USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 32 HIS : no HE2:sc= -2.76! C(o=-4.2!,f=-14!) USER MOD Set 1.2: P 57 TYR OH : rot 80:sc= -1.44! USER MOD Single : A 19 MET CE :methyl 165:sc= -2.2! (180deg=-3.43!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -45:sc= 0.0927! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.113 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 28 TYR OH : rot 15:sc= -0.479 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -15.1! C(o=-15!,f=-21!) USER MOD Single : A 35 GLN : amide:sc= -0.931 K(o=-0.93,f=-4.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.444 USER MOD Single : A 37 THR OG1 : rot -149:sc= 0.785 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.429 K(o=-0.43,f=-1.3) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.312 2.741 -4.593 1.00 0.00 N ATOM 124 CA LEU A 13 5.104 1.413 -3.953 1.00 0.00 C ATOM 125 C LEU A 13 6.353 0.540 -4.137 1.00 0.00 C ATOM 126 O LEU A 13 7.039 0.650 -5.134 1.00 0.00 O ATOM 127 CB LEU A 13 3.898 0.801 -4.669 1.00 0.00 C ATOM 128 CG LEU A 13 2.654 0.911 -3.778 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.855 0.087 -2.503 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.415 2.376 -3.403 1.00 0.00 C ATOM 0 HA LEU A 13 4.930 1.494 -2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.726 1.315 -5.615 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.096 -0.244 -4.906 1.00 0.00 H new ATOM 0 HG LEU A 13 1.791 0.530 -4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.969 0.168 -1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.018 -0.958 -2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.722 0.463 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.531 2.450 -2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.281 2.759 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.263 2.963 -4.309 1.00 0.00 H new ATOM 142 N PRO A 14 6.616 -0.296 -3.162 1.00 0.00 N ATOM 143 CA PRO A 14 7.799 -1.180 -3.223 1.00 0.00 C ATOM 144 C PRO A 14 7.510 -2.444 -4.044 1.00 0.00 C ATOM 145 O PRO A 14 6.424 -2.633 -4.553 1.00 0.00 O ATOM 146 CB PRO A 14 8.077 -1.497 -1.757 1.00 0.00 C ATOM 147 CG PRO A 14 6.775 -1.295 -1.035 1.00 0.00 C ATOM 148 CD PRO A 14 5.849 -0.501 -1.926 1.00 0.00 C ATOM 0 HA PRO A 14 8.654 -0.720 -3.719 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.433 -2.520 -1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.851 -0.842 -1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.327 -2.257 -0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.941 -0.767 -0.096 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.923 -1.042 -2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.574 0.449 -1.467 1.00 0.00 H new ATOM 156 N ALA A 15 8.489 -3.298 -4.196 1.00 0.00 N ATOM 157 CA ALA A 15 8.290 -4.541 -5.002 1.00 0.00 C ATOM 158 C ALA A 15 7.317 -5.493 -4.301 1.00 0.00 C ATOM 159 O ALA A 15 7.176 -5.474 -3.095 1.00 0.00 O ATOM 160 CB ALA A 15 9.678 -5.175 -5.101 1.00 0.00 C ATOM 0 H ALA A 15 9.421 -3.188 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 15 7.864 -4.326 -5.982 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.617 -6.096 -5.680 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.360 -4.482 -5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.048 -5.399 -4.100 1.00 0.00 H new ATOM 166 N GLY A 16 6.639 -6.325 -5.053 1.00 0.00 N ATOM 167 CA GLY A 16 5.672 -7.273 -4.438 1.00 0.00 C ATOM 168 C GLY A 16 4.693 -6.491 -3.577 1.00 0.00 C ATOM 169 O GLY A 16 4.248 -6.947 -2.545 1.00 0.00 O ATOM 0 H GLY A 16 6.717 -6.385 -6.068 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.137 -7.821 -5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.200 -8.010 -3.833 1.00 0.00 H new ATOM 173 N TRP A 17 4.364 -5.305 -3.993 1.00 0.00 N ATOM 174 CA TRP A 17 3.424 -4.483 -3.200 1.00 0.00 C ATOM 175 C TRP A 17 2.518 -3.673 -4.124 1.00 0.00 C ATOM 176 O TRP A 17 2.608 -2.465 -4.205 1.00 0.00 O ATOM 177 CB TRP A 17 4.321 -3.576 -2.378 1.00 0.00 C ATOM 178 CG TRP A 17 4.631 -4.239 -1.078 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.866 -4.586 -0.648 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.706 -4.645 -0.038 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.754 -5.162 0.608 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.437 -5.222 1.024 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.313 -4.560 0.082 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.800 -5.699 2.171 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.665 -5.038 1.228 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.406 -5.605 2.273 1.00 0.00 C ATOM 0 H TRP A 17 4.707 -4.871 -4.850 1.00 0.00 H new ATOM 0 HA TRP A 17 2.762 -5.081 -2.573 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.242 -3.366 -2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.829 -2.619 -2.204 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.787 -4.439 -1.193 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.545 -5.499 1.157 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.733 -4.122 -0.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.377 -6.137 2.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.590 -4.969 1.306 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.903 -5.969 3.157 1.00 0.00 H new ATOM 197 N GLU A 18 1.636 -4.338 -4.809 1.00 0.00 N ATOM 198 CA GLU A 18 0.703 -3.622 -5.722 1.00 0.00 C ATOM 199 C GLU A 18 -0.426 -3.020 -4.910 1.00 0.00 C ATOM 200 O GLU A 18 -0.353 -2.914 -3.703 1.00 0.00 O ATOM 201 CB GLU A 18 0.156 -4.693 -6.665 1.00 0.00 C ATOM 202 CG GLU A 18 0.005 -4.105 -8.069 1.00 0.00 C ATOM 203 CD GLU A 18 0.612 -5.068 -9.093 1.00 0.00 C ATOM 204 OE1 GLU A 18 0.425 -6.263 -8.935 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.250 -4.593 -10.018 1.00 0.00 O ATOM 0 H GLU A 18 1.519 -5.351 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 18 1.192 -2.816 -6.269 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.829 -5.550 -6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.807 -5.053 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.048 -3.936 -8.293 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.502 -3.137 -8.125 1.00 0.00 H new ATOM 212 N MET A 19 -1.469 -2.635 -5.562 1.00 0.00 N ATOM 213 CA MET A 19 -2.621 -2.054 -4.830 1.00 0.00 C ATOM 214 C MET A 19 -3.825 -1.923 -5.747 1.00 0.00 C ATOM 215 O MET A 19 -3.709 -1.626 -6.919 1.00 0.00 O ATOM 216 CB MET A 19 -2.140 -0.701 -4.311 1.00 0.00 C ATOM 217 CG MET A 19 -1.952 0.298 -5.462 1.00 0.00 C ATOM 218 SD MET A 19 -0.369 -0.004 -6.285 1.00 0.00 S ATOM 219 CE MET A 19 0.367 1.615 -5.955 1.00 0.00 C ATOM 0 H MET A 19 -1.580 -2.695 -6.574 1.00 0.00 H new ATOM 0 HA MET A 19 -2.947 -2.687 -4.005 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.861 -0.305 -3.596 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.198 -0.827 -3.777 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.769 0.200 -6.177 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.984 1.318 -5.079 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.441 1.571 -6.138 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.083 2.360 -6.612 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.187 1.891 -4.916 1.00 0.00 H new ATOM 229 N ALA A 20 -4.981 -2.172 -5.215 1.00 0.00 N ATOM 230 CA ALA A 20 -6.208 -2.097 -6.036 1.00 0.00 C ATOM 231 C ALA A 20 -7.360 -1.541 -5.197 1.00 0.00 C ATOM 232 O ALA A 20 -7.238 -1.365 -4.002 1.00 0.00 O ATOM 233 CB ALA A 20 -6.463 -3.547 -6.432 1.00 0.00 C ATOM 0 H ALA A 20 -5.128 -2.426 -4.238 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.115 -1.442 -6.902 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.360 -3.603 -7.049 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.610 -3.926 -6.996 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.602 -4.150 -5.535 1.00 0.00 H new ATOM 239 N LYS A 21 -8.473 -1.256 -5.810 1.00 0.00 N ATOM 240 CA LYS A 21 -9.618 -0.705 -5.037 1.00 0.00 C ATOM 241 C LYS A 21 -10.627 -1.809 -4.715 1.00 0.00 C ATOM 242 O LYS A 21 -11.039 -2.559 -5.576 1.00 0.00 O ATOM 243 CB LYS A 21 -10.245 0.344 -5.953 1.00 0.00 C ATOM 244 CG LYS A 21 -9.521 1.679 -5.771 1.00 0.00 C ATOM 245 CD LYS A 21 -10.092 2.706 -6.750 1.00 0.00 C ATOM 246 CE LYS A 21 -8.948 3.369 -7.519 1.00 0.00 C ATOM 247 NZ LYS A 21 -9.099 4.827 -7.246 1.00 0.00 N ATOM 0 H LYS A 21 -8.639 -1.380 -6.809 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.303 -0.280 -4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.179 0.021 -6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.304 0.458 -5.721 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.639 2.032 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.452 1.552 -5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.778 2.220 -7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.666 3.459 -6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.979 3.002 -7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.014 3.158 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.349 5.352 -7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.028 5.149 -7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.025 4.998 -6.223 1.00 0.00 H new ATOM 261 N THR A 22 -11.028 -1.910 -3.478 1.00 0.00 N ATOM 262 CA THR A 22 -12.015 -2.961 -3.099 1.00 0.00 C ATOM 263 C THR A 22 -13.436 -2.398 -3.181 1.00 0.00 C ATOM 264 O THR A 22 -13.708 -1.312 -2.710 1.00 0.00 O ATOM 265 CB THR A 22 -11.679 -3.335 -1.652 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.290 -3.154 -1.420 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.053 -4.797 -1.404 1.00 0.00 C ATOM 0 H THR A 22 -10.716 -1.311 -2.714 1.00 0.00 H new ATOM 0 HA THR A 22 -11.966 -3.824 -3.763 1.00 0.00 H new ATOM 0 HB THR A 22 -12.243 -2.695 -0.974 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.782 -3.524 -2.172 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.814 -5.064 -0.375 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.121 -4.934 -1.576 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.491 -5.437 -2.084 1.00 0.00 H new ATOM 275 N SER A 23 -14.344 -3.130 -3.768 1.00 0.00 N ATOM 276 CA SER A 23 -15.757 -2.646 -3.877 1.00 0.00 C ATOM 277 C SER A 23 -15.823 -1.312 -4.633 1.00 0.00 C ATOM 278 O SER A 23 -16.086 -1.277 -5.819 1.00 0.00 O ATOM 279 CB SER A 23 -16.243 -2.471 -2.435 1.00 0.00 C ATOM 280 OG SER A 23 -17.168 -3.502 -2.120 1.00 0.00 O ATOM 0 H SER A 23 -14.170 -4.047 -4.180 1.00 0.00 H new ATOM 0 HA SER A 23 -16.378 -3.349 -4.432 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.397 -2.504 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.714 -1.495 -2.314 1.00 0.00 H new ATOM 0 HG SER A 23 -17.478 -3.392 -1.197 1.00 0.00 H new ATOM 286 N SER A 24 -15.601 -0.215 -3.959 1.00 0.00 N ATOM 287 CA SER A 24 -15.667 1.107 -4.648 1.00 0.00 C ATOM 288 C SER A 24 -14.261 1.633 -4.950 1.00 0.00 C ATOM 289 O SER A 24 -13.792 1.568 -6.068 1.00 0.00 O ATOM 290 CB SER A 24 -16.382 2.030 -3.660 1.00 0.00 C ATOM 291 OG SER A 24 -16.079 3.381 -3.971 1.00 0.00 O ATOM 0 H SER A 24 -15.378 -0.177 -2.965 1.00 0.00 H new ATOM 0 HA SER A 24 -16.187 1.043 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 24 -17.459 1.867 -3.708 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.070 1.801 -2.641 1.00 0.00 H new ATOM 0 HG SER A 24 -16.538 3.973 -3.339 1.00 0.00 H new ATOM 297 N GLY A 25 -13.588 2.159 -3.963 1.00 0.00 N ATOM 298 CA GLY A 25 -12.215 2.692 -4.205 1.00 0.00 C ATOM 299 C GLY A 25 -11.316 2.390 -3.007 1.00 0.00 C ATOM 300 O GLY A 25 -10.275 2.994 -2.840 1.00 0.00 O ATOM 0 H GLY A 25 -13.926 2.243 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.796 2.244 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.259 3.768 -4.375 1.00 0.00 H new ATOM 304 N GLN A 26 -11.693 1.457 -2.175 1.00 0.00 N ATOM 305 CA GLN A 26 -10.838 1.124 -0.999 1.00 0.00 C ATOM 306 C GLN A 26 -9.419 0.799 -1.477 1.00 0.00 C ATOM 307 O GLN A 26 -9.125 -0.311 -1.874 1.00 0.00 O ATOM 308 CB GLN A 26 -11.495 -0.104 -0.366 1.00 0.00 C ATOM 309 CG GLN A 26 -12.960 0.206 -0.050 1.00 0.00 C ATOM 310 CD GLN A 26 -13.351 -0.470 1.267 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.708 -1.631 1.285 1.00 0.00 O ATOM 312 NE2 GLN A 26 -13.298 0.213 2.378 1.00 0.00 N ATOM 0 H GLN A 26 -12.552 0.913 -2.258 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.759 1.945 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.431 -0.954 -1.045 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.967 -0.383 0.546 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.107 1.283 0.024 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.600 -0.149 -0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.998 1.188 2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.556 -0.228 3.261 1.00 0.00 H new ATOM 321 N ARG A 27 -8.545 1.768 -1.467 1.00 0.00 N ATOM 322 CA ARG A 27 -7.155 1.526 -1.948 1.00 0.00 C ATOM 323 C ARG A 27 -6.386 0.606 -1.003 1.00 0.00 C ATOM 324 O ARG A 27 -5.864 1.034 0.008 1.00 0.00 O ATOM 325 CB ARG A 27 -6.493 2.902 -1.986 1.00 0.00 C ATOM 326 CG ARG A 27 -5.849 3.113 -3.355 1.00 0.00 C ATOM 327 CD ARG A 27 -4.676 4.086 -3.224 1.00 0.00 C ATOM 328 NE ARG A 27 -5.043 5.249 -4.086 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.888 6.162 -3.667 1.00 0.00 C ATOM 330 NH1 ARG A 27 -6.438 6.082 -2.480 1.00 0.00 N ATOM 331 NH2 ARG A 27 -6.186 7.166 -4.446 1.00 0.00 N ATOM 0 H ARG A 27 -8.734 2.718 -1.146 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.160 1.037 -2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.232 3.680 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.740 2.978 -1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.502 2.161 -3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.584 3.506 -4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.531 4.392 -2.188 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.744 3.628 -3.555 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.631 5.335 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.212 5.301 -1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.092 6.801 -2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.763 7.236 -5.372 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.842 7.880 -4.129 1.00 0.00 H new ATOM 345 N TYR A 28 -6.276 -0.646 -1.343 1.00 0.00 N ATOM 346 CA TYR A 28 -5.501 -1.578 -0.483 1.00 0.00 C ATOM 347 C TYR A 28 -4.278 -2.056 -1.258 1.00 0.00 C ATOM 348 O TYR A 28 -4.356 -2.350 -2.434 1.00 0.00 O ATOM 349 CB TYR A 28 -6.450 -2.728 -0.137 1.00 0.00 C ATOM 350 CG TYR A 28 -6.720 -3.610 -1.337 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.756 -3.294 -2.220 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.970 -4.775 -1.532 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.038 -4.136 -3.301 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.258 -5.623 -2.608 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.291 -5.302 -3.493 1.00 0.00 C ATOM 356 OH TYR A 28 -7.575 -6.139 -4.555 1.00 0.00 O ATOM 0 H TYR A 28 -6.688 -1.063 -2.177 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.140 -1.112 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.019 -3.327 0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.391 -2.324 0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.340 -2.398 -2.068 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.168 -5.020 -0.852 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.833 -3.885 -3.987 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.682 -6.525 -2.754 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.146 -5.669 -5.198 1.00 0.00 H new ATOM 366 N PHE A 29 -3.143 -2.103 -0.624 1.00 0.00 N ATOM 367 CA PHE A 29 -1.917 -2.522 -1.352 1.00 0.00 C ATOM 368 C PHE A 29 -1.739 -4.037 -1.315 1.00 0.00 C ATOM 369 O PHE A 29 -1.610 -4.647 -0.272 1.00 0.00 O ATOM 370 CB PHE A 29 -0.778 -1.797 -0.637 1.00 0.00 C ATOM 371 CG PHE A 29 -1.010 -0.309 -0.777 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.792 0.364 0.166 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.469 0.391 -1.863 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.032 1.735 0.029 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.713 1.762 -2.003 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.494 2.434 -1.056 1.00 0.00 C ATOM 0 H PHE A 29 -3.011 -1.871 0.360 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.957 -2.267 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.747 -2.080 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.183 -2.075 -1.071 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.212 -0.176 1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.136 -0.127 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.633 2.254 0.761 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.299 2.301 -2.842 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.681 3.492 -1.163 1.00 0.00 H new ATOM 386 N LYS A 30 -1.732 -4.638 -2.468 1.00 0.00 N ATOM 387 CA LYS A 30 -1.563 -6.107 -2.566 1.00 0.00 C ATOM 388 C LYS A 30 -0.098 -6.478 -2.378 1.00 0.00 C ATOM 389 O LYS A 30 0.796 -5.805 -2.855 1.00 0.00 O ATOM 390 CB LYS A 30 -2.027 -6.435 -3.977 1.00 0.00 C ATOM 391 CG LYS A 30 -3.527 -6.210 -4.072 1.00 0.00 C ATOM 392 CD LYS A 30 -4.206 -7.481 -4.588 1.00 0.00 C ATOM 393 CE LYS A 30 -5.104 -7.132 -5.777 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.256 -7.374 -6.978 1.00 0.00 N ATOM 0 H LYS A 30 -1.839 -4.162 -3.364 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.122 -6.654 -1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.506 -5.807 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.786 -7.470 -4.221 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.927 -5.943 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.738 -5.376 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.455 -8.212 -4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.797 -7.939 -3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.999 -7.754 -5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.437 -6.095 -5.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.801 -7.157 -7.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.415 -6.763 -6.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.960 -8.371 -6.999 1.00 0.00 H new ATOM 408 N ASN A 31 0.150 -7.543 -1.682 1.00 0.00 N ATOM 409 CA ASN A 31 1.556 -7.967 -1.445 1.00 0.00 C ATOM 410 C ASN A 31 1.859 -9.267 -2.189 1.00 0.00 C ATOM 411 O ASN A 31 1.313 -10.307 -1.877 1.00 0.00 O ATOM 412 CB ASN A 31 1.640 -8.186 0.066 1.00 0.00 C ATOM 413 CG ASN A 31 3.087 -8.017 0.523 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.909 -7.517 -0.214 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.434 -8.415 1.716 1.00 0.00 N ATOM 0 H ASN A 31 -0.561 -8.143 -1.264 1.00 0.00 H new ATOM 0 HA ASN A 31 2.276 -7.230 -1.801 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.998 -7.474 0.584 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.281 -9.183 0.321 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.398 -8.306 2.030 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.741 -8.836 2.335 1.00 0.00 H new ATOM 422 N HIS A 32 2.736 -9.230 -3.160 1.00 0.00 N ATOM 423 CA HIS A 32 3.065 -10.486 -3.891 1.00 0.00 C ATOM 424 C HIS A 32 4.288 -11.130 -3.237 1.00 0.00 C ATOM 425 O HIS A 32 4.446 -12.336 -3.244 1.00 0.00 O ATOM 426 CB HIS A 32 3.344 -10.063 -5.334 1.00 0.00 C ATOM 427 CG HIS A 32 2.152 -9.307 -5.863 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.059 -9.949 -6.425 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.854 -7.967 -5.896 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.163 -9.003 -6.764 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.599 -7.779 -6.465 1.00 0.00 N ATOM 0 H HIS A 32 3.231 -8.395 -3.474 1.00 0.00 H new ATOM 0 HA HIS A 32 2.262 -11.223 -3.864 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.236 -9.438 -5.377 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.539 -10.939 -5.952 1.00 0.00 H new ATOM 0 HD1 HIS A 32 0.953 -10.955 -6.557 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.497 -7.178 -5.535 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.793 -9.210 -7.222 1.00 0.00 H new ATOM 439 N ILE A 33 5.134 -10.336 -2.635 1.00 0.00 N ATOM 440 CA ILE A 33 6.324 -10.913 -1.938 1.00 0.00 C ATOM 441 C ILE A 33 5.831 -11.789 -0.785 1.00 0.00 C ATOM 442 O ILE A 33 6.470 -12.745 -0.392 1.00 0.00 O ATOM 443 CB ILE A 33 7.147 -9.728 -1.396 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.233 -8.704 -0.707 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.900 -9.056 -2.543 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.062 -7.850 0.254 1.00 0.00 C ATOM 0 H ILE A 33 5.055 -9.320 -2.595 1.00 0.00 H new ATOM 0 HA ILE A 33 6.934 -11.521 -2.606 1.00 0.00 H new ATOM 0 HB ILE A 33 7.860 -10.106 -0.663 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.752 -8.070 -1.452 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.439 -9.216 -0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.481 -8.219 -2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.570 -9.777 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.187 -8.692 -3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.415 -7.122 0.744 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.522 -8.491 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.840 -7.327 -0.302 1.00 0.00 H new ATOM 458 N ASP A 34 4.682 -11.467 -0.254 1.00 0.00 N ATOM 459 CA ASP A 34 4.112 -12.272 0.865 1.00 0.00 C ATOM 460 C ASP A 34 2.702 -12.767 0.502 1.00 0.00 C ATOM 461 O ASP A 34 2.085 -13.501 1.248 1.00 0.00 O ATOM 462 CB ASP A 34 4.053 -11.310 2.052 1.00 0.00 C ATOM 463 CG ASP A 34 4.459 -12.051 3.329 1.00 0.00 C ATOM 464 OD1 ASP A 34 5.613 -12.434 3.426 1.00 0.00 O ATOM 465 OD2 ASP A 34 3.609 -12.223 4.186 1.00 0.00 O ATOM 0 H ASP A 34 4.110 -10.676 -0.549 1.00 0.00 H new ATOM 0 HA ASP A 34 4.711 -13.156 1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.719 -10.464 1.882 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.046 -10.906 2.157 1.00 0.00 H new ATOM 470 N GLN A 35 2.187 -12.373 -0.640 1.00 0.00 N ATOM 471 CA GLN A 35 0.821 -12.824 -1.051 1.00 0.00 C ATOM 472 C GLN A 35 -0.223 -12.414 -0.007 1.00 0.00 C ATOM 473 O GLN A 35 -0.649 -13.214 0.801 1.00 0.00 O ATOM 474 CB GLN A 35 0.911 -14.349 -1.150 1.00 0.00 C ATOM 475 CG GLN A 35 0.761 -14.774 -2.612 1.00 0.00 C ATOM 476 CD GLN A 35 2.134 -14.784 -3.285 1.00 0.00 C ATOM 477 OE1 GLN A 35 3.121 -14.405 -2.684 1.00 0.00 O ATOM 478 NE2 GLN A 35 2.242 -15.206 -4.515 1.00 0.00 N ATOM 0 H GLN A 35 2.656 -11.758 -1.305 1.00 0.00 H new ATOM 0 HA GLN A 35 0.514 -12.372 -1.994 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.867 -14.694 -0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.131 -14.810 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.309 -15.764 -2.669 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.093 -14.089 -3.134 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.415 -15.524 -5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.154 -15.218 -4.972 1.00 0.00 H new ATOM 487 N THR A 36 -0.643 -11.177 -0.025 1.00 0.00 N ATOM 488 CA THR A 36 -1.669 -10.721 0.963 1.00 0.00 C ATOM 489 C THR A 36 -2.061 -9.263 0.691 1.00 0.00 C ATOM 490 O THR A 36 -1.244 -8.448 0.310 1.00 0.00 O ATOM 491 CB THR A 36 -1.010 -10.843 2.345 1.00 0.00 C ATOM 492 OG1 THR A 36 0.404 -10.932 2.209 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.534 -12.092 3.054 1.00 0.00 C ATOM 0 H THR A 36 -0.322 -10.463 -0.679 1.00 0.00 H new ATOM 0 HA THR A 36 -2.578 -11.319 0.898 1.00 0.00 H new ATOM 0 HB THR A 36 -1.255 -9.958 2.933 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.814 -11.008 3.096 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.066 -12.177 4.034 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.615 -12.016 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.296 -12.974 2.460 1.00 0.00 H new ATOM 501 N THR A 37 -3.309 -8.932 0.888 1.00 0.00 N ATOM 502 CA THR A 37 -3.766 -7.530 0.648 1.00 0.00 C ATOM 503 C THR A 37 -3.816 -6.764 1.975 1.00 0.00 C ATOM 504 O THR A 37 -4.345 -7.245 2.957 1.00 0.00 O ATOM 505 CB THR A 37 -5.170 -7.673 0.050 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.996 -8.396 0.954 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.083 -8.418 -1.283 1.00 0.00 C ATOM 0 H THR A 37 -4.035 -9.574 1.206 1.00 0.00 H new ATOM 0 HA THR A 37 -3.098 -6.977 -0.013 1.00 0.00 H new ATOM 0 HB THR A 37 -5.599 -6.685 -0.119 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.659 -8.912 0.450 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.081 -8.520 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.450 -7.858 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.655 -9.407 -1.120 1.00 0.00 H new ATOM 515 N THR A 38 -3.263 -5.579 2.020 1.00 0.00 N ATOM 516 CA THR A 38 -3.282 -4.803 3.296 1.00 0.00 C ATOM 517 C THR A 38 -3.825 -3.386 3.068 1.00 0.00 C ATOM 518 O THR A 38 -3.717 -2.831 1.990 1.00 0.00 O ATOM 519 CB THR A 38 -1.818 -4.758 3.760 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.761 -4.221 5.074 1.00 0.00 O ATOM 521 CG2 THR A 38 -0.989 -3.882 2.815 1.00 0.00 C ATOM 0 H THR A 38 -2.803 -5.118 1.235 1.00 0.00 H new ATOM 0 HA THR A 38 -3.932 -5.263 4.040 1.00 0.00 H new ATOM 0 HB THR A 38 -1.410 -5.769 3.753 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.829 -4.192 5.375 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.046 -3.859 3.155 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.031 -4.294 1.807 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.392 -2.869 2.810 1.00 0.00 H new ATOM 529 N TRP A 39 -4.403 -2.799 4.082 1.00 0.00 N ATOM 530 CA TRP A 39 -4.949 -1.424 3.942 1.00 0.00 C ATOM 531 C TRP A 39 -3.809 -0.406 3.860 1.00 0.00 C ATOM 532 O TRP A 39 -3.555 0.174 2.823 1.00 0.00 O ATOM 533 CB TRP A 39 -5.775 -1.194 5.209 1.00 0.00 C ATOM 534 CG TRP A 39 -7.111 -1.851 5.070 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.680 -2.659 5.993 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.052 -1.770 3.961 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.909 -3.080 5.522 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.185 -2.558 4.274 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.035 -1.096 2.727 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.262 -2.674 3.395 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.116 -1.210 1.840 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.227 -1.999 2.173 1.00 0.00 C ATOM 0 H TRP A 39 -4.519 -3.218 5.005 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.545 -1.310 3.037 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.250 -1.597 6.075 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -5.902 -0.125 5.382 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -7.245 -2.931 6.943 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.536 -3.701 6.034 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.184 -0.487 2.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -11.116 -3.281 3.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.093 -0.687 0.895 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -11.055 -2.084 1.485 1.00 0.00 H new ATOM 553 N GLN A 40 -3.122 -0.185 4.948 1.00 0.00 N ATOM 554 CA GLN A 40 -1.997 0.796 4.938 1.00 0.00 C ATOM 555 C GLN A 40 -1.039 0.492 3.784 1.00 0.00 C ATOM 556 O GLN A 40 -0.978 -0.616 3.289 1.00 0.00 O ATOM 557 CB GLN A 40 -1.295 0.607 6.283 1.00 0.00 C ATOM 558 CG GLN A 40 -2.303 0.809 7.417 1.00 0.00 C ATOM 559 CD GLN A 40 -1.591 1.413 8.628 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.239 2.576 8.624 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.364 0.667 9.675 1.00 0.00 N ATOM 0 H GLN A 40 -3.291 -0.641 5.844 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.344 1.820 4.800 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.861 -0.391 6.342 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.475 1.318 6.380 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.108 1.466 7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.759 -0.144 7.687 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.659 -0.309 9.679 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.892 1.061 10.489 1.00 0.00 H new ATOM 570 N ASP A 41 -0.289 1.468 3.351 1.00 0.00 N ATOM 571 CA ASP A 41 0.662 1.233 2.229 1.00 0.00 C ATOM 572 C ASP A 41 1.977 0.647 2.758 1.00 0.00 C ATOM 573 O ASP A 41 2.409 0.983 3.843 1.00 0.00 O ATOM 574 CB ASP A 41 0.900 2.612 1.614 1.00 0.00 C ATOM 575 CG ASP A 41 1.487 3.548 2.671 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.878 3.681 3.720 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.536 4.115 2.415 1.00 0.00 O ATOM 0 H ASP A 41 -0.294 2.417 3.725 1.00 0.00 H new ATOM 0 HA ASP A 41 0.270 0.523 1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.581 2.531 0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.037 3.019 1.233 1.00 0.00 H new ATOM 582 N PRO A 42 2.578 -0.211 1.969 1.00 0.00 N ATOM 583 CA PRO A 42 3.861 -0.840 2.371 1.00 0.00 C ATOM 584 C PRO A 42 4.991 0.193 2.359 1.00 0.00 C ATOM 585 O PRO A 42 5.951 0.069 1.628 1.00 0.00 O ATOM 586 CB PRO A 42 4.085 -1.913 1.308 1.00 0.00 C ATOM 587 CG PRO A 42 3.315 -1.438 0.118 1.00 0.00 C ATOM 588 CD PRO A 42 2.132 -0.672 0.645 1.00 0.00 C ATOM 0 HA PRO A 42 3.840 -1.250 3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.144 -2.024 1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.729 -2.886 1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.935 -0.804 -0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.990 -2.280 -0.493 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.875 0.165 -0.005 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.246 -1.303 0.718 1.00 0.00 H new ATOM 596 N ARG A 43 4.883 1.214 3.166 1.00 0.00 N ATOM 597 CA ARG A 43 5.952 2.255 3.202 1.00 0.00 C ATOM 598 C ARG A 43 5.653 3.282 4.296 1.00 0.00 C ATOM 599 O ARG A 43 6.361 3.380 5.280 1.00 0.00 O ATOM 600 CB ARG A 43 5.911 2.913 1.822 1.00 0.00 C ATOM 601 CG ARG A 43 7.318 2.928 1.222 1.00 0.00 C ATOM 602 CD ARG A 43 7.222 2.905 -0.305 1.00 0.00 C ATOM 603 NE ARG A 43 8.633 3.015 -0.778 1.00 0.00 N ATOM 604 CZ ARG A 43 8.943 2.786 -2.033 1.00 0.00 C ATOM 605 NH1 ARG A 43 8.023 2.455 -2.907 1.00 0.00 N ATOM 606 NH2 ARG A 43 10.186 2.888 -2.418 1.00 0.00 N ATOM 0 H ARG A 43 4.101 1.373 3.802 1.00 0.00 H new ATOM 0 HA ARG A 43 6.932 1.833 3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.231 2.368 1.168 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.528 3.930 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.855 3.818 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.884 2.066 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.757 1.985 -0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.615 3.731 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 43 9.367 3.272 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.049 2.372 -2.616 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.281 2.281 -3.878 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.909 3.144 -1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.435 2.712 -3.391 1.00 0.00 H new ATOM 620 N LYS A 44 4.610 4.050 4.133 1.00 0.00 N ATOM 621 CA LYS A 44 4.267 5.070 5.165 1.00 0.00 C ATOM 622 C LYS A 44 3.842 4.385 6.467 1.00 0.00 C ATOM 623 O LYS A 44 3.896 4.967 7.532 1.00 0.00 O ATOM 624 CB LYS A 44 3.101 5.860 4.569 1.00 0.00 C ATOM 625 CG LYS A 44 2.769 7.044 5.481 1.00 0.00 C ATOM 626 CD LYS A 44 2.548 8.296 4.631 1.00 0.00 C ATOM 627 CE LYS A 44 3.486 9.408 5.107 1.00 0.00 C ATOM 628 NZ LYS A 44 4.116 9.935 3.864 1.00 0.00 N ATOM 0 H LYS A 44 3.981 4.015 3.331 1.00 0.00 H new ATOM 0 HA LYS A 44 5.113 5.713 5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.361 6.216 3.572 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.229 5.215 4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.876 6.827 6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.581 7.211 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.735 8.073 3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.511 8.623 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.938 10.189 5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.236 9.023 5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.774 10.703 4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.636 9.171 3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.378 10.300 3.229 1.00 0.00 H new ATOM 642 N ALA A 45 3.420 3.153 6.390 1.00 0.00 N ATOM 643 CA ALA A 45 2.992 2.433 7.624 1.00 0.00 C ATOM 644 C ALA A 45 3.702 1.080 7.719 1.00 0.00 C ATOM 645 O ALA A 45 3.287 0.107 7.122 1.00 0.00 O ATOM 646 CB ALA A 45 1.484 2.238 7.465 1.00 0.00 C ATOM 0 H ALA A 45 3.353 2.613 5.527 1.00 0.00 H new ATOM 0 HA ALA A 45 3.238 2.985 8.531 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.091 1.713 8.336 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.999 3.210 7.378 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.286 1.652 6.568 1.00 0.00 H new ATOM 772 N PRO P 54 -10.908 -6.337 4.969 1.00 0.00 N ATOM 773 CA PRO P 54 -10.264 -6.050 3.663 1.00 0.00 C ATOM 774 C PRO P 54 -10.497 -7.205 2.681 1.00 0.00 C ATOM 775 O PRO P 54 -10.998 -8.245 3.059 1.00 0.00 O ATOM 776 CB PRO P 54 -8.783 -5.927 4.011 1.00 0.00 C ATOM 777 CG PRO P 54 -8.617 -6.722 5.266 1.00 0.00 C ATOM 778 CD PRO P 54 -9.917 -6.624 6.019 1.00 0.00 C ATOM 0 HA PRO P 54 -10.661 -5.157 3.180 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -8.155 -6.317 3.210 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -8.497 -4.886 4.162 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -8.381 -7.761 5.037 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -7.793 -6.332 5.864 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -10.147 -7.551 6.544 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -9.887 -5.833 6.768 1.00 0.00 H new ATOM 786 N PRO P 55 -10.116 -6.990 1.444 1.00 0.00 N ATOM 787 CA PRO P 55 -10.283 -8.037 0.406 1.00 0.00 C ATOM 788 C PRO P 55 -9.281 -9.173 0.643 1.00 0.00 C ATOM 789 O PRO P 55 -8.309 -8.995 1.349 1.00 0.00 O ATOM 790 CB PRO P 55 -9.980 -7.302 -0.899 1.00 0.00 C ATOM 791 CG PRO P 55 -9.109 -6.154 -0.504 1.00 0.00 C ATOM 792 CD PRO P 55 -9.502 -5.770 0.899 1.00 0.00 C ATOM 0 HA PRO P 55 -11.272 -8.494 0.406 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.474 -7.954 -1.611 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.896 -6.956 -1.379 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.057 -6.435 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.243 -5.315 -1.186 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.636 -5.463 1.486 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -10.202 -4.935 0.903 1.00 0.00 H new ATOM 800 N PRO P 56 -9.545 -10.310 0.047 1.00 0.00 N ATOM 801 CA PRO P 56 -8.634 -11.467 0.213 1.00 0.00 C ATOM 802 C PRO P 56 -7.321 -11.206 -0.541 1.00 0.00 C ATOM 803 O PRO P 56 -6.426 -10.577 -0.016 1.00 0.00 O ATOM 804 CB PRO P 56 -9.421 -12.633 -0.385 1.00 0.00 C ATOM 805 CG PRO P 56 -10.370 -12.000 -1.352 1.00 0.00 C ATOM 806 CD PRO P 56 -10.689 -10.626 -0.823 1.00 0.00 C ATOM 0 HA PRO P 56 -8.348 -11.662 1.247 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -8.760 -13.340 -0.886 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -9.955 -13.187 0.387 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -9.924 -11.937 -2.344 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -11.277 -12.596 -1.448 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -10.790 -9.900 -1.630 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.627 -10.619 -0.268 1.00 0.00 H new ATOM 814 N TYR P 57 -7.201 -11.657 -1.768 1.00 0.00 N ATOM 815 CA TYR P 57 -5.947 -11.406 -2.541 1.00 0.00 C ATOM 816 C TYR P 57 -6.071 -12.000 -3.946 1.00 0.00 C ATOM 817 O TYR P 57 -6.824 -12.925 -4.175 1.00 0.00 O ATOM 818 CB TYR P 57 -4.824 -12.104 -1.766 1.00 0.00 C ATOM 819 CG TYR P 57 -3.513 -11.854 -2.470 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.072 -12.736 -3.464 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.741 -10.737 -2.132 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.858 -12.499 -4.118 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.528 -10.500 -2.787 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.086 -11.382 -3.780 1.00 0.00 C ATOM 825 OH TYR P 57 0.112 -11.151 -4.423 1.00 0.00 O ATOM 0 H TYR P 57 -7.917 -12.187 -2.265 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.749 -10.340 -2.652 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.781 -11.727 -0.744 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -5.019 -13.174 -1.703 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.668 -13.598 -3.725 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.082 -10.057 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.516 -13.179 -4.884 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.933 -9.637 -2.527 1.00 0.00 H new ATOM 0 HH TYR P 57 -0.059 -10.742 -5.297 1.00 0.00 H new ATOM 835 N THR P 58 -5.334 -11.477 -4.888 1.00 0.00 N ATOM 836 CA THR P 58 -5.409 -12.013 -6.279 1.00 0.00 C ATOM 837 C THR P 58 -4.199 -11.550 -7.092 1.00 0.00 C ATOM 838 O THR P 58 -3.366 -10.805 -6.615 1.00 0.00 O ATOM 839 CB THR P 58 -6.698 -11.432 -6.867 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.963 -10.164 -6.281 1.00 0.00 O ATOM 841 CG2 THR P 58 -7.861 -12.381 -6.584 1.00 0.00 C ATOM 0 H THR P 58 -4.684 -10.703 -4.756 1.00 0.00 H new ATOM 0 HA THR P 58 -5.409 -13.103 -6.296 1.00 0.00 H new ATOM 0 HB THR P 58 -6.582 -11.313 -7.944 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.787 -9.794 -6.660 1.00 0.00 H new ATOM 0 HG21 THR P 58 -8.778 -11.967 -7.003 1.00 0.00 H new ATOM 0 HG22 THR P 58 -7.659 -13.350 -7.040 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.977 -12.504 -5.507 1.00 0.00 H new