 3.989 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.106 -6.251 5.725 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.787 -5.108 5.561 1.00 1.00 H new ATOM 847 N ALA A 59 1.944 -5.265 3.171 1.00 1.00 N ATOM 848 CA ALA A 59 0.587 -5.121 2.640 1.00 1.00 C ATOM 849 C ALA A 59 0.391 -6.046 1.426 1.00 1.00 C ATOM 850 O ALA A 59 -0.618 -6.759 1.336 1.00 1.00 O ATOM 851 CB ALA A 59 0.303 -3.660 2.301 1.00 1.00 C ATOM 0 H ALA A 59 2.508 -4.415 3.165 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.133 -5.423 3.401 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.709 -3.568 1.907 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.399 -3.052 3.201 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.016 -3.315 1.552 1.00 1.00 H new ATOM 857 N CYS A 60 1.330 -6.008 0.472 1.00 1.00 N ATOM 858 CA CYS A 60 1.439 -6.871 -0.691 1.00 1.00 C ATOM 859 C CYS A 60 2.847 -6.698 -1.291 1.00 1.00 C ATOM 860 O CYS A 60 3.378 -5.591 -1.249 1.00 1.00 O ATOM 861 CB CYS A 60 0.444 -6.457 -1.770 1.00 1.00 C ATOM 862 SG CYS A 60 -1.293 -6.927 -1.637 1.00 1.00 S ATOM 0 H CYS A 60 2.083 -5.321 0.503 1.00 1.00 H new ATOM 0 HA CYS A 60 1.243 -7.897 -0.380 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.479 -5.370 -1.841 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.813 -6.851 -2.717 1.00 1.00 H new ATOM 867 N PRO A 61 3.380 -7.649 -2.077 1.00 1.00 N ATOM 868 CA PRO A 61 2.713 -8.842 -2.563 1.00 1.00 C ATOM 869 C PRO A 61 2.765 -9.989 -1.548 1.00 1.00 C ATOM 870 O PRO A 61 3.791 -10.647 -1.385 1.00 1.00 O ATOM 871 CB PRO A 61 3.450 -9.190 -3.861 1.00 1.00 C ATOM 872 CG PRO A 61 4.884 -8.727 -3.591 1.00 1.00 C ATOM 873 CD PRO A 61 4.705 -7.523 -2.667 1.00 1.00 C ATOM 0 HA PRO A 61 1.649 -8.675 -2.727 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.406 -10.258 -4.074 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.017 -8.676 -4.719 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.476 -9.511 -3.118 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.397 -8.452 -4.513 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.474 -7.509 -1.895 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.795 -6.590 -3.223 1.00 1.00 H new