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= 1.06 K(o=2.6,f=-1.6!) USER MOD Set 1.2: A 55 SER OG : rot -89:sc= 1.58 USER MOD Set 2.1: A 29 SER OG : rot 162:sc= 0.0886! USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.35 K(o=1.4,f=-9.3!) USER MOD Single : A 16 GLN : amide:sc= 1.04 K(o=1,f=-2.7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0.994 K(o=0.99,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.3) USER MOD Single : A 40 TYR OH : rot -41:sc= 1.17 USER MOD Single : A 46 ASN : amide:sc= 0.017 K(o=0.017,f=-1.4) USER MOD Single : A 48 ASN : amide:sc= 1.21 K(o=1.2,f=-8.1!) USER MOD Single : A 49 ASN : amide:sc= 0.104 K(o=0.1,f=-4.4!) USER MOD Single : A 52 SER OG : rot 173:sc= -0.257 USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.278 -1.591 1.549 1.00 1.00 N ATOM 115 CA ALA A 9 -4.491 -0.590 0.874 1.00 1.00 C ATOM 116 C ALA A 9 -3.745 -1.157 -0.333 1.00 1.00 C ATOM 117 O ALA A 9 -3.649 -0.463 -1.341 1.00 1.00 O ATOM 118 CB ALA A 9 -3.513 -0.002 1.886 1.00 1.00 C ATOM 0 HA ALA A 9 -5.154 0.183 0.485 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.903 0.760 1.402 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.068 0.447 2.710 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.868 -0.792 2.271 1.00 1.00 H new ATOM 124 N CYS A 10 -3.259 -2.401 -0.271 1.00 1.00 N ATOM 125 CA CYS A 10 -2.579 -3.034 -1.400 1.00 1.00 C ATOM 126 C CYS A 10 -3.390 -2.942 -2.697 1.00 1.00 C ATOM 127 O CYS A 10 -2.834 -2.675 -3.763 1.00 1.00 O ATOM 128 CB CYS A 10 -2.321 -4.514 -1.083 1.00 1.00 C ATOM 129 SG CYS A 10 -1.978 -5.596 -2.501 1.00 1.00 S ATOM 0 H CYS A 10 -3.326 -2.992 0.558 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.641 -2.499 -1.550 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -1.477 -4.574 -0.396 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.190 -4.907 -0.556 1.00 1.00 H new ATOM 134 N VAL A 11 -4.702 -3.148 -2.622 1.00 1.00 N ATOM 135 CA VAL A 11 -5.558 -3.229 -3.799 1.00 1.00 C ATOM 136 C VAL A 11 -6.179 -1.856 -4.130 1.00 1.00 C ATOM 137 O VAL A 11 -6.960 -1.746 -5.077 1.00 1.00 O ATOM 138 CB VAL A 11 -6.554 -4.402 -3.623 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.102 -4.882 -4.979 1.00 1.00 C ATOM 140 CG2 VAL A 11 -5.936 -5.634 -2.926 1.00 1.00 C ATOM 0 H VAL A 11 -5.202 -3.264 -1.740 1.00 1.00 H new ATOM 0 HA VAL A 11 -4.979 -3.467 -4.691 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.347 -3.995 -2.996 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -7.798 -5.706 -4.819 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -7.620 -4.060 -5.474 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -6.277 -5.220 -5.606 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -6.689 -6.417 -2.836 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -5.097 -6.003 -3.516 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -5.585 -5.352 -1.933 1.00 1.00 H new ATOM 150 N LEU A 12 -5.933 -0.830 -3.311 1.00 1.00 N ATOM 151 CA LEU A 12 -6.506 0.510 -3.388 1.00 1.00 C ATOM 152 C LEU A 12 -5.540 1.466 -4.102 1.00 1.00 C ATOM 153 O LEU A 12 -4.326 1.362 -3.925 1.00 1.00 O ATOM 154 CB LEU A 12 -6.860 0.917 -1.950 1.00 1.00 C ATOM 155 CG LEU A 12 -7.019 2.394 -1.552 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.452 2.919 -1.710 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.678 2.526 -0.059 1.00 1.00 C ATOM 0 H LEU A 12 -5.287 -0.922 -2.527 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.414 0.545 -3.989 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.797 0.418 -1.700 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.092 0.495 -1.302 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.364 2.967 -2.208 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.491 3.967 -1.412 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.761 2.827 -2.751 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.124 2.337 -1.079 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.784 3.567 0.248 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.357 1.905 0.526 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.652 2.200 0.110 1.00 1.00 H new ATOM 169 N PRO A 13 -6.042 2.406 -4.922 1.00 1.00 N ATOM 170 CA PRO A 13 -5.233 3.440 -5.559 1.00 1.00 C ATOM 171 C PRO A 13 -4.402 4.263 -4.564 1.00 1.00 C ATOM 172 O PRO A 13 -4.761 4.402 -3.395 1.00 1.00 O ATOM 173 CB PRO A 13 -6.229 4.340 -6.298 1.00 1.00 C ATOM 174 CG PRO A 13 -7.438 3.438 -6.548 1.00 1.00 C ATOM 175 CD PRO A 13 -7.424 2.477 -5.362 1.00 1.00 C ATOM 0 HA PRO A 13 -4.501 2.982 -6.224 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.499 5.210 -5.700 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.811 4.713 -7.233 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.364 4.012 -6.588 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.352 2.906 -7.495 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.071 2.836 -4.561 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.792 1.493 -5.652 1.00 1.00 H new ATOM 183 N ALA A 14 -3.328 4.883 -5.058 1.00 1.00 N ATOM 184 CA ALA A 14 -2.486 5.810 -4.311 1.00 1.00 C ATOM 185 C ALA A 14 -2.782 7.214 -4.836 1.00 1.00 C ATOM 186 O ALA A 14 -3.017 7.379 -6.035 1.00 1.00 O ATOM 187 CB ALA A 14 -1.012 5.441 -4.509 1.00 1.00 C ATOM 0 H ALA A 14 -3.014 4.747 -6.019 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.693 5.764 -3.242 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.385 6.135 -3.950 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.840 4.426 -4.150 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.762 5.499 -5.568 1.00 1.00 H new ATOM 193 N VAL A 15 -2.758 8.222 -3.964 1.00 1.00 N ATOM 194 CA VAL A 15 -3.111 9.603 -4.282 1.00 1.00 C ATOM 195 C VAL A 15 -2.100 10.503 -3.574 1.00 1.00 C ATOM 196 O VAL A 15 -1.584 10.149 -2.515 1.00 1.00 O ATOM 197 CB VAL A 15 -4.572 9.870 -3.848 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.976 11.350 -3.877 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.557 9.086 -4.732 1.00 1.00 C ATOM 0 H VAL A 15 -2.484 8.095 -2.990 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.066 9.808 -5.352 1.00 1.00 H new ATOM 0 HB VAL A 15 -4.620 9.535 -2.812 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -6.014 11.450 -3.559 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.334 11.916 -3.202 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -4.868 11.737 -4.890 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.578 9.289 -4.408 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.438 9.394 -5.771 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.354 8.019 -4.644 1.00 1.00 H new ATOM 209 N GLN A 16 -1.806 11.658 -4.178 1.00 1.00 N ATOM 210 CA GLN A 16 -0.870 12.630 -3.618 1.00 1.00 C ATOM 211 C GLN A 16 -1.534 13.510 -2.564 1.00 1.00 C ATOM 212 O GLN A 16 -0.941 13.769 -1.523 1.00 1.00 O ATOM 213 CB GLN A 16 -0.321 13.590 -4.682 1.00 1.00 C ATOM 214 CG GLN A 16 0.315 12.963 -5.920 1.00 1.00 C ATOM 215 CD GLN A 16 1.140 14.045 -6.609 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.595 14.996 -7.174 1.00 1.00 O ATOM 217 NE2 GLN A 16 2.453 13.974 -6.485 1.00 1.00 N ATOM 0 H GLN A 16 -2.212 11.943 -5.069 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.068 12.030 -3.188 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.137 14.234 -5.010 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.422 14.232 -4.208 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.946 12.119 -5.641 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.452 12.579 -6.593 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.878 13.176 -6.013 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.042 14.717 -6.861 1.00 1.00 H new ATOM 226 N GLY A 17 -2.730 13.992 -2.896 1.00 1.00 N ATOM 227 CA GLY A 17 -3.510 14.950 -2.147 1.00 1.00 C ATOM 228 C GLY A 17 -3.519 16.286 -2.884 1.00 1.00 C ATOM 229 O GLY A 17 -2.802 16.451 -3.882 1.00 1.00 O ATOM 0 H GLY A 17 -3.202 13.699 -3.752 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.529 14.585 -2.020 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.090 15.076 -1.149 1.00 1.00 H new ATOM 233 N PRO A 18 -4.338 17.244 -2.425 1.00 1.00 N ATOM 234 CA PRO A 18 -4.488 18.531 -3.089 1.00 1.00 C ATOM 235 C PRO A 18 -3.189 19.342 -3.026 1.00 1.00 C ATOM 236 O PRO A 18 -2.850 20.046 -3.978 1.00 1.00 O ATOM 237 CB PRO A 18 -5.660 19.221 -2.380 1.00 1.00 C ATOM 238 CG PRO A 18 -5.740 18.546 -1.008 1.00 1.00 C ATOM 239 CD PRO A 18 -5.221 17.133 -1.270 1.00 1.00 C ATOM 0 HA PRO A 18 -4.695 18.425 -4.154 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.488 20.293 -2.284 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.588 19.096 -2.937 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.130 19.066 -0.269 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.761 18.533 -0.627 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.685 16.746 -0.403 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.043 16.445 -1.470 1.00 1.00 H new ATOM 247 N CYS A 19 -2.433 19.228 -1.934 1.00 1.00 N ATOM 248 CA CYS A 19 -1.186 19.951 -1.745 1.00 1.00 C ATOM 249 C CYS A 19 -0.153 19.519 -2.778 1.00 1.00 C ATOM 250 O CYS A 19 -0.186 18.409 -3.311 1.00 1.00 O ATOM 251 CB CYS A 19 -0.630 19.722 -0.339 1.00 1.00 C ATOM 252 SG CYS A 19 -1.888 19.815 0.949 1.00 1.00 S ATOM 0 H CYS A 19 -2.676 18.623 -1.150 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.396 21.013 -1.872 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.152 18.743 -0.300 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.143 20.463 -0.136 1.00 1.00 H new ATOM 257 N ARG A 20 0.788 20.424 -3.017 1.00 1.00 N ATOM 258 CA ARG A 20 1.962 20.279 -3.883 1.00 1.00 C ATOM 259 C ARG A 20 3.273 20.163 -3.104 1.00 1.00 C ATOM 260 O ARG A 20 4.351 20.233 -3.688 1.00 1.00 O ATOM 261 CB ARG A 20 2.002 21.341 -4.991 1.00 1.00 C ATOM 262 CG ARG A 20 1.164 21.107 -6.269 1.00 1.00 C ATOM 263 CD ARG A 20 -0.357 20.874 -6.200 1.00 1.00 C ATOM 264 NE ARG A 20 -0.748 19.496 -5.854 1.00 1.00 N ATOM 265 CZ ARG A 20 -0.576 18.352 -6.529 1.00 1.00 C ATOM 266 NH1 ARG A 20 -0.140 18.360 -7.788 1.00 1.00 N ATOM 267 NH2 ARG A 20 -0.829 17.188 -5.948 1.00 1.00 N ATOM 0 H ARG A 20 0.752 21.346 -2.582 1.00 1.00 H new ATOM 0 HA ARG A 20 1.851 19.321 -4.390 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.683 22.287 -4.554 1.00 1.00 H new ATOM 0 HB3 ARG A 20 3.042 21.464 -5.294 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.324 21.970 -6.916 1.00 1.00 H new ATOM 0 HG3 ARG A 20 1.594 20.244 -6.777 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.783 21.555 -5.464 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.796 21.132 -7.164 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.226 19.398 -4.958 1.00 1.00 H new ATOM 0 HH11 ARG A 20 0.068 19.245 -8.250 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -0.014 17.481 -8.290 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.156 17.160 -4.982 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -0.696 16.320 -6.467 1.00 1.00 H new ATOM 281 N GLY A 21 3.190 20.112 -1.777 1.00 1.00 N ATOM 282 CA GLY A 21 4.370 19.843 -0.959 1.00 1.00 C ATOM 283 C GLY A 21 4.735 18.403 -1.343 1.00 1.00 C ATOM 284 O GLY A 21 3.833 17.654 -1.716 1.00 1.00 O ATOM 0 H GLY A 21 2.328 20.252 -1.250 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.181 20.537 -1.179 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.153 19.934 0.105 1.00 1.00 H new ATOM 288 N TRP A 22 5.988 17.967 -1.223 1.00 1.00 N ATOM 289 CA TRP A 22 6.406 16.662 -1.709 1.00 1.00 C ATOM 290 C TRP A 22 7.037 15.858 -0.583 1.00 1.00 C ATOM 291 O TRP A 22 8.116 16.178 -0.095 1.00 1.00 O ATOM 292 CB TRP A 22 7.341 16.854 -2.911 1.00 1.00 C ATOM 293 CG TRP A 22 6.760 17.501 -4.147 1.00 1.00 C ATOM 294 CD1 TRP A 22 7.451 18.347 -4.943 1.00 1.00 C ATOM 295 CD2 TRP A 22 5.425 17.394 -4.759 1.00 1.00 C ATOM 296 NE1 TRP A 22 6.651 18.785 -5.978 1.00 1.00 N ATOM 297 CE2 TRP A 22 5.391 18.233 -5.916 1.00 1.00 C ATOM 298 CE3 TRP A 22 4.227 16.702 -4.466 1.00 1.00 C ATOM 299 CZ2 TRP A 22 4.247 18.373 -6.719 1.00 1.00 C ATOM 300 CZ3 TRP A 22 3.070 16.844 -5.247 1.00 1.00 C ATOM 301 CH2 TRP A 22 3.086 17.660 -6.387 1.00 1.00 C ATOM 0 H TRP A 22 6.735 18.508 -0.788 1.00 1.00 H new ATOM 0 HA TRP A 22 5.546 16.085 -2.049 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.191 17.454 -2.585 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.731 15.876 -3.194 1.00 1.00 H new ATOM 0 HD1 TRP A 22 8.480 18.638 -4.791 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.955 19.438 -6.700 1.00 1.00 H new ATOM 0 HE3 TRP A 22 4.202 16.042 -3.612 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 4.261 19.022 -7.582 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 2.165 16.324 -4.969 1.00 1.00 H new ATOM 0 HH2 TRP A 22 2.206 17.739 -7.008 1.00 1.00 H new ATOM 312 N GLU A 23 6.318 14.819 -0.185 1.00 1.00 N ATOM 313 CA GLU A 23 6.605 13.881 0.888 1.00 1.00 C ATOM 314 C GLU A 23 6.767 12.485 0.240 1.00 1.00 C ATOM 315 O GLU A 23 5.799 11.974 -0.323 1.00 1.00 O ATOM 316 CB GLU A 23 5.411 13.992 1.865 1.00 1.00 C ATOM 317 CG GLU A 23 5.381 12.997 3.021 1.00 1.00 C ATOM 318 CD GLU A 23 6.519 13.146 4.027 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.643 12.741 3.671 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.223 13.352 5.223 1.00 1.00 O ATOM 0 H GLU A 23 5.438 14.591 -0.648 1.00 1.00 H new ATOM 0 HA GLU A 23 7.521 14.077 1.445 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.404 14.999 2.282 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.490 13.878 1.293 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.433 13.104 3.548 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.407 11.987 2.612 1.00 1.00 H new ATOM 327 N PRO A 24 7.953 11.843 0.238 1.00 1.00 N ATOM 328 CA PRO A 24 8.151 10.508 -0.336 1.00 1.00 C ATOM 329 C PRO A 24 7.474 9.443 0.528 1.00 1.00 C ATOM 330 O PRO A 24 7.725 9.319 1.729 1.00 1.00 O ATOM 331 CB PRO A 24 9.668 10.317 -0.406 1.00 1.00 C ATOM 332 CG PRO A 24 10.197 11.202 0.721 1.00 1.00 C ATOM 333 CD PRO A 24 9.214 12.370 0.737 1.00 1.00 C ATOM 0 HA PRO A 24 7.702 10.411 -1.325 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.947 9.274 -0.260 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.066 10.621 -1.374 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.211 10.674 1.675 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.216 11.536 0.526 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.098 12.768 1.745 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.570 13.188 0.110 1.00 1.00 H new ATOM 341 N ARG A 25 6.629 8.630 -0.096 1.00 1.00 N ATOM 342 CA ARG A 25 5.975 7.480 0.520 1.00 1.00 C ATOM 343 C ARG A 25 6.091 6.287 -0.409 1.00 1.00 C ATOM 344 O ARG A 25 6.711 6.389 -1.464 1.00 1.00 O ATOM 345 CB ARG A 25 4.517 7.840 0.866 1.00 1.00 C ATOM 346 CG ARG A 25 4.426 8.828 2.037 1.00 1.00 C ATOM 347 CD ARG A 25 4.909 8.177 3.339 1.00 1.00 C ATOM 348 NE ARG A 25 4.751 9.073 4.493 1.00 1.00 N ATOM 349 CZ ARG A 25 5.609 10.042 4.845 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.777 10.187 4.224 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.269 10.887 5.812 1.00 1.00 N ATOM 0 H ARG A 25 6.372 8.757 -1.075 1.00 1.00 H new ATOM 0 HA ARG A 25 6.462 7.208 1.457 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.034 8.272 -0.010 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.970 6.931 1.116 1.00 1.00 H new ATOM 0 HG2 ARG A 25 5.028 9.711 1.821 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.396 9.166 2.154 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.350 7.258 3.514 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.958 7.898 3.238 1.00 1.00 H new ATOM 0 HE ARG A 25 3.922 8.948 5.073 1.00 1.00 H new ATOM 0 HH11 ARG A 25 7.033 9.555 3.466 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.416 10.930 4.506 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.366 10.794 6.276 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.911 11.629 6.090 1.00 1.00 H new ATOM 365 N TRP A 26 5.547 5.142 -0.015 1.00 1.00 N ATOM 366 CA TRP A 26 5.553 3.925 -0.819 1.00 1.00 C ATOM 367 C TRP A 26 4.110 3.487 -1.055 1.00 1.00 C ATOM 368 O TRP A 26 3.276 3.700 -0.182 1.00 1.00 O ATOM 369 CB TRP A 26 6.383 2.864 -0.083 1.00 1.00 C ATOM 370 CG TRP A 26 7.868 3.033 -0.166 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.600 3.996 0.440 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.816 2.236 -0.927 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.934 3.831 0.122 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.124 2.764 -0.730 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.690 1.119 -1.775 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.254 2.197 -1.343 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.781 0.671 -2.534 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.069 1.159 -2.274 1.00 1.00 C ATOM 0 H TRP A 26 5.082 5.031 0.886 1.00 1.00 H new ATOM 0 HA TRP A 26 6.009 4.085 -1.796 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.093 2.866 0.968 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.124 1.884 -0.483 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.202 4.774 1.075 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.685 4.425 0.474 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.744 0.602 -1.842 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.246 2.551 -1.104 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.628 -0.052 -3.321 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.920 0.738 -2.789 1.00 1.00 H new ATOM 389 N ALA A 27 3.803 2.899 -2.215 1.00 1.00 N ATOM 390 CA ALA A 27 2.491 2.317 -2.507 1.00 1.00 C ATOM 391 C ALA A 27 2.682 1.015 -3.274 1.00 1.00 C ATOM 392 O ALA A 27 3.665 0.872 -4.013 1.00 1.00 O ATOM 393 CB ALA A 27 1.591 3.258 -3.321 1.00 1.00 C ATOM 0 H ALA A 27 4.466 2.813 -2.985 1.00 1.00 H new ATOM 0 HA ALA A 27 1.994 2.139 -1.553 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.632 2.774 -3.507 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.429 4.180 -2.763 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.072 3.489 -4.272 1.00 1.00 H new ATOM 399 N TYR A 28 1.732 0.091 -3.136 1.00 1.00 N ATOM 400 CA TYR A 28 1.733 -1.159 -3.881 1.00 1.00 C ATOM 401 C TYR A 28 1.076 -0.980 -5.239 1.00 1.00 C ATOM 402 O TYR A 28 0.110 -0.230 -5.387 1.00 1.00 O ATOM 403 CB TYR A 28 0.963 -2.258 -3.146 1.00 1.00 C ATOM 404 CG TYR A 28 1.086 -3.604 -3.852 1.00 1.00 C ATOM 405 CD1 TYR A 28 2.264 -4.367 -3.757 1.00 1.00 C ATOM 406 CD2 TYR A 28 0.033 -4.079 -4.653 1.00 1.00 C ATOM 407 CE1 TYR A 28 2.389 -5.586 -4.447 1.00 1.00 C ATOM 408 CE2 TYR A 28 0.121 -5.325 -5.295 1.00 1.00 C ATOM 409 CZ TYR A 28 1.306 -6.082 -5.201 1.00 1.00 C ATOM 410 OH TYR A 28 1.395 -7.302 -5.792 1.00 1.00 O ATOM 0 H TYR A 28 0.940 0.192 -2.502 1.00 1.00 H new ATOM 0 HA TYR A 28 2.778 -1.448 -3.991 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.339 -2.346 -2.127 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.088 -1.980 -3.074 1.00 1.00 H new ATOM 0 HD1 TYR A 28 3.082 -4.013 -3.147 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -0.856 -3.478 -4.776 1.00 1.00 H new ATOM 0 HE1 TYR A 28 3.314 -6.142 -4.399 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.718 -5.703 -5.860 1.00 1.00 H new ATOM 0 HH TYR A 28 0.563 -7.494 -6.272 1.00 1.00 H new ATOM 420 N SER A 29 1.670 -1.564 -6.273 1.00 1.00 N ATOM 421 CA SER A 29 1.121 -1.625 -7.610 1.00 1.00 C ATOM 422 C SER A 29 0.880 -3.086 -7.991 1.00 1.00 C ATOM 423 O SER A 29 1.868 -3.792 -8.207 1.00 1.00 O ATOM 424 CB SER A 29 2.069 -0.854 -8.511 1.00 1.00 C ATOM 425 OG SER A 29 1.789 0.501 -8.214 1.00 1.00 O ATOM 0 H SER A 29 2.578 -2.022 -6.194 1.00 1.00 H new ATOM 0 HA SER A 29 0.142 -1.156 -7.704 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.110 -1.102 -8.303 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.892 -1.078 -9.563 1.00 1.00 H new ATOM 0 HG SER A 29 2.530 1.063 -8.522 1.00 1.00 H new ATOM 431 N PRO A 30 -0.378 -3.537 -8.173 1.00 1.00 N ATOM 432 CA PRO A 30 -0.649 -4.884 -8.661 1.00 1.00 C ATOM 433 C PRO A 30 -0.204 -5.031 -10.116 1.00 1.00 C ATOM 434 O PRO A 30 0.302 -6.078 -10.494 1.00 1.00 O ATOM 435 CB PRO A 30 -2.156 -5.103 -8.493 1.00 1.00 C ATOM 436 CG PRO A 30 -2.741 -3.692 -8.482 1.00 1.00 C ATOM 437 CD PRO A 30 -1.627 -2.842 -7.873 1.00 1.00 C ATOM 0 HA PRO A 30 -0.092 -5.637 -8.103 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.565 -5.697 -9.310 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.381 -5.634 -7.568 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -2.996 -3.357 -9.487 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.653 -3.642 -7.888 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.626 -1.838 -8.298 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.764 -2.733 -6.797 1.00 1.00 H new ATOM 445 N LEU A 31 -0.305 -3.958 -10.910 1.00 1.00 N ATOM 446 CA LEU A 31 0.162 -3.910 -12.295 1.00 1.00 C ATOM 447 C LEU A 31 1.686 -4.032 -12.411 1.00 1.00 C ATOM 448 O LEU A 31 2.194 -4.262 -13.502 1.00 1.00 O ATOM 449 CB LEU A 31 -0.331 -2.625 -12.967 1.00 1.00 C ATOM 450 CG LEU A 31 -1.801 -2.754 -13.408 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.340 -1.361 -13.708 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.980 -3.635 -14.652 1.00 1.00 C ATOM 0 H LEU A 31 -0.723 -3.082 -10.598 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.258 -4.774 -12.810 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.228 -1.788 -12.276 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.293 -2.402 -13.833 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.347 -3.232 -12.595 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.381 -1.434 -14.022 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.274 -0.744 -12.812 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.751 -0.907 -14.505 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.037 -3.686 -14.912 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.422 -3.207 -15.485 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.608 -4.638 -14.444 1.00 1.00 H new ATOM 464 N LEU A 32 2.417 -3.852 -11.308 1.00 1.00 N ATOM 465 CA LEU A 32 3.862 -4.056 -11.212 1.00 1.00 C ATOM 466 C LEU A 32 4.175 -5.264 -10.323 1.00 1.00 C ATOM 467 O LEU A 32 5.340 -5.612 -10.148 1.00 1.00 O ATOM 468 CB LEU A 32 4.479 -2.785 -10.618 1.00 1.00 C ATOM 469 CG LEU A 32 4.647 -1.653 -11.650 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.929 -0.327 -10.933 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.792 -1.937 -12.630 1.00 1.00 C ATOM 0 H LEU A 32 2.003 -3.549 -10.426 1.00 1.00 H new ATOM 0 HA LEU A 32 4.279 -4.253 -12.199 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.851 -2.432 -9.800 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.453 -3.026 -10.191 1.00 1.00 H new ATOM 0 HG LEU A 32 3.717 -1.591 -12.214 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.046 0.467 -11.670 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.097 -0.087 -10.271 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.844 -0.417 -10.348 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.876 -1.114 -13.340 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.727 -2.037 -12.078 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.588 -2.862 -13.169 1.00 1.00 H new ATOM 483 N GLN A 33 3.134 -5.863 -9.734 1.00 1.00 N ATOM 484 CA GLN A 33 3.131 -6.931 -8.753 1.00 1.00 C ATOM 485 C GLN A 33 4.095 -6.612 -7.596 1.00 1.00 C ATOM 486 O GLN A 33 4.660 -7.517 -6.977 1.00 1.00 O ATOM 487 CB GLN A 33 3.371 -8.277 -9.466 1.00 1.00 C ATOM 488 CG GLN A 33 2.870 -9.459 -8.621 1.00 1.00 C ATOM 489 CD GLN A 33 3.932 -10.530 -8.380 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.871 -11.621 -8.930 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.921 -10.252 -7.548 1.00 1.00 N ATOM 0 H GLN A 33 2.182 -5.576 -9.962 1.00 1.00 H new ATOM 0 HA GLN A 33 2.157 -7.019 -8.272 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.862 -8.275 -10.430 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.435 -8.398 -9.668 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.518 -9.085 -7.660 1.00 1.00 H new ATOM 0 HG3 GLN A 33 2.013 -9.914 -9.119 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.964 -9.340 -7.094 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.641 -10.950 -7.360 1.00 1.00 H new ATOM 500 N GLN A 34 4.326 -5.325 -7.309 1.00 1.00 N ATOM 501 CA GLN A 34 5.319 -4.922 -6.324 1.00 1.00 C ATOM 502 C GLN A 34 5.037 -3.485 -5.891 1.00 1.00 C ATOM 503 O GLN A 34 4.275 -2.743 -6.517 1.00 1.00 O ATOM 504 CB GLN A 34 6.738 -5.056 -6.931 1.00 1.00 C ATOM 505 CG GLN A 34 7.851 -5.168 -5.870 1.00 1.00 C ATOM 506 CD GLN A 34 9.267 -5.329 -6.431 1.00 1.00 C ATOM 507 OE1 GLN A 34 10.224 -4.832 -5.845 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.450 -6.038 -7.534 1.00 1.00 N ATOM 0 H GLN A 34 3.834 -4.548 -7.750 1.00 1.00 H new ATOM 0 HA GLN A 34 5.264 -5.567 -5.447 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.769 -5.936 -7.573 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.937 -4.192 -7.565 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.824 -4.277 -5.242 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.633 -6.019 -5.225 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.650 -6.448 -8.015 1.00 1.00 H new ATOM 0 HE22 GLN A 34 10.391 -6.174 -7.902 1.00 1.00 H new ATOM 517 N CYS A 35 5.699 -3.081 -4.816 1.00 1.00 N ATOM 518 CA CYS A 35 5.671 -1.735 -4.292 1.00 1.00 C ATOM 519 C CYS A 35 6.669 -0.838 -4.989 1.00 1.00 C ATOM 520 O CYS A 35 7.712 -1.294 -5.456 1.00 1.00 O ATOM 521 CB CYS A 35 6.082 -1.790 -2.831 1.00 1.00 C ATOM 522 SG CYS A 35 4.972 -2.785 -1.841 1.00 1.00 S ATOM 0 H CYS A 35 6.289 -3.709 -4.270 1.00 1.00 H new ATOM 0 HA CYS A 35 4.666 -1.339 -4.438 1.00 1.00 H new ATOM 0 HB2 CYS A 35 7.091 -2.195 -2.756 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.114 -0.778 -2.428 1.00 1.00 H new ATOM 527 N HIS A 36 6.384 0.461 -4.976 1.00 1.00 N ATOM 528 CA HIS A 36 7.309 1.468 -5.479 1.00 1.00 C ATOM 529 C HIS A 36 7.180 2.757 -4.664 1.00 1.00 C ATOM 530 O HIS A 36 6.090 3.027 -4.146 1.00 1.00 O ATOM 531 CB HIS A 36 7.051 1.732 -6.976 1.00 1.00 C ATOM 532 CG HIS A 36 5.686 2.306 -7.286 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.273 3.604 -7.029 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.622 1.624 -7.811 1.00 1.00 C ATOM 535 CE1 HIS A 36 3.972 3.702 -7.355 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.574 2.519 -7.859 1.00 1.00 N ATOM 0 H HIS A 36 5.509 0.843 -4.618 1.00 1.00 H new ATOM 0 HA HIS A 36 8.328 1.097 -5.372 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.812 2.418 -7.347 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.171 0.797 -7.523 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.855 4.355 -6.657 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.606 0.591 -8.125 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.353 4.579 -7.233 1.00 1.00 H new ATOM 545 N PRO A 37 8.248 3.566 -4.548 1.00 1.00 N ATOM 546 CA PRO A 37 8.161 4.876 -3.914 1.00 1.00 C ATOM 547 C PRO A 37 7.212 5.766 -4.730 1.00 1.00 C ATOM 548 O PRO A 37 6.952 5.474 -5.904 1.00 1.00 O ATOM 549 CB PRO A 37 9.577 5.465 -3.944 1.00 1.00 C ATOM 550 CG PRO A 37 10.496 4.277 -4.223 1.00 1.00 C ATOM 551 CD PRO A 37 9.615 3.251 -4.929 1.00 1.00 C ATOM 0 HA PRO A 37 7.783 4.809 -2.894 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.671 6.226 -4.718 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.826 5.942 -2.996 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.340 4.569 -4.848 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.909 3.873 -3.299 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.741 3.307 -6.010 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.880 2.237 -4.629 1.00 1.00 H new ATOM 559 N PHE A 38 6.708 6.863 -4.170 1.00 1.00 N ATOM 560 CA PHE A 38 5.910 7.835 -4.897 1.00 1.00 C ATOM 561 C PHE A 38 5.991 9.152 -4.146 1.00 1.00 C ATOM 562 O PHE A 38 6.378 9.178 -2.977 1.00 1.00 O ATOM 563 CB PHE A 38 4.456 7.365 -5.098 1.00 1.00 C ATOM 564 CG PHE A 38 3.497 7.483 -3.922 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.529 6.555 -2.865 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.498 8.477 -3.937 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.546 6.600 -1.859 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.510 8.509 -2.941 1.00 1.00 C ATOM 569 CZ PHE A 38 1.528 7.565 -1.902 1.00 1.00 C ATOM 0 H PHE A 38 6.846 7.101 -3.188 1.00 1.00 H new ATOM 0 HA PHE A 38 6.307 7.959 -5.905 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.035 7.929 -5.930 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.483 6.319 -5.403 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.308 5.808 -2.826 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.493 9.220 -4.721 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.575 5.887 -1.048 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.735 9.261 -2.974 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.763 7.581 -1.140 1.00 1.00 H new ATOM 579 N VAL A 39 5.638 10.241 -4.823 1.00 1.00 N ATOM 580 CA VAL A 39 5.606 11.545 -4.198 1.00 1.00 C ATOM 581 C VAL A 39 4.159 11.767 -3.769 1.00 1.00 C ATOM 582 O VAL A 39 3.262 11.867 -4.613 1.00 1.00 O ATOM 583 CB VAL A 39 6.137 12.615 -5.169 1.00 1.00 C ATOM 584 CG1 VAL A 39 6.255 13.941 -4.424 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.526 12.263 -5.730 1.00 1.00 C ATOM 0 H VAL A 39 5.371 10.238 -5.807 1.00 1.00 H new ATOM 0 HA VAL A 39 6.255 11.613 -3.325 1.00 1.00 H new ATOM 0 HB VAL A 39 5.436 12.675 -6.002 1.00 1.00 H new ATOM 0 HG11 VAL A 39 6.631 14.707 -5.102 1.00 1.00 H new ATOM 0 HG12 VAL A 39 5.275 14.236 -4.050 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.944 13.828 -3.587 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.854 13.050 -6.409 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.237 12.172 -4.909 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.472 11.318 -6.270 1.00 1.00 H new ATOM 595 N TYR A 40 3.956 11.816 -2.462 1.00 1.00 N ATOM 596 CA TYR A 40 2.727 12.134 -1.758 1.00 1.00 C ATOM 597 C TYR A 40 2.840 13.606 -1.317 1.00 1.00 C ATOM 598 O TYR A 40 3.886 14.224 -1.543 1.00 1.00 O ATOM 599 CB TYR A 40 2.597 11.096 -0.630 1.00 1.00 C ATOM 600 CG TYR A 40 1.668 11.423 0.510 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.281 11.522 0.307 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.212 11.629 1.788 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.558 11.848 1.385 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.376 11.908 2.875 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.018 12.018 2.677 1.00 1.00 C ATOM 606 OH TYR A 40 -0.831 12.301 3.721 1.00 1.00 O ATOM 0 H TYR A 40 4.715 11.616 -1.811 1.00 1.00 H new ATOM 0 HA TYR A 40 1.811 12.066 -2.344 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.268 10.156 -1.073 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.590 10.923 -0.216 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.138 11.348 -0.673 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.281 11.572 1.933 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.619 11.969 1.224 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.795 12.039 3.862 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.510 12.950 3.441 1.00 1.00 H new ATOM 616 N GLY A 41 1.792 14.200 -0.736 1.00 1.00 N ATOM 617 CA GLY A 41 1.774 15.624 -0.411 1.00 1.00 C ATOM 618 C GLY A 41 1.447 15.985 1.035 1.00 1.00 C ATOM 619 O GLY A 41 1.193 17.155 1.316 1.00 1.00 O ATOM 0 H GLY A 41 0.937 13.706 -0.480 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.750 16.043 -0.655 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.046 16.113 -1.058 1.00 1.00 H new ATOM 623 N GLY A 42 1.445 15.016 1.951 1.00 1.00 N ATOM 624 CA GLY A 42 1.282 15.212 3.392 1.00 1.00 C ATOM 625 C GLY A 42 -0.156 15.443 3.846 1.00 1.00 C ATOM 626 O GLY A 42 -0.519 15.000 4.933 1.00 1.00 O ATOM 0 H GLY A 42 1.561 14.034 1.700 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.676 14.338 3.911 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.887 16.065 3.700 1.00 1.00 H new ATOM 630 N CYS A 43 -0.962 16.139 3.051 1.00 1.00 N ATOM 631 CA CYS A 43 -2.389 16.316 3.293 1.00 1.00 C ATOM 632 C CYS A 43 -3.152 15.089 2.757 1.00 1.00 C ATOM 633 O CYS A 43 -2.534 14.061 2.465 1.00 1.00 O ATOM 634 CB CYS A 43 -2.837 17.664 2.742 1.00 1.00 C ATOM 635 SG CYS A 43 -2.587 17.913 0.982 1.00 1.00 S ATOM 0 H CYS A 43 -0.635 16.605 2.204 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.619 16.356 4.358 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.898 17.790 2.960 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.306 18.449 3.280 1.00 1.00 H new ATOM 640 N GLU A 44 -4.485 15.143 2.767 1.00 1.00 N ATOM 641 CA GLU A 44 -5.434 14.081 2.413 1.00 1.00 C ATOM 642 C GLU A 44 -4.928 13.171 1.284 1.00 1.00 C ATOM 643 O GLU A 44 -4.494 13.645 0.237 1.00 1.00 O ATOM 644 CB GLU A 44 -6.784 14.668 1.975 1.00 1.00 C ATOM 645 CG GLU A 44 -7.428 15.598 3.008 1.00 1.00 C ATOM 646 CD GLU A 44 -6.833 17.007 2.939 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.120 17.727 1.958 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.994 17.303 3.817 1.00 1.00 O ATOM 0 H GLU A 44 -4.969 15.997 3.044 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.547 13.485 3.318 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.644 15.218 1.045 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.471 13.850 1.761 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.503 15.647 2.836 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.284 15.189 4.008 1.00 1.00 H new ATOM 655 N GLY A 45 -5.056 11.856 1.445 1.00 1.00 N ATOM 656 CA GLY A 45 -4.698 10.866 0.442 1.00 1.00 C ATOM 657 C GLY A 45 -5.376 9.546 0.795 1.00 1.00 C ATOM 658 O GLY A 45 -6.167 9.494 1.741 1.00 1.00 O ATOM 0 H GLY A 45 -5.422 11.442 2.302 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.012 11.199 -0.547 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.616 10.738 0.407 1.00 1.00 H new ATOM 662 N ASN A 46 -5.059 8.473 0.065 1.00 1.00 N ATOM 663 CA ASN A 46 -5.659 7.168 0.342 1.00 1.00 C ATOM 664 C ASN A 46 -4.730 6.403 1.282 1.00 1.00 C ATOM 665 O ASN A 46 -3.616 6.825 1.590 1.00 1.00 O ATOM 666 CB ASN A 46 -5.870 6.292 -0.912 1.00 1.00 C ATOM 667 CG ASN A 46 -6.729 6.861 -2.033 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.010 8.048 -2.100 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.181 6.006 -2.935 1.00 1.00 N ATOM 0 H ASN A 46 -4.399 8.482 -0.712 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.641 7.364 0.772 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -4.890 6.057 -1.326 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.315 5.350 -0.593 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.772 6.335 -3.699 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.939 5.018 -2.867 1.00 1.00 H new ATOM 676 N GLY A 47 -5.183 5.214 1.670 1.00 1.00 N ATOM 677 CA GLY A 47 -4.510 4.344 2.624 1.00 1.00 C ATOM 678 C GLY A 47 -3.349 3.573 2.005 1.00 1.00 C ATOM 679 O GLY A 47 -2.569 2.981 2.743 1.00 1.00 O ATOM 0 H GLY A 47 -6.055 4.819 1.317 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.140 4.943 3.456 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.231 3.637 3.036 1.00 1.00 H new ATOM 683 N ASN A 48 -3.220 3.557 0.672 1.00 1.00 N ATOM 684 CA ASN A 48 -2.078 2.963 -0.018 1.00 1.00 C ATOM 685 C ASN A 48 -0.939 3.966 0.049 1.00 1.00 C ATOM 686 O ASN A 48 -0.628 4.672 -0.913 1.00 1.00 O ATOM 687 CB ASN A 48 -2.453 2.541 -1.440 1.00 1.00 C ATOM 688 CG ASN A 48 -1.373 1.680 -2.095 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.329 1.378 -1.530 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.589 1.255 -3.321 1.00 1.00 N ATOM 0 H ASN A 48 -3.913 3.960 0.041 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.755 2.040 0.464 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.391 1.987 -1.416 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.623 3.430 -2.047 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.891 0.680 -3.792 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.455 1.501 -3.801 1.00 1.00 H new ATOM 697 N ASN A 49 -0.413 4.097 1.262 1.00 1.00 N ATOM 698 CA ASN A 49 0.597 5.037 1.676 1.00 1.00 C ATOM 699 C ASN A 49 1.363 4.303 2.769 1.00 1.00 C ATOM 700 O ASN A 49 0.832 4.036 3.846 1.00 1.00 O ATOM 701 CB ASN A 49 -0.117 6.294 2.204 1.00 1.00 C ATOM 702 CG ASN A 49 0.835 7.426 2.558 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.908 7.223 3.112 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.461 8.653 2.231 1.00 1.00 N ATOM 0 H ASN A 49 -0.711 3.499 2.032 1.00 1.00 H new ATOM 0 HA ASN A 49 1.274 5.362 0.886 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.823 6.645 1.451 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.698 6.029 3.087 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.070 9.444 2.440 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.436 8.807 1.770 1.00 1.00 H new ATOM 711 N PHE A 50 2.620 3.987 2.492 1.00 1.00 N ATOM 712 CA PHE A 50 3.489 3.185 3.331 1.00 1.00 C ATOM 713 C PHE A 50 4.717 4.009 3.657 1.00 1.00 C ATOM 714 O PHE A 50 5.048 4.975 2.958 1.00 1.00 O ATOM 715 CB PHE A 50 3.814 1.862 2.618 1.00 1.00 C ATOM 716 CG PHE A 50 2.578 1.011 2.392 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.827 0.542 3.487 1.00 1.00 C ATOM 718 CD2 PHE A 50 2.151 0.718 1.086 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.663 -0.215 3.276 1.00 1.00 C ATOM 720 CE2 PHE A 50 1.003 -0.064 0.875 1.00 1.00 C ATOM 721 CZ PHE A 50 0.248 -0.512 1.968 1.00 1.00 C ATOM 0 H PHE A 50 3.080 4.299 1.636 1.00 1.00 H new ATOM 0 HA PHE A 50 3.008 2.916 4.271 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.286 2.075 1.659 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.536 1.300 3.211 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.148 0.765 4.494 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.707 1.095 0.241 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.088 -0.568 4.119 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.702 -0.320 -0.130 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.652 -1.085 1.804 1.00 1.00 H new ATOM 731 N HIS A 51 5.493 3.534 4.627 1.00 1.00 N ATOM 732 CA HIS A 51 6.620 4.305 5.136 1.00 1.00 C ATOM 733 C HIS A 51 7.868 3.902 4.364 1.00 1.00 C ATOM 734 O HIS A 51 8.791 4.699 4.216 1.00 1.00 O ATOM 735 CB HIS A 51 6.974 3.834 6.575 1.00 1.00 C ATOM 736 CG HIS A 51 5.854 3.467 7.516 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.820 2.270 8.216 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.688 4.143 7.753 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.642 2.216 8.864 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.941 3.342 8.603 1.00 1.00 N ATOM 0 H HIS A 51 5.363 2.626 5.073 1.00 1.00 H new ATOM 0 HA HIS A 51 6.356 5.360 5.070 1.00 1.00 H new ATOM 0 HB2 HIS A 51 7.628 2.967 6.487 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.556 4.625 7.047 1.00 1.00 H new ATOM 0 HD1 HIS A 51 6.553 1.561 8.236 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.406 5.107 7.357 1.00 1.00 H new ATOM 0 HE1 HIS A 51 4.310 1.403 9.492 1.00 1.00 H new ATOM 749 N SER A 52 7.870 2.683 3.836 1.00 1.00 N ATOM 750 CA SER A 52 9.029 2.090 3.205 1.00 1.00 C ATOM 751 C SER A 52 8.559 0.829 2.484 1.00 1.00 C ATOM 752 O SER A 52 7.357 0.552 2.408 1.00 1.00 O ATOM 753 CB SER A 52 10.053 1.815 4.335 1.00 1.00 C ATOM 754 OG SER A 52 9.350 1.359 5.474 1.00 1.00 O ATOM 0 H SER A 52 7.051 2.075 3.838 1.00 1.00 H new ATOM 0 HA SER A 52 9.509 2.726 2.462 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.780 1.069 4.014 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.610 2.722 4.571 1.00 1.00 H new ATOM 0 HG SER A 52 9.989 1.076 6.161 1.00 1.00 H new ATOM 760 N ARG A 53 9.506 0.062 1.938 1.00 1.00 N ATOM 761 CA ARG A 53 9.214 -1.231 1.335 1.00 1.00 C ATOM 762 C ARG A 53 8.532 -2.138 2.370 1.00 1.00 C ATOM 763 O ARG A 53 7.507 -2.705 2.049 1.00 1.00 O ATOM 764 CB ARG A 53 10.505 -1.826 0.758 1.00 1.00 C ATOM 765 CG ARG A 53 10.254 -2.962 -0.239 1.00 1.00 C ATOM 766 CD ARG A 53 9.729 -2.470 -1.599 1.00 1.00 C ATOM 767 NE ARG A 53 9.820 -3.529 -2.626 1.00 1.00 N ATOM 768 CZ ARG A 53 9.091 -4.651 -2.614 1.00 1.00 C ATOM 769 NH1 ARG A 53 7.848 -4.656 -2.153 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.593 -5.793 -3.056 1.00 1.00 N ATOM 0 H ARG A 53 10.492 0.323 1.904 1.00 1.00 H new ATOM 0 HA ARG A 53 8.516 -1.125 0.504 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.072 -1.037 0.264 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.123 -2.199 1.575 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.182 -3.513 -0.393 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.535 -3.661 0.189 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.693 -2.149 -1.496 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.302 -1.600 -1.919 1.00 1.00 H new ATOM 0 HE ARG A 53 10.480 -3.396 -3.392 1.00 1.00 H new ATOM 0 HH11 ARG A 53 7.432 -3.795 -1.799 1.00 1.00 H new ATOM 0 HH12 ARG A 53 7.308 -5.521 -2.152 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.548 -5.826 -3.412 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.025 -6.640 -3.040 1.00 1.00 H new ATOM 784 N GLU A 54 9.044 -2.177 3.599 1.00 1.00 N ATOM 785 CA GLU A 54 8.546 -2.851 4.805 1.00 1.00 C ATOM 786 C GLU A 54 7.032 -2.915 4.979 1.00 1.00 C ATOM 787 O GLU A 54 6.438 -3.979 4.855 1.00 1.00 O ATOM 788 CB GLU A 54 9.207 -2.008 5.923 1.00 1.00 C ATOM 789 CG GLU A 54 8.671 -1.939 7.369 1.00 1.00 C ATOM 790 CD GLU A 54 8.402 -0.449 7.707 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.367 0.274 8.029 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.265 0.049 7.488 1.00 1.00 O ATOM 0 H GLU A 54 9.914 -1.684 3.800 1.00 1.00 H new ATOM 0 HA GLU A 54 8.796 -3.912 4.789 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.240 -2.349 5.995 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.235 -0.982 5.557 1.00 1.00 H new ATOM 0 HG2 GLU A 54 7.756 -2.523 7.465 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.395 -2.364 8.065 1.00 1.00 H new ATOM 799 N SER A 55 6.401 -1.771 5.188 1.00 1.00 N ATOM 800 CA SER A 55 4.961 -1.677 5.429 1.00 1.00 C ATOM 801 C SER A 55 4.138 -2.034 4.196 1.00 1.00 C ATOM 802 O SER A 55 3.060 -2.633 4.258 1.00 1.00 O ATOM 803 CB SER A 55 4.658 -0.325 6.087 1.00 1.00 C ATOM 804 OG SER A 55 5.452 0.734 5.572 1.00 1.00 O ATOM 0 H SER A 55 6.875 -0.868 5.196 1.00 1.00 H new ATOM 0 HA SER A 55 4.639 -2.438 6.140 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.605 -0.085 5.943 1.00 1.00 H new ATOM 0 HB3 SER A 55 4.822 -0.405 7.162 1.00 1.00 H new ATOM 0 HG SER A 55 6.287 0.795 6.082 1.00 1.00 H new ATOM 810 N CYS A 56 4.693 -1.689 3.045 1.00 1.00 N ATOM 811 CA CYS A 56 4.089 -2.072 1.804 1.00 1.00 C ATOM 812 C CYS A 56 4.106 -3.571 1.636 1.00 1.00 C ATOM 813 O CYS A 56 3.097 -4.095 1.204 1.00 1.00 O ATOM 814 CB CYS A 56 4.866 -1.399 0.691 1.00 1.00 C ATOM 815 SG CYS A 56 3.972 -1.340 -0.865 1.00 1.00 S ATOM 0 H CYS A 56 5.554 -1.149 2.957 1.00 1.00 H new ATOM 0 HA CYS A 56 3.045 -1.761 1.781 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.118 -0.383 0.996 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.806 -1.929 0.542 1.00 1.00 H new ATOM 820 N GLU A 57 5.213 -4.233 1.963 1.00 1.00 N ATOM 821 CA GLU A 57 5.293 -5.695 1.921 1.00 1.00 C ATOM 822 C GLU A 57 4.354 -6.336 2.930 1.00 1.00 C ATOM 823 O GLU A 57 3.807 -7.392 2.618 1.00 1.00 O ATOM 824 CB GLU A 57 6.735 -6.234 1.899 1.00 1.00 C ATOM 825 CG GLU A 57 7.321 -5.800 0.548 1.00 1.00 C ATOM 826 CD GLU A 57 8.530 -6.568 0.009 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.671 -6.250 0.399 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.337 -7.186 -1.071 1.00 1.00 O ATOM 0 H GLU A 57 6.075 -3.778 2.263 1.00 1.00 H new ATOM 0 HA GLU A 57 4.915 -6.019 0.951 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.317 -5.828 2.727 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.749 -7.319 2.001 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.527 -5.863 -0.196 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.601 -4.750 0.628 1.00 1.00 H new ATOM 835 N ASP A 58 4.140 -5.702 4.089 1.00 1.00 N ATOM 836 CA ASP A 58 3.140 -6.168 5.054 1.00 1.00 C ATOM 837 C ASP A 58 1.782 -6.169 4.336 1.00 1.00 C ATOM 838 O ASP A 58 1.022 -7.130 4.474 1.00 1.00 O ATOM 839 CB ASP A 58 3.145 -5.304 6.324 1.00 1.00 C ATOM 840 CG ASP A 58 2.106 -5.754 7.357 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.295 -6.852 7.929 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.191 -4.948 7.645 1.00 1.00 O ATOM 0 H ASP A 58 4.646 -4.866 4.380 1.00 1.00 H new ATOM 0 HA ASP A 58 3.368 -7.177 5.397 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.136 -5.337 6.776 1.00 1.00 H new ATOM 0 HB3 ASP A 58 2.953 -4.266 6.052 1.00 1.00 H new ATOM 847 N ALA A 59 1.493 -5.149 3.499 1.00 1.00 N ATOM 848 CA ALA A 59 0.268 -5.209 2.696 1.00 1.00 C ATOM 849 C ALA A 59 0.371 -6.247 1.548 1.00 1.00 C ATOM 850 O ALA A 59 -0.465 -7.152 1.453 1.00 1.00 O ATOM 851 CB ALA A 59 -0.107 -3.817 2.184 1.00 1.00 C ATOM 0 H ALA A 59 2.065 -4.314 3.369 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.538 -5.555 3.343 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.019 -3.881 1.590 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.272 -3.150 3.030 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.702 -3.426 1.566 1.00 1.00 H new ATOM 857 N CYS A 60 1.330 -6.100 0.621 1.00 1.00 N ATOM 858 CA CYS A 60 1.602 -6.962 -0.529 1.00 1.00 C ATOM 859 C CYS A 60 3.053 -6.818 -1.034 1.00 1.00 C ATOM 860 O CYS A 60 3.621 -5.729 -0.974 1.00 1.00 O ATOM 861 CB CYS A 60 0.701 -6.564 -1.694 1.00 1.00 C ATOM 862 SG CYS A 60 -0.990 -7.165 -1.689 1.00 1.00 S ATOM 0 H CYS A 60 1.981 -5.316 0.663 1.00 1.00 H new ATOM 0 HA CYS A 60 1.424 -7.985 -0.199 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.669 -5.475 -1.736 1.00 1.00 H new ATOM 0 HB3 CYS A 60 1.175 -6.905 -2.615 1.00 1.00 H new ATOM 867 N PRO A 61 3.603 -7.796 -1.776 1.00 1.00 N ATOM 868 CA PRO A 61 2.917 -8.975 -2.275 1.00 1.00 C ATOM 869 C PRO A 61 2.795 -10.065 -1.208 1.00 1.00 C ATOM 870 O PRO A 61 3.790 -10.601 -0.728 1.00 1.00 O ATOM 871 CB PRO A 61 3.749 -9.436 -3.478 1.00 1.00 C ATOM 872 CG PRO A 61 5.171 -9.007 -3.118 1.00 1.00 C ATOM 873 CD PRO A 61 4.959 -7.731 -2.306 1.00 1.00 C ATOM 0 HA PRO A 61 1.888 -8.754 -2.557 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.680 -10.514 -3.623 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.411 -8.968 -4.402 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.687 -9.772 -2.538 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.773 -8.822 -4.008 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.688 -7.660 -1.499 1.00 1.00 H new ATOM 0 HD3 PRO A 61 5.089 -6.848 -2.931 1.00 1.00 H new