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 52 SER OG : rot 134:sc= 2.24 USER MOD Set 1.2: A 55 SER OG : rot -76:sc= 1.29 USER MOD Set 2.1: A 29 SER OG : rot 173:sc= 1.11 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 2.1 K(o=3.2,f=-8.8!) USER MOD Single : A 16 GLN : amide:sc= 0.997 K(o=1,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc=-0.00223 USER MOD Single : A 33 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.45 K(o=0.45,f=-7.9!) USER MOD Single : A 40 TYR OH : rot -52:sc= 1.28 USER MOD Single : A 46 ASN : amide:sc= -0.91 K(o=-0.91,f=-2.1) USER MOD Single : A 48 ASN : amide:sc= 2.37 K(o=2.4,f=-7.8!) USER MOD Single : A 49 ASN : amide:sc= 1.11 K(o=1.1,f=-9.6!) USER MOD Single : A 51 HIS : no HD1:sc= -0.285 X(o=-0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.544 -2.013 1.055 1.00 1.00 N ATOM 115 CA ALA A 9 -4.662 -1.093 0.349 1.00 1.00 C ATOM 116 C ALA A 9 -4.102 -1.688 -0.949 1.00 1.00 C ATOM 117 O ALA A 9 -3.822 -0.941 -1.882 1.00 1.00 O ATOM 118 CB ALA A 9 -3.527 -0.679 1.293 1.00 1.00 C ATOM 0 HA ALA A 9 -5.244 -0.220 0.053 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.858 0.010 0.778 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.945 -0.189 2.172 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.969 -1.563 1.601 1.00 1.00 H new ATOM 124 N CYS A 10 -3.983 -3.015 -1.042 1.00 1.00 N ATOM 125 CA CYS A 10 -3.486 -3.705 -2.224 1.00 1.00 C ATOM 126 C CYS A 10 -4.311 -3.369 -3.475 1.00 1.00 C ATOM 127 O CYS A 10 -3.789 -3.392 -4.590 1.00 1.00 O ATOM 128 CB CYS A 10 -3.562 -5.202 -1.922 1.00 1.00 C ATOM 129 SG CYS A 10 -2.649 -6.312 -3.014 1.00 1.00 S ATOM 0 H CYS A 10 -4.235 -3.647 -0.282 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.465 -3.390 -2.438 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.204 -5.360 -0.904 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.611 -5.497 -1.941 1.00 1.00 H new ATOM 134 N VAL A 11 -5.605 -3.094 -3.294 1.00 1.00 N ATOM 135 CA VAL A 11 -6.568 -2.856 -4.363 1.00 1.00 C ATOM 136 C VAL A 11 -6.751 -1.347 -4.630 1.00 1.00 C ATOM 137 O VAL A 11 -7.459 -0.972 -5.564 1.00 1.00 O ATOM 138 CB VAL A 11 -7.897 -3.576 -3.999 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.808 -3.781 -5.221 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.674 -4.978 -3.386 1.00 1.00 C ATOM 0 H VAL A 11 -6.022 -3.030 -2.365 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.198 -3.271 -5.301 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.365 -2.912 -3.272 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.722 -4.288 -4.912 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -9.058 -2.813 -5.655 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.290 -4.388 -5.963 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.638 -5.431 -3.153 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -7.141 -5.607 -4.100 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.086 -4.887 -2.473 1.00 1.00 H new ATOM 150 N LEU A 12 -6.130 -0.459 -3.843 1.00 1.00 N ATOM 151 CA LEU A 12 -6.333 0.985 -3.915 1.00 1.00 C ATOM 152 C LEU A 12 -5.105 1.621 -4.577 1.00 1.00 C ATOM 153 O LEU A 12 -3.989 1.147 -4.365 1.00 1.00 O ATOM 154 CB LEU A 12 -6.655 1.469 -2.488 1.00 1.00 C ATOM 155 CG LEU A 12 -6.434 2.954 -2.148 1.00 1.00 C ATOM 156 CD1 LEU A 12 -7.728 3.770 -2.252 1.00 1.00 C ATOM 157 CD2 LEU A 12 -5.871 3.074 -0.731 1.00 1.00 C ATOM 0 H LEU A 12 -5.460 -0.735 -3.125 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.174 1.284 -4.540 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.700 1.235 -2.287 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.057 0.878 -1.795 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.728 3.357 -2.874 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.523 4.811 -2.003 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.116 3.710 -3.269 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.467 3.370 -1.558 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.714 4.125 -0.490 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -6.576 2.640 -0.022 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.921 2.542 -0.671 1.00 1.00 H new ATOM 169 N PRO A 13 -5.266 2.668 -5.404 1.00 1.00 N ATOM 170 CA PRO A 13 -4.141 3.316 -6.059 1.00 1.00 C ATOM 171 C PRO A 13 -3.287 4.100 -5.064 1.00 1.00 C ATOM 172 O PRO A 13 -3.682 4.354 -3.927 1.00 1.00 O ATOM 173 CB PRO A 13 -4.738 4.227 -7.131 1.00 1.00 C ATOM 174 CG PRO A 13 -6.193 4.449 -6.710 1.00 1.00 C ATOM 175 CD PRO A 13 -6.515 3.344 -5.703 1.00 1.00 C ATOM 0 HA PRO A 13 -3.470 2.580 -6.503 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.197 5.172 -7.190 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.680 3.765 -8.116 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.323 5.434 -6.263 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.860 4.399 -7.571 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.954 3.763 -4.797 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.243 2.645 -6.116 1.00 1.00 H new ATOM 183 N ALA A 14 -2.113 4.524 -5.528 1.00 1.00 N ATOM 184 CA ALA A 14 -1.245 5.384 -4.742 1.00 1.00 C ATOM 185 C ALA A 14 -1.929 6.749 -4.646 1.00 1.00 C ATOM 186 O ALA A 14 -2.055 7.427 -5.667 1.00 1.00 O ATOM 187 CB ALA A 14 0.117 5.493 -5.440 1.00 1.00 C ATOM 0 H ALA A 14 -1.744 4.282 -6.448 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.077 4.986 -3.741 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.775 6.137 -4.856 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.562 4.502 -5.526 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.017 5.918 -6.435 1.00 1.00 H new ATOM 193 N VAL A 15 -2.361 7.169 -3.455 1.00 1.00 N ATOM 194 CA VAL A 15 -3.007 8.470 -3.304 1.00 1.00 C ATOM 195 C VAL A 15 -1.936 9.481 -2.923 1.00 1.00 C ATOM 196 O VAL A 15 -1.220 9.343 -1.930 1.00 1.00 O ATOM 197 CB VAL A 15 -4.176 8.460 -2.316 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.928 9.801 -2.326 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.181 7.343 -2.637 1.00 1.00 C ATOM 0 H VAL A 15 -2.276 6.633 -2.592 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.465 8.749 -4.253 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.742 8.286 -1.331 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.752 9.761 -1.614 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.245 10.603 -2.046 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.321 9.991 -3.325 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -5.996 7.368 -1.914 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.581 7.491 -3.640 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.680 6.377 -2.585 1.00 1.00 H new ATOM 209 N GLN A 16 -1.854 10.496 -3.771 1.00 1.00 N ATOM 210 CA GLN A 16 -0.910 11.607 -3.715 1.00 1.00 C ATOM 211 C GLN A 16 -1.458 12.765 -2.877 1.00 1.00 C ATOM 212 O GLN A 16 -0.674 13.528 -2.316 1.00 1.00 O ATOM 213 CB GLN A 16 -0.568 12.086 -5.135 1.00 1.00 C ATOM 214 CG GLN A 16 -0.077 10.951 -6.050 1.00 1.00 C ATOM 215 CD GLN A 16 0.542 11.492 -7.337 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.060 11.456 -8.400 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.762 11.996 -7.270 1.00 1.00 N ATOM 0 H GLN A 16 -2.485 10.572 -4.569 1.00 1.00 H new ATOM 0 HA GLN A 16 0.000 11.250 -3.233 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.450 12.548 -5.579 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.200 12.857 -5.077 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.658 10.347 -5.518 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.912 10.294 -6.295 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.255 12.021 -6.377 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.210 12.360 -8.111 1.00 1.00 H new ATOM 226 N GLY A 17 -2.780 12.856 -2.747 1.00 1.00 N ATOM 227 CA GLY A 17 -3.463 13.906 -2.014 1.00 1.00 C ATOM 228 C GLY A 17 -3.533 15.206 -2.830 1.00 1.00 C ATOM 229 O GLY A 17 -2.947 15.287 -3.911 1.00 1.00 O ATOM 0 H GLY A 17 -3.419 12.179 -3.163 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.472 13.579 -1.762 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.944 14.092 -1.074 1.00 1.00 H new ATOM 233 N PRO A 18 -4.261 16.228 -2.353 1.00 1.00 N ATOM 234 CA PRO A 18 -4.497 17.459 -3.107 1.00 1.00 C ATOM 235 C PRO A 18 -3.367 18.501 -3.023 1.00 1.00 C ATOM 236 O PRO A 18 -3.437 19.528 -3.709 1.00 1.00 O ATOM 237 CB PRO A 18 -5.795 18.018 -2.508 1.00 1.00 C ATOM 238 CG PRO A 18 -5.750 17.557 -1.050 1.00 1.00 C ATOM 239 CD PRO A 18 -5.097 16.180 -1.158 1.00 1.00 C ATOM 0 HA PRO A 18 -4.552 17.238 -4.173 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.835 19.105 -2.583 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.673 17.630 -3.024 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.166 18.235 -0.428 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.746 17.500 -0.611 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.501 15.960 -0.273 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.850 15.396 -1.239 1.00 1.00 H new ATOM 247 N CYS A 19 -2.360 18.322 -2.164 1.00 1.00 N ATOM 248 CA CYS A 19 -1.321 19.327 -1.929 1.00 1.00 C ATOM 249 C CYS A 19 -0.261 19.380 -3.031 1.00 1.00 C ATOM 250 O CYS A 19 -0.360 18.704 -4.049 1.00 1.00 O ATOM 251 CB CYS A 19 -0.734 19.164 -0.525 1.00 1.00 C ATOM 252 SG CYS A 19 -2.017 19.482 0.699 1.00 1.00 S ATOM 0 H CYS A 19 -2.242 17.473 -1.611 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.795 20.307 -1.976 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.337 18.157 -0.399 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.098 19.854 -0.384 1.00 1.00 H new ATOM 257 N ARG A 20 0.715 20.279 -2.858 1.00 1.00 N ATOM 258 CA ARG A 20 1.805 20.527 -3.806 1.00 1.00 C ATOM 259 C ARG A 20 3.197 20.483 -3.166 1.00 1.00 C ATOM 260 O ARG A 20 4.188 20.842 -3.796 1.00 1.00 O ATOM 261 CB ARG A 20 1.526 21.807 -4.594 1.00 1.00 C ATOM 262 CG ARG A 20 0.548 21.571 -5.767 1.00 1.00 C ATOM 263 CD ARG A 20 -0.730 22.417 -5.720 1.00 1.00 C ATOM 264 NE ARG A 20 -1.698 21.967 -4.696 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.379 22.737 -3.834 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.109 24.037 -3.706 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.337 22.200 -3.088 1.00 1.00 N ATOM 0 H ARG A 20 0.769 20.871 -2.029 1.00 1.00 H new ATOM 0 HA ARG A 20 1.828 19.700 -4.516 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.112 22.561 -3.924 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.464 22.205 -4.980 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.069 21.777 -6.702 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.269 20.517 -5.782 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.462 23.455 -5.524 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.210 22.391 -6.698 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.866 20.963 -4.639 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.373 24.463 -4.269 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.638 24.605 -3.045 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.552 21.206 -3.172 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.858 22.781 -2.431 1.00 1.00 H new ATOM 281 N GLY A 21 3.244 20.151 -1.884 1.00 1.00 N ATOM 282 CA GLY A 21 4.482 19.908 -1.152 1.00 1.00 C ATOM 283 C GLY A 21 4.750 18.430 -1.466 1.00 1.00 C ATOM 284 O GLY A 21 3.781 17.717 -1.724 1.00 1.00 O ATOM 0 H GLY A 21 2.407 20.040 -1.311 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.292 20.552 -1.495 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.366 20.084 -0.083 1.00 1.00 H new ATOM 288 N TRP A 22 5.985 17.926 -1.401 1.00 1.00 N ATOM 289 CA TRP A 22 6.272 16.562 -1.839 1.00 1.00 C ATOM 290 C TRP A 22 6.987 15.746 -0.763 1.00 1.00 C ATOM 291 O TRP A 22 8.176 15.919 -0.509 1.00 1.00 O ATOM 292 CB TRP A 22 7.016 16.616 -3.180 1.00 1.00 C ATOM 293 CG TRP A 22 6.321 17.389 -4.277 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.898 18.376 -5.001 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.935 17.314 -4.760 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.982 18.913 -5.881 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.751 18.302 -5.775 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.796 16.542 -4.433 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.520 18.510 -6.422 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.559 16.732 -5.076 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.419 17.708 -6.076 1.00 1.00 C ATOM 0 H TRP A 22 6.795 18.439 -1.052 1.00 1.00 H new ATOM 0 HA TRP A 22 5.337 16.025 -2.000 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.998 17.058 -3.014 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.180 15.596 -3.526 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.925 18.696 -4.904 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.190 19.671 -6.532 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.878 15.785 -3.667 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.422 19.277 -7.176 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.711 16.123 -4.799 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.471 17.841 -6.576 1.00 1.00 H new ATOM 312 N GLU A 23 6.212 14.870 -0.136 1.00 1.00 N ATOM 313 CA GLU A 23 6.551 13.851 0.849 1.00 1.00 C ATOM 314 C GLU A 23 6.726 12.516 0.081 1.00 1.00 C ATOM 315 O GLU A 23 5.767 12.052 -0.548 1.00 1.00 O ATOM 316 CB GLU A 23 5.388 13.827 1.870 1.00 1.00 C ATOM 317 CG GLU A 23 5.252 12.597 2.778 1.00 1.00 C ATOM 318 CD GLU A 23 6.214 12.460 3.953 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.345 12.971 3.875 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.781 11.762 4.910 1.00 1.00 O ATOM 0 H GLU A 23 5.211 14.856 -0.330 1.00 1.00 H new ATOM 0 HA GLU A 23 7.477 14.040 1.393 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.486 14.705 2.509 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.455 13.938 1.317 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.237 12.587 3.175 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.359 11.709 2.155 1.00 1.00 H new ATOM 327 N PRO A 24 7.920 11.892 0.054 1.00 1.00 N ATOM 328 CA PRO A 24 8.139 10.574 -0.550 1.00 1.00 C ATOM 329 C PRO A 24 7.445 9.504 0.290 1.00 1.00 C ATOM 330 O PRO A 24 7.644 9.396 1.501 1.00 1.00 O ATOM 331 CB PRO A 24 9.659 10.395 -0.574 1.00 1.00 C ATOM 332 CG PRO A 24 10.142 11.214 0.623 1.00 1.00 C ATOM 333 CD PRO A 24 9.138 12.364 0.702 1.00 1.00 C ATOM 0 HA PRO A 24 7.726 10.488 -1.555 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.940 9.346 -0.480 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.090 10.758 -1.507 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.146 10.622 1.538 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.158 11.579 0.475 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.945 12.640 1.739 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.525 13.252 0.202 1.00 1.00 H new ATOM 341 N ARG A 25 6.642 8.674 -0.367 1.00 1.00 N ATOM 342 CA ARG A 25 5.947 7.548 0.246 1.00 1.00 C ATOM 343 C ARG A 25 6.146 6.318 -0.612 1.00 1.00 C ATOM 344 O ARG A 25 6.843 6.369 -1.619 1.00 1.00 O ATOM 345 CB ARG A 25 4.463 7.900 0.442 1.00 1.00 C ATOM 346 CG ARG A 25 4.261 8.982 1.501 1.00 1.00 C ATOM 347 CD ARG A 25 4.623 8.509 2.912 1.00 1.00 C ATOM 348 NE ARG A 25 4.381 9.550 3.921 1.00 1.00 N ATOM 349 CZ ARG A 25 3.336 9.680 4.744 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.314 8.834 4.702 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.361 10.670 5.630 1.00 1.00 N ATOM 0 H ARG A 25 6.452 8.768 -1.365 1.00 1.00 H new ATOM 0 HA ARG A 25 6.357 7.332 1.233 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.044 8.239 -0.505 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.914 7.004 0.731 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.869 9.850 1.247 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.221 9.307 1.488 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.038 7.623 3.158 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.673 8.216 2.938 1.00 1.00 H new ATOM 0 HE ARG A 25 5.104 10.265 4.004 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.316 8.065 4.032 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.527 8.953 5.340 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.161 11.302 5.667 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.580 10.798 6.273 1.00 1.00 H new ATOM 365 N TRP A 26 5.553 5.207 -0.206 1.00 1.00 N ATOM 366 CA TRP A 26 5.612 3.909 -0.846 1.00 1.00 C ATOM 367 C TRP A 26 4.183 3.471 -1.143 1.00 1.00 C ATOM 368 O TRP A 26 3.317 3.680 -0.300 1.00 1.00 O ATOM 369 CB TRP A 26 6.286 2.940 0.136 1.00 1.00 C ATOM 370 CG TRP A 26 7.771 3.039 0.222 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.495 3.907 0.964 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.731 2.247 -0.514 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.842 3.691 0.736 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.043 2.703 -0.209 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.596 1.190 -1.428 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.177 2.140 -0.818 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.704 0.718 -2.143 1.00 1.00 C ATOM 378 CH2 TRP A 26 10.996 1.151 -1.805 1.00 1.00 C ATOM 0 H TRP A 26 4.979 5.191 0.637 1.00 1.00 H new ATOM 0 HA TRP A 26 6.179 3.932 -1.777 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.870 3.110 1.129 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.024 1.921 -0.149 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.086 4.652 1.630 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.592 4.197 1.206 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.628 0.736 -1.581 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.169 2.459 -0.535 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.564 0.020 -2.955 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.854 0.725 -2.303 1.00 1.00 H new ATOM 389 N ALA A 27 3.902 2.901 -2.314 1.00 1.00 N ATOM 390 CA ALA A 27 2.584 2.337 -2.602 1.00 1.00 C ATOM 391 C ALA A 27 2.749 1.062 -3.409 1.00 1.00 C ATOM 392 O ALA A 27 3.680 0.936 -4.217 1.00 1.00 O ATOM 393 CB ALA A 27 1.669 3.312 -3.348 1.00 1.00 C ATOM 0 H ALA A 27 4.571 2.818 -3.080 1.00 1.00 H new ATOM 0 HA ALA A 27 2.104 2.125 -1.646 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.706 2.837 -3.534 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.522 4.207 -2.744 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.127 3.586 -4.298 1.00 1.00 H new ATOM 399 N TYR A 28 1.824 0.131 -3.192 1.00 1.00 N ATOM 400 CA TYR A 28 1.759 -1.116 -3.915 1.00 1.00 C ATOM 401 C TYR A 28 1.172 -0.871 -5.289 1.00 1.00 C ATOM 402 O TYR A 28 0.236 -0.086 -5.457 1.00 1.00 O ATOM 403 CB TYR A 28 0.899 -2.141 -3.169 1.00 1.00 C ATOM 404 CG TYR A 28 0.842 -3.463 -3.908 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.983 -4.282 -3.957 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.325 -3.852 -4.592 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.957 -5.497 -4.661 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.356 -5.063 -5.302 1.00 1.00 C ATOM 409 CZ TYR A 28 0.786 -5.891 -5.341 1.00 1.00 C ATOM 410 OH TYR A 28 0.754 -7.075 -6.009 1.00 1.00 O ATOM 0 H TYR A 28 1.088 0.233 -2.493 1.00 1.00 H new ATOM 0 HA TYR A 28 2.769 -1.515 -4.005 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.305 -2.299 -2.170 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.110 -1.749 -3.045 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.886 -3.975 -3.450 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.199 -3.218 -4.571 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.833 -6.129 -4.682 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.256 -5.361 -5.819 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.127 -7.194 -6.421 1.00 1.00 H new ATOM 420 N SER A 29 1.795 -1.452 -6.303 1.00 1.00 N ATOM 421 CA SER A 29 1.319 -1.453 -7.664 1.00 1.00 C ATOM 422 C SER A 29 1.039 -2.897 -8.070 1.00 1.00 C ATOM 423 O SER A 29 2.010 -3.638 -8.236 1.00 1.00 O ATOM 424 CB SER A 29 2.395 -0.751 -8.477 1.00 1.00 C ATOM 425 OG SER A 29 2.222 0.626 -8.197 1.00 1.00 O ATOM 0 H SER A 29 2.677 -1.952 -6.189 1.00 1.00 H new ATOM 0 HA SER A 29 0.380 -0.921 -7.821 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.391 -1.090 -8.191 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.282 -0.955 -9.542 1.00 1.00 H new ATOM 0 HG SER A 29 2.955 1.136 -8.601 1.00 1.00 H new ATOM 431 N PRO A 30 -0.226 -3.292 -8.318 1.00 1.00 N ATOM 432 CA PRO A 30 -0.527 -4.623 -8.833 1.00 1.00 C ATOM 433 C PRO A 30 -0.014 -4.770 -10.268 1.00 1.00 C ATOM 434 O PRO A 30 0.450 -5.841 -10.638 1.00 1.00 O ATOM 435 CB PRO A 30 -2.047 -4.791 -8.740 1.00 1.00 C ATOM 436 CG PRO A 30 -2.592 -3.367 -8.648 1.00 1.00 C ATOM 437 CD PRO A 30 -1.454 -2.568 -8.013 1.00 1.00 C ATOM 0 HA PRO A 30 -0.030 -5.403 -8.256 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.442 -5.310 -9.613 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.327 -5.379 -7.866 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -2.852 -2.976 -9.632 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.495 -3.325 -8.039 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.418 -1.555 -8.415 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.595 -2.479 -6.936 1.00 1.00 H new ATOM 445 N LEU A 31 0.002 -3.683 -11.050 1.00 1.00 N ATOM 446 CA LEU A 31 0.570 -3.642 -12.397 1.00 1.00 C ATOM 447 C LEU A 31 2.086 -3.882 -12.407 1.00 1.00 C ATOM 448 O LEU A 31 2.652 -4.141 -13.461 1.00 1.00 O ATOM 449 CB LEU A 31 0.256 -2.294 -13.063 1.00 1.00 C ATOM 450 CG LEU A 31 -1.239 -2.102 -13.393 1.00 1.00 C ATOM 451 CD1 LEU A 31 -1.937 -1.231 -12.338 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.408 -1.454 -14.769 1.00 1.00 C ATOM 0 H LEU A 31 -0.389 -2.789 -10.754 1.00 1.00 H new ATOM 0 HA LEU A 31 0.108 -4.453 -12.960 1.00 1.00 H new ATOM 0 HB2 LEU A 31 0.581 -1.488 -12.404 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.836 -2.208 -13.982 1.00 1.00 H new ATOM 0 HG LEU A 31 -1.700 -3.090 -13.395 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -2.989 -1.115 -12.600 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -1.857 -1.708 -11.361 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.462 -0.251 -12.303 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -2.469 -1.327 -14.984 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -0.917 -0.481 -14.776 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -0.958 -2.092 -15.529 1.00 1.00 H new ATOM 464 N LEU A 32 2.747 -3.768 -11.253 1.00 1.00 N ATOM 465 CA LEU A 32 4.161 -4.079 -11.045 1.00 1.00 C ATOM 466 C LEU A 32 4.313 -5.289 -10.116 1.00 1.00 C ATOM 467 O LEU A 32 5.429 -5.721 -9.836 1.00 1.00 O ATOM 468 CB LEU A 32 4.829 -2.844 -10.432 1.00 1.00 C ATOM 469 CG LEU A 32 5.143 -1.750 -11.470 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.455 -0.427 -10.761 1.00 1.00 C ATOM 471 CD2 LEU A 32 6.333 -2.127 -12.358 1.00 1.00 C ATOM 0 H LEU A 32 2.290 -3.442 -10.401 1.00 1.00 H new ATOM 0 HA LEU A 32 4.635 -4.331 -11.994 1.00 1.00 H new ATOM 0 HB2 LEU A 32 4.178 -2.430 -9.662 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.753 -3.145 -9.939 1.00 1.00 H new ATOM 0 HG LEU A 32 4.261 -1.644 -12.102 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.676 0.340 -11.503 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.594 -0.120 -10.167 1.00 1.00 H new ATOM 0 HD13 LEU A 32 6.318 -0.559 -10.108 1.00 1.00 H new ATOM 0 HD21 LEU A 32 6.519 -1.328 -13.075 1.00 1.00 H new ATOM 0 HD22 LEU A 32 7.218 -2.272 -11.738 1.00 1.00 H new ATOM 0 HD23 LEU A 32 6.110 -3.050 -12.893 1.00 1.00 H new ATOM 483 N GLN A 33 3.187 -5.790 -9.605 1.00 1.00 N ATOM 484 CA GLN A 33 2.997 -6.830 -8.616 1.00 1.00 C ATOM 485 C GLN A 33 3.847 -6.564 -7.362 1.00 1.00 C ATOM 486 O GLN A 33 4.144 -7.498 -6.615 1.00 1.00 O ATOM 487 CB GLN A 33 3.227 -8.199 -9.292 1.00 1.00 C ATOM 488 CG GLN A 33 2.560 -9.346 -8.517 1.00 1.00 C ATOM 489 CD GLN A 33 3.525 -10.468 -8.133 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.459 -11.570 -8.656 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.433 -10.224 -7.203 1.00 1.00 N ATOM 0 H GLN A 33 2.286 -5.427 -9.918 1.00 1.00 H new ATOM 0 HA GLN A 33 1.974 -6.836 -8.240 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.833 -8.172 -10.308 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.297 -8.389 -9.370 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.104 -8.945 -7.612 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.755 -9.762 -9.122 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.484 -9.302 -6.769 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.082 -10.958 -6.919 1.00 1.00 H new ATOM 500 N GLN A 34 4.221 -5.307 -7.082 1.00 1.00 N ATOM 501 CA GLN A 34 5.146 -4.996 -5.993 1.00 1.00 C ATOM 502 C GLN A 34 4.995 -3.533 -5.578 1.00 1.00 C ATOM 503 O GLN A 34 4.373 -2.732 -6.287 1.00 1.00 O ATOM 504 CB GLN A 34 6.569 -5.242 -6.527 1.00 1.00 C ATOM 505 CG GLN A 34 7.644 -5.482 -5.466 1.00 1.00 C ATOM 506 CD GLN A 34 8.979 -5.833 -6.118 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.948 -5.082 -6.024 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.088 -6.984 -6.762 1.00 1.00 N ATOM 0 H GLN A 34 3.894 -4.491 -7.599 1.00 1.00 H new ATOM 0 HA GLN A 34 4.941 -5.618 -5.121 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.543 -6.105 -7.193 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.865 -4.383 -7.129 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.758 -4.591 -4.849 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.334 -6.290 -4.804 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.282 -7.604 -6.838 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.978 -7.251 -7.182 1.00 1.00 H new ATOM 517 N CYS A 35 5.614 -3.160 -4.460 1.00 1.00 N ATOM 518 CA CYS A 35 5.652 -1.779 -4.007 1.00 1.00 C ATOM 519 C CYS A 35 6.822 -1.004 -4.574 1.00 1.00 C ATOM 520 O CYS A 35 7.934 -1.512 -4.751 1.00 1.00 O ATOM 521 CB CYS A 35 5.731 -1.696 -2.493 1.00 1.00 C ATOM 522 SG CYS A 35 4.155 -1.963 -1.683 1.00 1.00 S ATOM 0 H CYS A 35 6.103 -3.810 -3.845 1.00 1.00 H new ATOM 0 HA CYS A 35 4.725 -1.334 -4.368 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.446 -2.435 -2.133 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.115 -0.716 -2.210 1.00 1.00 H new ATOM 527 N HIS A 36 6.583 0.293 -4.745 1.00 1.00 N ATOM 528 CA HIS A 36 7.605 1.255 -5.167 1.00 1.00 C ATOM 529 C HIS A 36 7.405 2.624 -4.495 1.00 1.00 C ATOM 530 O HIS A 36 6.279 2.922 -4.090 1.00 1.00 O ATOM 531 CB HIS A 36 7.600 1.368 -6.704 1.00 1.00 C ATOM 532 CG HIS A 36 6.349 1.987 -7.289 1.00 1.00 C ATOM 533 ND1 HIS A 36 6.091 3.345 -7.372 1.00 1.00 N ATOM 534 CD2 HIS A 36 5.266 1.321 -7.795 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.867 3.505 -7.903 1.00 1.00 C ATOM 536 NE2 HIS A 36 4.362 2.290 -8.179 1.00 1.00 N ATOM 0 H HIS A 36 5.666 0.713 -4.594 1.00 1.00 H new ATOM 0 HA HIS A 36 8.582 0.894 -4.846 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.461 1.960 -7.014 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.729 0.372 -7.128 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.720 4.093 -7.081 1.00 1.00 H new ATOM 0 HD2 HIS A 36 5.143 0.251 -7.877 1.00 1.00 H new ATOM 0 HE1 HIS A 36 4.373 4.449 -8.078 1.00 1.00 H new ATOM 545 N PRO A 37 8.451 3.469 -4.394 1.00 1.00 N ATOM 546 CA PRO A 37 8.320 4.837 -3.892 1.00 1.00 C ATOM 547 C PRO A 37 7.425 5.690 -4.801 1.00 1.00 C ATOM 548 O PRO A 37 7.274 5.355 -5.981 1.00 1.00 O ATOM 549 CB PRO A 37 9.734 5.428 -3.861 1.00 1.00 C ATOM 550 CG PRO A 37 10.651 4.210 -3.876 1.00 1.00 C ATOM 551 CD PRO A 37 9.852 3.165 -4.654 1.00 1.00 C ATOM 0 HA PRO A 37 7.858 4.830 -2.905 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.915 6.073 -4.721 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.892 6.034 -2.969 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.602 4.430 -4.362 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.880 3.869 -2.866 1.00 1.00 H new ATOM 0 HD2 PRO A 37 10.073 3.217 -5.720 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.102 2.156 -4.325 1.00 1.00 H new ATOM 559 N PHE A 38 6.884 6.812 -4.319 1.00 1.00 N ATOM 560 CA PHE A 38 6.104 7.748 -5.116 1.00 1.00 C ATOM 561 C PHE A 38 6.055 9.089 -4.385 1.00 1.00 C ATOM 562 O PHE A 38 6.574 9.212 -3.274 1.00 1.00 O ATOM 563 CB PHE A 38 4.696 7.197 -5.418 1.00 1.00 C ATOM 564 CG PHE A 38 3.673 7.307 -4.302 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.723 6.445 -3.190 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.641 8.259 -4.393 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.736 6.531 -2.193 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.658 8.341 -3.395 1.00 1.00 C ATOM 569 CZ PHE A 38 1.699 7.472 -2.296 1.00 1.00 C ATOM 0 H PHE A 38 6.981 7.096 -3.344 1.00 1.00 H new ATOM 0 HA PHE A 38 6.582 7.891 -6.085 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.305 7.719 -6.292 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.792 6.146 -5.691 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.518 5.719 -3.103 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.605 8.932 -5.237 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.776 5.868 -1.341 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.869 9.074 -3.474 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.937 7.526 -1.533 1.00 1.00 H new ATOM 579 N VAL A 39 5.445 10.087 -5.018 1.00 1.00 N ATOM 580 CA VAL A 39 5.339 11.447 -4.519 1.00 1.00 C ATOM 581 C VAL A 39 3.914 11.638 -4.002 1.00 1.00 C ATOM 582 O VAL A 39 2.954 11.479 -4.758 1.00 1.00 O ATOM 583 CB VAL A 39 5.726 12.417 -5.654 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.400 13.866 -5.296 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.225 12.301 -5.977 1.00 1.00 C ATOM 0 H VAL A 39 4.996 9.962 -5.925 1.00 1.00 H new ATOM 0 HA VAL A 39 6.019 11.651 -3.692 1.00 1.00 H new ATOM 0 HB VAL A 39 5.139 12.136 -6.528 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.687 14.518 -6.121 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.330 13.963 -5.112 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.950 14.152 -4.399 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.479 12.993 -6.780 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.808 12.546 -5.089 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.452 11.282 -6.291 1.00 1.00 H new ATOM 595 N TYR A 40 3.789 11.970 -2.723 1.00 1.00 N ATOM 596 CA TYR A 40 2.573 12.301 -1.997 1.00 1.00 C ATOM 597 C TYR A 40 2.732 13.705 -1.408 1.00 1.00 C ATOM 598 O TYR A 40 3.830 14.256 -1.446 1.00 1.00 O ATOM 599 CB TYR A 40 2.357 11.191 -0.960 1.00 1.00 C ATOM 600 CG TYR A 40 1.488 11.511 0.237 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.093 11.660 0.146 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.107 11.607 1.491 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.668 11.901 1.303 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.350 11.763 2.656 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.047 11.917 2.570 1.00 1.00 C ATOM 606 OH TYR A 40 -0.765 12.107 3.701 1.00 1.00 O ATOM 0 H TYR A 40 4.608 12.018 -2.117 1.00 1.00 H new ATOM 0 HA TYR A 40 1.682 12.339 -2.623 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.921 10.333 -1.472 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.335 10.880 -0.592 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.395 11.589 -0.815 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.184 11.560 1.558 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.731 12.074 1.222 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.836 11.765 3.620 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.310 12.917 3.611 1.00 1.00 H new ATOM 616 N GLY A 41 1.658 14.299 -0.885 1.00 1.00 N ATOM 617 CA GLY A 41 1.664 15.680 -0.418 1.00 1.00 C ATOM 618 C GLY A 41 1.468 15.909 1.077 1.00 1.00 C ATOM 619 O GLY A 41 1.252 17.054 1.467 1.00 1.00 O ATOM 0 H GLY A 41 0.758 13.831 -0.775 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.613 16.131 -0.708 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.880 16.220 -0.949 1.00 1.00 H new ATOM 623 N GLY A 42 1.518 14.870 1.914 1.00 1.00 N ATOM 624 CA GLY A 42 1.476 14.966 3.380 1.00 1.00 C ATOM 625 C GLY A 42 0.099 15.256 3.979 1.00 1.00 C ATOM 626 O GLY A 42 -0.169 14.857 5.109 1.00 1.00 O ATOM 0 H GLY A 42 1.591 13.908 1.583 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.846 14.030 3.799 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.163 15.751 3.696 1.00 1.00 H new ATOM 630 N CYS A 43 -0.753 15.951 3.236 1.00 1.00 N ATOM 631 CA CYS A 43 -2.147 16.245 3.522 1.00 1.00 C ATOM 632 C CYS A 43 -3.021 15.050 3.110 1.00 1.00 C ATOM 633 O CYS A 43 -2.486 13.969 2.857 1.00 1.00 O ATOM 634 CB CYS A 43 -2.514 17.585 2.895 1.00 1.00 C ATOM 635 SG CYS A 43 -2.673 17.615 1.104 1.00 1.00 S ATOM 0 H CYS A 43 -0.461 16.355 2.346 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.330 16.368 4.590 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.458 17.917 3.327 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.758 18.315 3.183 1.00 1.00 H new ATOM 640 N GLU A 44 -4.347 15.200 3.164 1.00 1.00 N ATOM 641 CA GLU A 44 -5.369 14.170 2.944 1.00 1.00 C ATOM 642 C GLU A 44 -4.957 13.121 1.900 1.00 1.00 C ATOM 643 O GLU A 44 -4.499 13.444 0.801 1.00 1.00 O ATOM 644 CB GLU A 44 -6.687 14.801 2.473 1.00 1.00 C ATOM 645 CG GLU A 44 -7.238 15.888 3.400 1.00 1.00 C ATOM 646 CD GLU A 44 -6.590 17.249 3.125 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.937 17.883 2.106 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.672 17.596 3.901 1.00 1.00 O ATOM 0 H GLU A 44 -4.765 16.106 3.377 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.491 13.675 3.907 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.536 15.229 1.482 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.435 14.015 2.371 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.317 15.966 3.269 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.063 15.604 4.438 1.00 1.00 H new ATOM 655 N GLY A 45 -5.168 11.847 2.229 1.00 1.00 N ATOM 656 CA GLY A 45 -4.783 10.706 1.422 1.00 1.00 C ATOM 657 C GLY A 45 -5.357 9.436 2.040 1.00 1.00 C ATOM 658 O GLY A 45 -6.059 9.501 3.051 1.00 1.00 O ATOM 0 H GLY A 45 -5.629 11.579 3.098 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.150 10.826 0.403 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.697 10.637 1.364 1.00 1.00 H new ATOM 662 N ASN A 46 -5.048 8.288 1.434 1.00 1.00 N ATOM 663 CA ASN A 46 -5.605 6.991 1.806 1.00 1.00 C ATOM 664 C ASN A 46 -4.498 6.064 2.310 1.00 1.00 C ATOM 665 O ASN A 46 -3.348 6.465 2.485 1.00 1.00 O ATOM 666 CB ASN A 46 -6.336 6.340 0.623 1.00 1.00 C ATOM 667 CG ASN A 46 -7.567 7.067 0.100 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.561 8.270 -0.131 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.622 6.324 -0.169 1.00 1.00 N ATOM 0 H ASN A 46 -4.390 8.235 0.656 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.328 7.154 2.605 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.628 6.234 -0.199 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.634 5.334 0.918 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.454 6.749 -0.577 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.606 5.324 0.031 1.00 1.00 H new ATOM 676 N GLY A 47 -4.840 4.791 2.482 1.00 1.00 N ATOM 677 CA GLY A 47 -4.020 3.756 3.071 1.00 1.00 C ATOM 678 C GLY A 47 -2.892 3.220 2.211 1.00 1.00 C ATOM 679 O GLY A 47 -1.851 2.888 2.783 1.00 1.00 O ATOM 0 H GLY A 47 -5.754 4.441 2.194 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -3.591 4.144 3.995 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -4.666 2.922 3.345 1.00 1.00 H new ATOM 683 N ASN A 48 -3.052 3.121 0.881 1.00 1.00 N ATOM 684 CA ASN A 48 -1.971 2.681 -0.012 1.00 1.00 C ATOM 685 C ASN A 48 -1.002 3.837 -0.223 1.00 1.00 C ATOM 686 O ASN A 48 -0.949 4.495 -1.263 1.00 1.00 O ATOM 687 CB ASN A 48 -2.440 2.086 -1.344 1.00 1.00 C ATOM 688 CG ASN A 48 -1.264 1.438 -2.081 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.219 1.151 -1.503 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.401 1.180 -3.367 1.00 1.00 N ATOM 0 H ASN A 48 -3.924 3.341 0.400 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.469 1.851 0.484 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.218 1.344 -1.165 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.880 2.867 -1.964 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.638 0.741 -3.883 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.270 1.419 -3.845 1.00 1.00 H new ATOM 697 N ASN A 49 -0.298 4.117 0.858 1.00 1.00 N ATOM 698 CA ASN A 49 0.616 5.197 1.088 1.00 1.00 C ATOM 699 C ASN A 49 1.355 4.723 2.332 1.00 1.00 C ATOM 700 O ASN A 49 0.741 4.579 3.387 1.00 1.00 O ATOM 701 CB ASN A 49 -0.213 6.456 1.357 1.00 1.00 C ATOM 702 CG ASN A 49 0.667 7.656 1.585 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.620 7.601 2.352 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.386 8.754 0.913 1.00 1.00 N ATOM 0 H ASN A 49 -0.368 3.520 1.682 1.00 1.00 H new ATOM 0 HA ASN A 49 1.297 5.435 0.271 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.876 6.644 0.512 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.846 6.297 2.230 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.968 9.584 1.026 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.414 8.774 0.280 1.00 1.00 H new ATOM 711 N PHE A 50 2.642 4.434 2.218 1.00 1.00 N ATOM 712 CA PHE A 50 3.455 3.841 3.265 1.00 1.00 C ATOM 713 C PHE A 50 4.736 4.617 3.456 1.00 1.00 C ATOM 714 O PHE A 50 5.185 5.358 2.581 1.00 1.00 O ATOM 715 CB PHE A 50 3.722 2.370 2.897 1.00 1.00 C ATOM 716 CG PHE A 50 2.486 1.530 3.143 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.173 1.120 4.452 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.590 1.254 2.092 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.976 0.432 4.716 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.386 0.582 2.358 1.00 1.00 C ATOM 721 CZ PHE A 50 0.071 0.187 3.671 1.00 1.00 C ATOM 0 H PHE A 50 3.167 4.613 1.362 1.00 1.00 H new ATOM 0 HA PHE A 50 2.927 3.879 4.218 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.015 2.298 1.850 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.554 1.986 3.488 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.857 1.335 5.259 1.00 1.00 H new ATOM 0 HD2 PHE A 50 1.828 1.559 1.084 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.754 0.094 5.717 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.300 0.368 1.552 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.868 -0.305 3.875 1.00 1.00 H new ATOM 731 N HIS A 51 5.349 4.413 4.616 1.00 1.00 N ATOM 732 CA HIS A 51 6.580 5.088 4.991 1.00 1.00 C ATOM 733 C HIS A 51 7.798 4.249 4.635 1.00 1.00 C ATOM 734 O HIS A 51 8.910 4.768 4.670 1.00 1.00 O ATOM 735 CB HIS A 51 6.573 5.340 6.503 1.00 1.00 C ATOM 736 CG HIS A 51 5.517 6.332 6.927 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.714 7.683 7.165 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.179 6.067 7.046 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.506 8.221 7.430 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.564 7.259 7.344 1.00 1.00 N ATOM 0 H HIS A 51 5.001 3.769 5.326 1.00 1.00 H new ATOM 0 HA HIS A 51 6.636 6.029 4.445 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.408 4.396 7.023 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.553 5.706 6.810 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.700 5.106 6.928 1.00 1.00 H new ATOM 0 HE1 HIS A 51 4.322 9.257 7.673 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.562 7.394 7.478 1.00 1.00 H new ATOM 749 N SER A 52 7.613 2.984 4.270 1.00 1.00 N ATOM 750 CA SER A 52 8.732 2.086 4.052 1.00 1.00 C ATOM 751 C SER A 52 8.380 1.019 3.030 1.00 1.00 C ATOM 752 O SER A 52 7.212 0.785 2.719 1.00 1.00 O ATOM 753 CB SER A 52 9.116 1.461 5.410 1.00 1.00 C ATOM 754 OG SER A 52 7.959 1.165 6.171 1.00 1.00 O ATOM 0 H SER A 52 6.697 2.562 4.120 1.00 1.00 H new ATOM 0 HA SER A 52 9.582 2.637 3.649 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.692 0.550 5.247 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.756 2.148 5.964 1.00 1.00 H new ATOM 0 HG SER A 52 8.037 0.264 6.549 1.00 1.00 H new ATOM 760 N ARG A 53 9.426 0.368 2.514 1.00 1.00 N ATOM 761 CA ARG A 53 9.289 -0.777 1.624 1.00 1.00 C ATOM 762 C ARG A 53 8.582 -1.886 2.395 1.00 1.00 C ATOM 763 O ARG A 53 7.602 -2.409 1.902 1.00 1.00 O ATOM 764 CB ARG A 53 10.661 -1.191 1.093 1.00 1.00 C ATOM 765 CG ARG A 53 10.608 -2.445 0.215 1.00 1.00 C ATOM 766 CD ARG A 53 9.731 -2.379 -1.043 1.00 1.00 C ATOM 767 NE ARG A 53 9.745 -3.690 -1.703 1.00 1.00 N ATOM 768 CZ ARG A 53 10.032 -4.042 -2.960 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.163 -3.155 -3.940 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.192 -5.327 -3.228 1.00 1.00 N ATOM 0 H ARG A 53 10.394 0.625 2.706 1.00 1.00 H new ATOM 0 HA ARG A 53 8.688 -0.535 0.748 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.085 -0.368 0.517 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.331 -1.371 1.934 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.625 -2.685 -0.094 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.257 -3.274 0.829 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.711 -2.102 -0.777 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.103 -1.612 -1.722 1.00 1.00 H new ATOM 0 HE ARG A 53 9.491 -4.469 -1.096 1.00 1.00 H new ATOM 0 HH11 ARG A 53 10.044 -2.161 -3.747 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.383 -3.468 -4.885 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.096 -6.019 -2.485 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.412 -5.626 -4.178 1.00 1.00 H new ATOM 784 N GLU A 54 9.076 -2.189 3.595 1.00 1.00 N ATOM 785 CA GLU A 54 8.530 -3.125 4.573 1.00 1.00 C ATOM 786 C GLU A 54 7.013 -3.037 4.711 1.00 1.00 C ATOM 787 O GLU A 54 6.310 -3.951 4.294 1.00 1.00 O ATOM 788 CB GLU A 54 9.301 -2.831 5.876 1.00 1.00 C ATOM 789 CG GLU A 54 8.693 -3.242 7.231 1.00 1.00 C ATOM 790 CD GLU A 54 7.844 -2.111 7.841 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.145 -0.928 7.540 1.00 1.00 O ATOM 792 OE2 GLU A 54 6.832 -2.408 8.501 1.00 1.00 O ATOM 0 H GLU A 54 9.934 -1.752 3.933 1.00 1.00 H new ATOM 0 HA GLU A 54 8.670 -4.161 4.264 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.274 -3.315 5.795 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.482 -1.757 5.912 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.075 -4.130 7.098 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.492 -3.510 7.922 1.00 1.00 H new ATOM 799 N SER A 55 6.522 -1.913 5.220 1.00 1.00 N ATOM 800 CA SER A 55 5.094 -1.761 5.524 1.00 1.00 C ATOM 801 C SER A 55 4.219 -1.899 4.265 1.00 1.00 C ATOM 802 O SER A 55 3.115 -2.453 4.278 1.00 1.00 O ATOM 803 CB SER A 55 4.864 -0.435 6.269 1.00 1.00 C ATOM 804 OG SER A 55 5.383 0.706 5.597 1.00 1.00 O ATOM 0 H SER A 55 7.087 -1.091 5.433 1.00 1.00 H new ATOM 0 HA SER A 55 4.784 -2.574 6.181 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.794 -0.298 6.422 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.321 -0.501 7.256 1.00 1.00 H new ATOM 0 HG SER A 55 6.357 0.730 5.699 1.00 1.00 H new ATOM 810 N CYS A 56 4.739 -1.412 3.143 1.00 1.00 N ATOM 811 CA CYS A 56 4.077 -1.516 1.863 1.00 1.00 C ATOM 812 C CYS A 56 4.007 -2.962 1.393 1.00 1.00 C ATOM 813 O CYS A 56 2.971 -3.408 0.912 1.00 1.00 O ATOM 814 CB CYS A 56 4.872 -0.671 0.875 1.00 1.00 C ATOM 815 SG CYS A 56 3.955 -0.252 -0.611 1.00 1.00 S ATOM 0 H CYS A 56 5.638 -0.932 3.104 1.00 1.00 H new ATOM 0 HA CYS A 56 3.050 -1.160 1.941 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.189 0.248 1.368 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.777 -1.210 0.594 1.00 1.00 H new ATOM 820 N GLU A 57 5.119 -3.678 1.507 1.00 1.00 N ATOM 821 CA GLU A 57 5.190 -5.075 1.095 1.00 1.00 C ATOM 822 C GLU A 57 4.212 -5.900 1.940 1.00 1.00 C ATOM 823 O GLU A 57 3.601 -6.834 1.426 1.00 1.00 O ATOM 824 CB GLU A 57 6.614 -5.596 1.069 1.00 1.00 C ATOM 825 CG GLU A 57 7.363 -4.867 -0.058 1.00 1.00 C ATOM 826 CD GLU A 57 7.363 -5.508 -1.455 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.253 -6.364 -1.663 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.758 -4.945 -2.400 1.00 1.00 O ATOM 0 H GLU A 57 5.992 -3.310 1.885 1.00 1.00 H new ATOM 0 HA GLU A 57 4.869 -5.172 0.058 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.102 -5.420 2.028 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.623 -6.673 0.899 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.939 -3.867 -0.149 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.400 -4.746 0.254 1.00 1.00 H new ATOM 835 N ASP A 58 4.026 -5.535 3.217 1.00 1.00 N ATOM 836 CA ASP A 58 3.019 -6.143 4.091 1.00 1.00 C ATOM 837 C ASP A 58 1.629 -5.843 3.518 1.00 1.00 C ATOM 838 O ASP A 58 0.787 -6.742 3.478 1.00 1.00 O ATOM 839 CB ASP A 58 3.152 -5.643 5.535 1.00 1.00 C ATOM 840 CG ASP A 58 1.975 -6.086 6.408 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.027 -7.186 7.004 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.014 -5.304 6.594 1.00 1.00 O ATOM 0 H ASP A 58 4.574 -4.805 3.672 1.00 1.00 H new ATOM 0 HA ASP A 58 3.172 -7.222 4.124 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.082 -6.017 5.964 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.215 -4.555 5.537 1.00 1.00 H new ATOM 847 N ALA A 59 1.396 -4.616 3.018 1.00 1.00 N ATOM 848 CA ALA A 59 0.149 -4.279 2.325 1.00 1.00 C ATOM 849 C ALA A 59 -0.090 -5.173 1.092 1.00 1.00 C ATOM 850 O ALA A 59 -1.245 -5.424 0.760 1.00 1.00 O ATOM 851 CB ALA A 59 0.101 -2.797 1.956 1.00 1.00 C ATOM 0 H ALA A 59 2.059 -3.844 3.083 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.666 -4.475 3.022 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.836 -2.580 1.444 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.168 -2.194 2.862 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.937 -2.558 1.299 1.00 1.00 H new ATOM 857 N CYS A 60 0.975 -5.585 0.395 1.00 1.00 N ATOM 858 CA CYS A 60 1.170 -6.505 -0.710 1.00 1.00 C ATOM 859 C CYS A 60 2.587 -6.431 -1.275 1.00 1.00 C ATOM 860 O CYS A 60 3.143 -5.340 -1.335 1.00 1.00 O ATOM 861 CB CYS A 60 0.164 -6.402 -1.844 1.00 1.00 C ATOM 862 SG CYS A 60 -1.428 -7.240 -1.689 1.00 1.00 S ATOM 0 H CYS A 60 1.883 -5.199 0.654 1.00 1.00 H new ATOM 0 HA CYS A 60 1.000 -7.478 -0.250 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.037 -5.343 -2.009 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.647 -6.779 -2.746 1.00 1.00 H new ATOM 867 N PRO A 61 3.108 -7.523 -1.871 1.00 1.00 N ATOM 868 CA PRO A 61 2.411 -8.776 -2.157 1.00 1.00 C ATOM 869 C PRO A 61 2.526 -9.835 -1.034 1.00 1.00 C ATOM 870 O PRO A 61 3.448 -10.648 -1.033 1.00 1.00 O ATOM 871 CB PRO A 61 3.065 -9.249 -3.463 1.00 1.00 C ATOM 872 CG PRO A 61 4.524 -8.803 -3.312 1.00 1.00 C ATOM 873 CD PRO A 61 4.420 -7.509 -2.504 1.00 1.00 C ATOM 0 HA PRO A 61 1.334 -8.627 -2.235 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.986 -10.329 -3.584 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.594 -8.795 -4.335 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.121 -9.553 -2.794 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.995 -8.635 -4.281 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.211 -7.453 -1.756 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.530 -6.638 -3.150 1.00 1.00 H new