USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 40 TYR OH : rot 0:sc= 0.197 USER MOD Set 1.2: B 33 HIS : no HD1:sc= -1.44 K(o=-0.76,f=-3.4!) USER MOD Set 1.3: B 36 LYS NZ :NH3+ 146:sc= 0.48 (180deg=-0.404) USER MOD Set 2.1: B 30 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: B 42 HIS : no HD1:sc= -1.72 X(o=-1.7,f=-1.8) USER MOD Set 3.1: A 33 HIS : no HD1:sc= 0.0546 K(o=1.3,f=-5.9) USER MOD Set 3.2: A 36 LYS NZ :NH3+ 153:sc= 1.23 (180deg=0.131) USER MOD Set 3.3: B 40 TYR OH : rot 2:sc=-0.000147 USER MOD Single : A 23 SER OG : rot 92:sc= 1.35 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 29 TYR OH : rot 165:sc= -0.0295 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 1.23 K(o=1.2,f=-0.03) USER MOD Single : A 39 GLN : amide:sc= 0.967 K(o=0.97,f=-0.12) USER MOD Single : A 42 HIS : no HD1:sc= -0.796 X(o=-0.8,f=-0.7) USER MOD Single : B 23 SER OG : rot 114:sc= 1.22 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.163 USER MOD Single : B 29 TYR OH : rot -15:sc= -0.106 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 1.13 K(o=1.1,f=-0.0038) USER MOD Single : B 39 GLN : amide:sc= 1.06 K(o=1.1,f=-0.0015) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.641 4.610 4.273 1.00 0.00 N ATOM 161 CA LEU A 14 -13.025 3.309 4.526 1.00 0.00 C ATOM 162 C LEU A 14 -13.081 2.868 5.992 1.00 0.00 C ATOM 163 O LEU A 14 -13.182 3.714 6.884 1.00 0.00 O ATOM 164 CB LEU A 14 -11.539 3.399 4.145 1.00 0.00 C ATOM 165 CG LEU A 14 -11.302 3.458 2.634 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.890 3.957 2.362 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.461 2.073 2.022 1.00 0.00 C ATOM 0 HA LEU A 14 -13.585 2.582 3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.106 4.285 4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.014 2.536 4.554 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.032 4.135 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.720 3.999 1.286 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.768 4.953 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.170 3.277 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.290 2.128 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.737 1.392 2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.470 1.706 2.210 1.00 0.00 H new ATOM 179 N PRO A 15 -12.976 1.551 6.252 1.00 0.00 N ATOM 180 CA PRO A 15 -12.970 1.018 7.608 1.00 0.00 C ATOM 181 C PRO A 15 -11.621 1.314 8.294 1.00 0.00 C ATOM 182 O PRO A 15 -10.629 1.590 7.608 1.00 0.00 O ATOM 183 CB PRO A 15 -13.197 -0.484 7.464 1.00 0.00 C ATOM 184 CG PRO A 15 -12.593 -0.784 6.103 1.00 0.00 C ATOM 185 CD PRO A 15 -12.873 0.465 5.284 1.00 0.00 C ATOM 0 HA PRO A 15 -13.742 1.474 8.228 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.705 -1.046 8.258 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.256 -0.739 7.502 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.523 -0.980 6.177 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.048 -1.666 5.652 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.073 0.652 4.568 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.795 0.361 4.712 1.00 0.00 H new ATOM 193 N PRO A 16 -11.563 1.238 9.635 1.00 0.00 N ATOM 194 CA PRO A 16 -10.343 1.489 10.388 1.00 0.00 C ATOM 195 C PRO A 16 -9.341 0.376 10.076 1.00 0.00 C ATOM 196 O PRO A 16 -9.657 -0.805 10.241 1.00 0.00 O ATOM 197 CB PRO A 16 -10.759 1.521 11.861 1.00 0.00 C ATOM 198 CG PRO A 16 -12.058 0.719 11.901 1.00 0.00 C ATOM 199 CD PRO A 16 -12.672 0.912 10.518 1.00 0.00 C ATOM 0 HA PRO A 16 -9.856 2.430 10.130 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.996 1.076 12.500 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.911 2.542 12.210 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.867 -0.334 12.107 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.724 1.081 12.684 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.183 0.008 10.187 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.413 1.711 10.527 1.00 0.00 H new ATOM 207 N GLY A 17 -8.153 0.744 9.605 1.00 0.00 N ATOM 208 CA GLY A 17 -7.084 -0.176 9.244 1.00 0.00 C ATOM 209 C GLY A 17 -6.779 -0.088 7.753 1.00 0.00 C ATOM 210 O GLY A 17 -5.631 -0.268 7.349 1.00 0.00 O ATOM 0 H GLY A 17 -7.902 1.722 9.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.187 0.057 9.818 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.372 -1.195 9.502 1.00 0.00 H new ATOM 214 N TRP A 18 -7.780 0.189 6.916 1.00 0.00 N ATOM 215 CA TRP A 18 -7.574 0.299 5.484 1.00 0.00 C ATOM 216 C TRP A 18 -7.029 1.684 5.167 1.00 0.00 C ATOM 217 O TRP A 18 -7.350 2.660 5.848 1.00 0.00 O ATOM 218 CB TRP A 18 -8.890 0.003 4.766 1.00 0.00 C ATOM 219 CG TRP A 18 -9.078 -1.461 4.512 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.566 -2.361 5.393 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.725 -2.223 3.319 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.569 -3.616 4.819 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.090 -3.584 3.527 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.174 -1.897 2.061 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.937 -4.559 2.527 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.010 -2.852 1.041 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.395 -4.187 1.280 1.00 0.00 C ATOM 0 H TRP A 18 -8.744 0.341 7.214 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.842 -0.428 5.133 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.721 0.376 5.365 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.914 0.541 3.818 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.902 -2.133 6.394 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.886 -4.462 5.292 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.867 -0.878 1.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.231 -5.582 2.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.594 -2.566 0.086 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.274 -4.928 0.504 1.00 0.00 H new ATOM 238 N GLU A 19 -6.262 1.799 4.086 1.00 0.00 N ATOM 239 CA GLU A 19 -5.661 3.057 3.656 1.00 0.00 C ATOM 240 C GLU A 19 -5.838 3.218 2.153 1.00 0.00 C ATOM 241 O GLU A 19 -5.776 2.220 1.424 1.00 0.00 O ATOM 242 CB GLU A 19 -4.170 3.028 4.024 1.00 0.00 C ATOM 243 CG GLU A 19 -3.446 4.368 3.822 1.00 0.00 C ATOM 244 CD GLU A 19 -4.018 5.434 4.756 1.00 0.00 C ATOM 245 OE1 GLU A 19 -5.058 6.027 4.388 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.511 5.567 5.896 1.00 0.00 O ATOM 0 H GLU A 19 -6.038 1.012 3.477 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.143 3.901 4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.070 2.727 5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.674 2.265 3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.380 4.244 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.549 4.691 2.786 1.00 0.00 H new ATOM 253 N ARG A 20 -6.121 4.435 1.683 1.00 0.00 N ATOM 254 CA ARG A 20 -6.285 4.715 0.258 1.00 0.00 C ATOM 255 C ARG A 20 -4.995 5.391 -0.151 1.00 0.00 C ATOM 256 O ARG A 20 -4.549 6.328 0.511 1.00 0.00 O ATOM 257 CB ARG A 20 -7.475 5.644 -0.051 1.00 0.00 C ATOM 258 CG ARG A 20 -7.654 5.816 -1.576 1.00 0.00 C ATOM 259 CD ARG A 20 -8.828 6.718 -1.972 1.00 0.00 C ATOM 260 NE ARG A 20 -8.687 8.090 -1.457 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.681 8.965 -1.260 1.00 0.00 C ATOM 262 NH1 ARG A 20 -10.902 8.752 -1.733 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.440 10.063 -0.568 1.00 0.00 N ATOM 0 H ARG A 20 -6.243 5.253 2.281 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.492 3.792 -0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.386 5.232 0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.313 6.617 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.736 6.229 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.796 4.834 -2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.908 6.748 -3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.756 6.286 -1.596 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.744 8.403 -1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.103 7.904 -2.262 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.640 9.437 -1.567 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.507 10.235 -0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.186 10.740 -0.409 1.00 0.00 H new ATOM 277 N VAL A 21 -4.417 4.939 -1.246 1.00 0.00 N ATOM 278 CA VAL A 21 -3.183 5.479 -1.771 1.00 0.00 C ATOM 279 C VAL A 21 -3.478 6.081 -3.138 1.00 0.00 C ATOM 280 O VAL A 21 -4.211 5.482 -3.923 1.00 0.00 O ATOM 281 CB VAL A 21 -2.142 4.349 -1.861 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.781 4.949 -2.218 1.00 0.00 C ATOM 283 CG2 VAL A 21 -2.027 3.551 -0.551 1.00 0.00 C ATOM 0 H VAL A 21 -4.799 4.175 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.778 6.257 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.471 3.655 -2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.039 4.154 -2.283 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.850 5.461 -3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.484 5.660 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.280 2.766 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.729 4.219 0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.991 3.102 -0.313 1.00 0.00 H new ATOM 293 N GLU A 22 -2.949 7.267 -3.415 1.00 0.00 N ATOM 294 CA GLU A 22 -3.090 7.972 -4.680 1.00 0.00 C ATOM 295 C GLU A 22 -1.658 8.172 -5.181 1.00 0.00 C ATOM 296 O GLU A 22 -0.739 8.377 -4.383 1.00 0.00 O ATOM 297 CB GLU A 22 -3.926 9.259 -4.550 1.00 0.00 C ATOM 298 CG GLU A 22 -3.345 10.309 -3.594 1.00 0.00 C ATOM 299 CD GLU A 22 -4.192 11.585 -3.550 1.00 0.00 C ATOM 300 OE1 GLU A 22 -4.125 12.383 -4.516 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.910 11.814 -2.548 1.00 0.00 O ATOM 0 H GLU A 22 -2.388 7.783 -2.737 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.664 7.407 -5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.033 9.707 -5.538 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.927 8.993 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.276 9.886 -2.592 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.331 10.559 -3.905 1.00 0.00 H new ATOM 308 N SER A 23 -1.429 8.065 -6.485 1.00 0.00 N ATOM 309 CA SER A 23 -0.104 8.214 -7.067 1.00 0.00 C ATOM 310 C SER A 23 -0.192 8.668 -8.514 1.00 0.00 C ATOM 311 O SER A 23 -1.097 8.252 -9.235 1.00 0.00 O ATOM 312 CB SER A 23 0.530 6.819 -7.061 1.00 0.00 C ATOM 313 OG SER A 23 1.866 6.813 -7.520 1.00 0.00 O ATOM 0 H SER A 23 -2.161 7.872 -7.169 1.00 0.00 H new ATOM 0 HA SER A 23 0.468 8.950 -6.502 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.499 6.417 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.065 6.154 -7.686 1.00 0.00 H new ATOM 0 HG SER A 23 2.474 6.917 -6.758 1.00 0.00 H new ATOM 319 N SER A 24 0.768 9.472 -8.971 1.00 0.00 N ATOM 320 CA SER A 24 0.768 9.904 -10.365 1.00 0.00 C ATOM 321 C SER A 24 1.216 8.762 -11.282 1.00 0.00 C ATOM 322 O SER A 24 1.037 8.857 -12.497 1.00 0.00 O ATOM 323 CB SER A 24 1.698 11.096 -10.547 1.00 0.00 C ATOM 324 OG SER A 24 1.189 12.188 -9.801 1.00 0.00 O ATOM 0 H SER A 24 1.540 9.830 -8.409 1.00 0.00 H new ATOM 0 HA SER A 24 -0.248 10.195 -10.632 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.704 10.845 -10.211 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.771 11.360 -11.602 1.00 0.00 H new ATOM 0 HG SER A 24 1.781 12.962 -9.909 1.00 0.00 H new ATOM 330 N GLU A 25 1.775 7.685 -10.721 1.00 0.00 N ATOM 331 CA GLU A 25 2.235 6.543 -11.488 1.00 0.00 C ATOM 332 C GLU A 25 1.217 5.400 -11.411 1.00 0.00 C ATOM 333 O GLU A 25 0.860 4.817 -12.431 1.00 0.00 O ATOM 334 CB GLU A 25 3.586 6.083 -10.913 1.00 0.00 C ATOM 335 CG GLU A 25 4.275 4.975 -11.725 1.00 0.00 C ATOM 336 CD GLU A 25 4.966 5.534 -12.969 1.00 0.00 C ATOM 337 OE1 GLU A 25 6.077 6.087 -12.800 1.00 0.00 O ATOM 338 OE2 GLU A 25 4.417 5.437 -14.094 1.00 0.00 O ATOM 0 H GLU A 25 1.918 7.589 -9.716 1.00 0.00 H new ATOM 0 HA GLU A 25 2.349 6.826 -12.535 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.254 6.942 -10.854 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.432 5.728 -9.894 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.008 4.467 -11.099 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.538 4.229 -12.022 1.00 0.00 H new ATOM 345 N PHE A 26 0.709 5.094 -10.213 1.00 0.00 N ATOM 346 CA PHE A 26 -0.232 3.987 -10.001 1.00 0.00 C ATOM 347 C PHE A 26 -1.702 4.373 -10.047 1.00 0.00 C ATOM 348 O PHE A 26 -2.555 3.507 -10.240 1.00 0.00 O ATOM 349 CB PHE A 26 0.143 3.277 -8.704 1.00 0.00 C ATOM 350 CG PHE A 26 1.610 2.913 -8.724 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.081 1.980 -9.668 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.513 3.602 -7.897 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.456 1.723 -9.770 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.890 3.359 -8.013 1.00 0.00 C ATOM 355 CZ PHE A 26 4.356 2.418 -8.945 1.00 0.00 C ATOM 0 H PHE A 26 0.938 5.607 -9.362 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.132 3.308 -10.847 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.069 3.922 -7.851 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.462 2.379 -8.583 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.385 1.463 -10.312 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.148 4.317 -7.174 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.821 0.995 -10.479 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.589 3.894 -7.387 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.416 2.227 -9.028 1.00 0.00 H new ATOM 365 N GLY A 27 -1.991 5.657 -9.899 1.00 0.00 N ATOM 366 CA GLY A 27 -3.315 6.234 -9.944 1.00 0.00 C ATOM 367 C GLY A 27 -3.951 6.269 -8.576 1.00 0.00 C ATOM 368 O GLY A 27 -3.760 7.219 -7.820 1.00 0.00 O ATOM 0 H GLY A 27 -1.267 6.356 -9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.258 7.246 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.942 5.656 -10.623 1.00 0.00 H new ATOM 372 N THR A 28 -4.705 5.228 -8.251 1.00 0.00 N ATOM 373 CA THR A 28 -5.387 5.130 -6.970 1.00 0.00 C ATOM 374 C THR A 28 -5.601 3.662 -6.622 1.00 0.00 C ATOM 375 O THR A 28 -6.168 2.909 -7.421 1.00 0.00 O ATOM 376 CB THR A 28 -6.747 5.867 -6.998 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.725 7.071 -7.742 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.241 6.186 -5.583 1.00 0.00 C ATOM 0 H THR A 28 -4.860 4.430 -8.867 1.00 0.00 H new ATOM 0 HA THR A 28 -4.764 5.605 -6.212 1.00 0.00 H new ATOM 0 HB THR A 28 -7.428 5.174 -7.493 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.613 7.485 -7.721 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.199 6.704 -5.640 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.362 5.259 -5.022 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.514 6.823 -5.079 1.00 0.00 H new ATOM 386 N TYR A 29 -5.124 3.237 -5.454 1.00 0.00 N ATOM 387 CA TYR A 29 -5.293 1.868 -4.983 1.00 0.00 C ATOM 388 C TYR A 29 -5.609 1.865 -3.483 1.00 0.00 C ATOM 389 O TYR A 29 -5.648 2.918 -2.843 1.00 0.00 O ATOM 390 CB TYR A 29 -4.115 0.993 -5.416 1.00 0.00 C ATOM 391 CG TYR A 29 -2.769 1.359 -4.836 1.00 0.00 C ATOM 392 CD1 TYR A 29 -1.937 2.285 -5.498 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.326 0.723 -3.663 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.659 2.576 -4.993 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.045 0.998 -3.168 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.200 1.912 -3.832 1.00 0.00 C ATOM 397 OH TYR A 29 1.042 2.145 -3.333 1.00 0.00 O ATOM 0 H TYR A 29 -4.609 3.835 -4.808 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.158 1.403 -5.457 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.336 -0.039 -5.145 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.042 1.029 -6.503 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.284 2.773 -6.397 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.970 0.026 -3.147 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.031 3.302 -5.488 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.701 0.506 -2.270 1.00 0.00 H new ATOM 0 HH TYR A 29 1.098 1.796 -2.419 1.00 0.00 H new ATOM 407 N TYR A 30 -5.850 0.688 -2.909 1.00 0.00 N ATOM 408 CA TYR A 30 -6.199 0.504 -1.510 1.00 0.00 C ATOM 409 C TYR A 30 -5.300 -0.571 -0.914 1.00 0.00 C ATOM 410 O TYR A 30 -4.941 -1.528 -1.611 1.00 0.00 O ATOM 411 CB TYR A 30 -7.669 0.057 -1.451 1.00 0.00 C ATOM 412 CG TYR A 30 -8.630 0.922 -2.245 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.239 2.058 -1.679 1.00 0.00 C ATOM 414 CD2 TYR A 30 -8.892 0.583 -3.582 1.00 0.00 C ATOM 415 CE1 TYR A 30 -10.132 2.838 -2.438 1.00 0.00 C ATOM 416 CE2 TYR A 30 -9.776 1.356 -4.347 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.416 2.470 -3.775 1.00 0.00 C ATOM 418 OH TYR A 30 -11.317 3.135 -4.540 1.00 0.00 O ATOM 0 H TYR A 30 -5.805 -0.190 -3.426 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.066 1.427 -0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.737 -0.967 -1.817 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.989 0.045 -0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.020 2.332 -0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.410 -0.277 -4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.597 3.711 -2.003 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.966 1.096 -5.378 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.361 2.721 -5.427 1.00 0.00 H new ATOM 428 N VAL A 31 -4.979 -0.457 0.374 1.00 0.00 N ATOM 429 CA VAL A 31 -4.133 -1.420 1.077 1.00 0.00 C ATOM 430 C VAL A 31 -4.806 -1.869 2.372 1.00 0.00 C ATOM 431 O VAL A 31 -5.370 -1.056 3.109 1.00 0.00 O ATOM 432 CB VAL A 31 -2.732 -0.837 1.341 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.829 -1.890 2.001 1.00 0.00 C ATOM 434 CG2 VAL A 31 -2.040 -0.392 0.047 1.00 0.00 C ATOM 0 H VAL A 31 -5.301 0.311 0.963 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.003 -2.296 0.442 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.876 0.024 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.843 -1.462 2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.267 -2.203 2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.735 -2.753 1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.055 0.012 0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.932 -1.247 -0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.640 0.375 -0.441 1.00 0.00 H new ATOM 444 N ASP A 32 -4.719 -3.179 2.605 1.00 0.00 N ATOM 445 CA ASP A 32 -5.227 -3.933 3.736 1.00 0.00 C ATOM 446 C ASP A 32 -4.092 -4.178 4.715 1.00 0.00 C ATOM 447 O ASP A 32 -3.111 -4.846 4.373 1.00 0.00 O ATOM 448 CB ASP A 32 -5.685 -5.314 3.253 1.00 0.00 C ATOM 449 CG ASP A 32 -6.002 -6.228 4.426 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.517 -5.765 5.462 1.00 0.00 O ATOM 451 OD2 ASP A 32 -5.633 -7.416 4.329 1.00 0.00 O ATOM 0 H ASP A 32 -4.245 -3.790 1.940 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.044 -3.378 4.196 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.568 -5.208 2.622 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.906 -5.764 2.638 1.00 0.00 H new ATOM 456 N HIS A 33 -4.186 -3.625 5.917 1.00 0.00 N ATOM 457 CA HIS A 33 -3.173 -3.810 6.941 1.00 0.00 C ATOM 458 C HIS A 33 -3.373 -5.125 7.701 1.00 0.00 C ATOM 459 O HIS A 33 -2.472 -5.504 8.455 1.00 0.00 O ATOM 460 CB HIS A 33 -3.210 -2.636 7.925 1.00 0.00 C ATOM 461 CG HIS A 33 -2.149 -1.593 7.679 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.829 -1.658 8.145 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.357 -0.379 7.098 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.312 -0.433 7.919 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.198 0.338 7.270 1.00 0.00 N ATOM 0 H HIS A 33 -4.967 -3.036 6.207 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.202 -3.850 6.447 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.190 -2.162 7.871 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.097 -3.021 8.938 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.256 -0.046 6.600 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.676 -0.117 8.218 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.038 1.295 6.957 1.00 0.00 H new ATOM 473 N THR A 34 -4.485 -5.846 7.537 1.00 0.00 N ATOM 474 CA THR A 34 -4.734 -7.087 8.254 1.00 0.00 C ATOM 475 C THR A 34 -3.897 -8.212 7.662 1.00 0.00 C ATOM 476 O THR A 34 -3.254 -8.956 8.406 1.00 0.00 O ATOM 477 CB THR A 34 -6.234 -7.430 8.211 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.986 -6.377 8.783 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.531 -8.710 8.999 1.00 0.00 C ATOM 0 H THR A 34 -5.236 -5.580 6.900 1.00 0.00 H new ATOM 0 HA THR A 34 -4.443 -6.962 9.297 1.00 0.00 H new ATOM 0 HB THR A 34 -6.509 -7.575 7.166 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.940 -6.601 8.751 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.598 -8.927 8.951 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.972 -9.540 8.568 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.235 -8.574 10.039 1.00 0.00 H new ATOM 487 N ASN A 35 -3.829 -8.300 6.336 1.00 0.00 N ATOM 488 CA ASN A 35 -3.102 -9.342 5.621 1.00 0.00 C ATOM 489 C ASN A 35 -1.967 -8.773 4.769 1.00 0.00 C ATOM 490 O ASN A 35 -1.242 -9.558 4.157 1.00 0.00 O ATOM 491 CB ASN A 35 -4.085 -10.103 4.717 1.00 0.00 C ATOM 492 CG ASN A 35 -5.330 -10.605 5.438 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.362 -11.715 5.961 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.380 -9.799 5.458 1.00 0.00 N ATOM 0 H ASN A 35 -4.289 -7.633 5.716 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.656 -10.009 6.359 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.390 -9.450 3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.569 -10.953 4.271 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.242 -10.096 5.916 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.327 -8.881 5.016 1.00 0.00 H new ATOM 501 N LYS A 36 -1.752 -7.448 4.765 1.00 0.00 N ATOM 502 CA LYS A 36 -0.724 -6.752 3.983 1.00 0.00 C ATOM 503 C LYS A 36 -0.931 -7.085 2.502 1.00 0.00 C ATOM 504 O LYS A 36 -0.061 -7.690 1.867 1.00 0.00 O ATOM 505 CB LYS A 36 0.701 -7.050 4.499 1.00 0.00 C ATOM 506 CG LYS A 36 1.018 -6.560 5.924 1.00 0.00 C ATOM 507 CD LYS A 36 1.112 -5.048 6.103 1.00 0.00 C ATOM 508 CE LYS A 36 1.427 -4.727 7.570 1.00 0.00 C ATOM 509 NZ LYS A 36 0.240 -4.589 8.443 1.00 0.00 N ATOM 0 H LYS A 36 -2.313 -6.809 5.329 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.830 -5.674 4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.862 -8.127 4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.417 -6.598 3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.249 -6.939 6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.963 -7.003 6.238 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.889 -4.642 5.455 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.174 -4.577 5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.066 -5.514 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.000 -3.800 7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.499 -4.828 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.106 -3.609 8.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.508 -5.233 8.116 1.00 0.00 H new ATOM 523 N ARG A 37 -2.100 -6.730 1.956 1.00 0.00 N ATOM 524 CA ARG A 37 -2.456 -6.982 0.557 1.00 0.00 C ATOM 525 C ARG A 37 -2.958 -5.695 -0.077 1.00 0.00 C ATOM 526 O ARG A 37 -3.639 -4.912 0.582 1.00 0.00 O ATOM 527 CB ARG A 37 -3.502 -8.108 0.435 1.00 0.00 C ATOM 528 CG ARG A 37 -2.976 -9.433 1.006 1.00 0.00 C ATOM 529 CD ARG A 37 -3.884 -10.643 0.746 1.00 0.00 C ATOM 530 NE ARG A 37 -3.166 -11.885 1.080 1.00 0.00 N ATOM 531 CZ ARG A 37 -3.431 -13.128 0.669 1.00 0.00 C ATOM 532 NH1 ARG A 37 -4.589 -13.441 0.094 1.00 0.00 N ATOM 533 NH2 ARG A 37 -2.503 -14.062 0.815 1.00 0.00 N ATOM 0 H ARG A 37 -2.834 -6.254 2.481 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.566 -7.317 0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.411 -7.819 0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.771 -8.244 -0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.993 -9.634 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.839 -9.322 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.791 -10.564 1.345 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.193 -10.660 -0.299 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.365 -11.783 1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.301 -12.723 -0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.765 -14.398 -0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.604 -13.826 1.235 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.687 -15.017 0.507 1.00 0.00 H new ATOM 547 N ALA A 38 -2.644 -5.470 -1.349 1.00 0.00 N ATOM 548 CA ALA A 38 -3.046 -4.290 -2.107 1.00 0.00 C ATOM 549 C ALA A 38 -4.126 -4.685 -3.126 1.00 0.00 C ATOM 550 O ALA A 38 -4.097 -5.800 -3.654 1.00 0.00 O ATOM 551 CB ALA A 38 -1.806 -3.703 -2.793 1.00 0.00 C ATOM 0 H ALA A 38 -2.086 -6.124 -1.898 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.470 -3.530 -1.450 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.090 -2.819 -3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.070 -3.426 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.376 -4.446 -3.464 1.00 0.00 H new ATOM 557 N GLN A 39 -5.085 -3.797 -3.408 1.00 0.00 N ATOM 558 CA GLN A 39 -6.168 -4.023 -4.370 1.00 0.00 C ATOM 559 C GLN A 39 -6.584 -2.702 -5.020 1.00 0.00 C ATOM 560 O GLN A 39 -6.331 -1.633 -4.471 1.00 0.00 O ATOM 561 CB GLN A 39 -7.356 -4.751 -3.721 1.00 0.00 C ATOM 562 CG GLN A 39 -8.016 -3.991 -2.562 1.00 0.00 C ATOM 563 CD GLN A 39 -9.183 -4.785 -1.978 1.00 0.00 C ATOM 564 OE1 GLN A 39 -9.052 -5.970 -1.658 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.346 -4.183 -1.827 1.00 0.00 N ATOM 0 H GLN A 39 -5.131 -2.880 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.799 -4.679 -5.158 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.108 -4.945 -4.486 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.016 -5.720 -3.356 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.278 -3.797 -1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.371 -3.022 -2.914 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.452 -3.204 -2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.140 -4.696 -1.445 1.00 0.00 H new ATOM 574 N TYR A 40 -7.294 -2.779 -6.149 1.00 0.00 N ATOM 575 CA TYR A 40 -7.757 -1.623 -6.916 1.00 0.00 C ATOM 576 C TYR A 40 -9.240 -1.281 -6.708 1.00 0.00 C ATOM 577 O TYR A 40 -9.769 -0.459 -7.450 1.00 0.00 O ATOM 578 CB TYR A 40 -7.441 -1.855 -8.403 1.00 0.00 C ATOM 579 CG TYR A 40 -5.964 -1.966 -8.728 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.132 -0.839 -8.584 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.411 -3.180 -9.183 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.781 -0.903 -8.945 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.049 -3.253 -9.526 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.241 -2.095 -9.464 1.00 0.00 C ATOM 585 OH TYR A 40 -1.945 -2.148 -9.863 1.00 0.00 O ATOM 0 H TYR A 40 -7.569 -3.670 -6.564 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.219 -0.751 -6.543 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.940 -2.768 -8.728 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.866 -1.036 -8.983 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.539 0.081 -8.192 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.035 -4.057 -9.269 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.150 -0.034 -8.825 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.620 -4.194 -9.837 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.524 -1.274 -9.725 1.00 0.00 H new ATOM 595 N ARG A 41 -9.940 -1.905 -5.750 1.00 0.00 N ATOM 596 CA ARG A 41 -11.363 -1.632 -5.478 1.00 0.00 C ATOM 597 C ARG A 41 -11.591 -1.348 -4.002 1.00 0.00 C ATOM 598 O ARG A 41 -10.771 -1.754 -3.172 1.00 0.00 O ATOM 599 CB ARG A 41 -12.272 -2.788 -5.937 1.00 0.00 C ATOM 600 CG ARG A 41 -12.015 -4.139 -5.238 1.00 0.00 C ATOM 601 CD ARG A 41 -11.079 -5.053 -6.041 1.00 0.00 C ATOM 602 NE ARG A 41 -11.739 -5.546 -7.260 1.00 0.00 N ATOM 603 CZ ARG A 41 -12.681 -6.498 -7.287 1.00 0.00 C ATOM 604 NH1 ARG A 41 -13.012 -7.177 -6.193 1.00 0.00 N ATOM 605 NH2 ARG A 41 -13.287 -6.756 -8.432 1.00 0.00 N ATOM 0 H ARG A 41 -9.537 -2.615 -5.139 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.629 -0.747 -6.055 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.310 -2.502 -5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.148 -2.923 -7.011 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.583 -3.958 -4.254 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.966 -4.648 -5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.174 -4.507 -6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.771 -5.897 -5.423 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.459 -5.133 -8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.545 -6.977 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -13.733 -7.897 -6.238 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.034 -6.235 -9.272 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -14.007 -7.477 -8.477 1.00 0.00 H new ATOM 619 N HIS A 42 -12.714 -0.708 -3.677 1.00 0.00 N ATOM 620 CA HIS A 42 -13.061 -0.382 -2.300 1.00 0.00 C ATOM 621 C HIS A 42 -13.206 -1.689 -1.502 1.00 0.00 C ATOM 622 O HIS A 42 -13.861 -2.616 -1.985 1.00 0.00 O ATOM 623 CB HIS A 42 -14.347 0.456 -2.265 1.00 0.00 C ATOM 624 CG HIS A 42 -14.408 1.371 -1.070 1.00 0.00 C ATOM 625 ND1 HIS A 42 -14.862 1.030 0.209 1.00 0.00 N ATOM 626 CD2 HIS A 42 -14.000 2.673 -1.075 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.724 2.153 0.942 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.213 3.149 0.198 1.00 0.00 N ATOM 0 H HIS A 42 -13.406 -0.403 -4.362 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.274 0.217 -1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.415 1.050 -3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.210 -0.210 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.591 3.221 -1.911 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -14.988 2.240 1.986 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.017 4.096 0.522 1.00 0.00 H new ATOM 636 N PRO A 43 -12.647 -1.793 -0.287 1.00 0.00 N ATOM 637 CA PRO A 43 -12.707 -2.993 0.548 1.00 0.00 C ATOM 638 C PRO A 43 -14.048 -3.278 1.214 1.00 0.00 C ATOM 639 O PRO A 43 -14.171 -4.298 1.901 1.00 0.00 O ATOM 640 CB PRO A 43 -11.650 -2.752 1.617 1.00 0.00 C ATOM 641 CG PRO A 43 -11.670 -1.242 1.802 1.00 0.00 C ATOM 642 CD PRO A 43 -11.855 -0.765 0.369 1.00 0.00 C ATOM 0 HA PRO A 43 -12.547 -3.869 -0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.890 -3.273 2.544 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.669 -3.104 1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.484 -0.919 2.451 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.745 -0.870 2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.363 0.199 0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -10.894 -0.634 -0.128 1.00 0.00 H new ATOM 871 N LEU B 14 13.674 5.106 -4.594 1.00 0.00 N ATOM 872 CA LEU B 14 13.078 3.799 -4.848 1.00 0.00 C ATOM 873 C LEU B 14 13.084 3.422 -6.326 1.00 0.00 C ATOM 874 O LEU B 14 13.068 4.311 -7.185 1.00 0.00 O ATOM 875 CB LEU B 14 11.606 3.837 -4.402 1.00 0.00 C ATOM 876 CG LEU B 14 11.410 3.870 -2.883 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.986 4.335 -2.584 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.638 2.473 -2.301 1.00 0.00 C ATOM 0 HA LEU B 14 13.670 3.067 -4.299 1.00 0.00 H new ATOM 0 HB2 LEU B 14 11.129 4.715 -4.838 1.00 0.00 H new ATOM 0 HB3 LEU B 14 11.094 2.963 -4.804 1.00 0.00 H new ATOM 0 HG LEU B 14 12.125 4.557 -2.430 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.831 4.363 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.834 5.331 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.275 3.642 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.497 2.502 -1.220 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.926 1.775 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.653 2.146 -2.526 1.00 0.00 H new ATOM 890 N PRO B 15 13.038 2.114 -6.630 1.00 0.00 N ATOM 891 CA PRO B 15 13.010 1.636 -8.004 1.00 0.00 C ATOM 892 C PRO B 15 11.645 1.926 -8.649 1.00 0.00 C ATOM 893 O PRO B 15 10.652 2.097 -7.931 1.00 0.00 O ATOM 894 CB PRO B 15 13.286 0.136 -7.923 1.00 0.00 C ATOM 895 CG PRO B 15 12.802 -0.246 -6.532 1.00 0.00 C ATOM 896 CD PRO B 15 13.058 0.997 -5.693 1.00 0.00 C ATOM 0 HA PRO B 15 13.751 2.137 -8.627 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.750 -0.412 -8.698 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.346 -0.084 -8.052 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.745 -0.512 -6.537 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.346 -1.107 -6.144 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.294 1.116 -4.925 1.00 0.00 H new ATOM 0 HD3 PRO B 15 14.018 0.933 -5.180 1.00 0.00 H new ATOM 904 N PRO B 16 11.570 1.966 -9.990 1.00 0.00 N ATOM 905 CA PRO B 16 10.329 2.224 -10.695 1.00 0.00 C ATOM 906 C PRO B 16 9.443 0.998 -10.495 1.00 0.00 C ATOM 907 O PRO B 16 9.871 -0.129 -10.776 1.00 0.00 O ATOM 908 CB PRO B 16 10.717 2.480 -12.151 1.00 0.00 C ATOM 909 CG PRO B 16 12.047 1.749 -12.319 1.00 0.00 C ATOM 910 CD PRO B 16 12.668 1.761 -10.922 1.00 0.00 C ATOM 0 HA PRO B 16 9.768 3.088 -10.339 1.00 0.00 H new ATOM 0 HB2 PRO B 16 9.962 2.096 -12.838 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.820 3.546 -12.354 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.898 0.731 -12.679 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.688 2.252 -13.043 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.182 0.822 -10.717 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.408 2.556 -10.832 1.00 0.00 H new ATOM 918 N GLY B 17 8.245 1.220 -9.958 1.00 0.00 N ATOM 919 CA GLY B 17 7.247 0.203 -9.661 1.00 0.00 C ATOM 920 C GLY B 17 6.899 0.203 -8.174 1.00 0.00 C ATOM 921 O GLY B 17 5.792 -0.183 -7.808 1.00 0.00 O ATOM 0 H GLY B 17 7.932 2.158 -9.708 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.348 0.386 -10.250 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.623 -0.778 -9.951 1.00 0.00 H new ATOM 925 N TRP B 18 7.815 0.642 -7.308 1.00 0.00 N ATOM 926 CA TRP B 18 7.579 0.692 -5.876 1.00 0.00 C ATOM 927 C TRP B 18 6.981 2.038 -5.489 1.00 0.00 C ATOM 928 O TRP B 18 7.179 3.038 -6.175 1.00 0.00 O ATOM 929 CB TRP B 18 8.900 0.412 -5.150 1.00 0.00 C ATOM 930 CG TRP B 18 9.131 -1.047 -4.905 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.704 -1.904 -5.778 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.737 -1.849 -3.749 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.696 -3.176 -5.237 1.00 0.00 N ATOM 934 CE2 TRP B 18 9.113 -3.203 -3.984 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.102 -1.571 -2.518 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.881 -4.214 -3.033 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.894 -2.560 -1.537 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.298 -3.882 -1.795 1.00 0.00 C ATOM 0 H TRP B 18 8.739 0.971 -7.587 1.00 0.00 H new ATOM 0 HA TRP B 18 6.858 -0.070 -5.581 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.725 0.812 -5.740 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.904 0.941 -4.197 1.00 0.00 H new ATOM 0 HD1 TRP B 18 10.105 -1.638 -6.745 1.00 0.00 H new ATOM 0 HE1 TRP B 18 10.076 -3.998 -5.707 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.764 -0.564 -2.322 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.148 -5.237 -3.251 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.429 -2.306 -0.596 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.161 -4.644 -1.042 1.00 0.00 H new ATOM 949 N GLU B 19 6.287 2.081 -4.353 1.00 0.00 N ATOM 950 CA GLU B 19 5.660 3.292 -3.829 1.00 0.00 C ATOM 951 C GLU B 19 5.825 3.313 -2.309 1.00 0.00 C ATOM 952 O GLU B 19 5.939 2.253 -1.681 1.00 0.00 O ATOM 953 CB GLU B 19 4.179 3.311 -4.243 1.00 0.00 C ATOM 954 CG GLU B 19 3.368 4.536 -3.794 1.00 0.00 C ATOM 955 CD GLU B 19 3.872 5.878 -4.351 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.877 6.415 -3.828 1.00 0.00 O ATOM 957 OE2 GLU B 19 3.227 6.425 -5.281 1.00 0.00 O ATOM 0 H GLU B 19 6.143 1.262 -3.762 1.00 0.00 H new ATOM 0 HA GLU B 19 6.134 4.185 -4.236 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.126 3.243 -5.330 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.700 2.417 -3.844 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.330 4.399 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.379 4.583 -2.705 1.00 0.00 H new ATOM 964 N ARG B 20 5.890 4.507 -1.721 1.00 0.00 N ATOM 965 CA ARG B 20 6.032 4.737 -0.288 1.00 0.00 C ATOM 966 C ARG B 20 4.754 5.429 0.140 1.00 0.00 C ATOM 967 O ARG B 20 4.382 6.449 -0.444 1.00 0.00 O ATOM 968 CB ARG B 20 7.274 5.595 -0.005 1.00 0.00 C ATOM 969 CG ARG B 20 7.471 5.910 1.493 1.00 0.00 C ATOM 970 CD ARG B 20 8.746 6.734 1.734 1.00 0.00 C ATOM 971 NE ARG B 20 8.676 8.014 1.012 1.00 0.00 N ATOM 972 CZ ARG B 20 9.622 8.616 0.282 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.893 8.231 0.326 1.00 0.00 N ATOM 974 NH2 ARG B 20 9.249 9.599 -0.519 1.00 0.00 N ATOM 0 H ARG B 20 5.843 5.375 -2.254 1.00 0.00 H new ATOM 0 HA ARG B 20 6.175 3.811 0.269 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.157 5.078 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.194 6.531 -0.558 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.606 6.458 1.867 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.526 4.979 2.057 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.871 6.918 2.801 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.618 6.170 1.403 1.00 0.00 H new ATOM 0 HE ARG B 20 7.787 8.509 1.077 1.00 0.00 H new ATOM 0 HH11 ARG B 20 11.171 7.456 0.928 1.00 0.00 H new ATOM 0 HH12 ARG B 20 11.591 8.710 -0.243 1.00 0.00 H new ATOM 0 HH21 ARG B 20 8.268 9.875 -0.565 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.942 10.082 -1.091 1.00 0.00 H new ATOM 988 N VAL B 21 4.106 4.913 1.170 1.00 0.00 N ATOM 989 CA VAL B 21 2.863 5.444 1.690 1.00 0.00 C ATOM 990 C VAL B 21 3.068 5.904 3.123 1.00 0.00 C ATOM 991 O VAL B 21 3.446 5.101 3.975 1.00 0.00 O ATOM 992 CB VAL B 21 1.785 4.341 1.651 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.439 4.957 2.052 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.675 3.632 0.292 1.00 0.00 C ATOM 0 H VAL B 21 4.439 4.094 1.678 1.00 0.00 H new ATOM 0 HA VAL B 21 2.543 6.290 1.082 1.00 0.00 H new ATOM 0 HB VAL B 21 2.081 3.566 2.358 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.334 4.189 2.029 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.512 5.368 3.059 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.180 5.753 1.353 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.897 2.870 0.341 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.422 4.360 -0.479 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.628 3.162 0.048 1.00 0.00 H new ATOM 1004 N GLU B 22 2.841 7.179 3.409 1.00 0.00 N ATOM 1005 CA GLU B 22 2.944 7.753 4.739 1.00 0.00 C ATOM 1006 C GLU B 22 1.512 8.026 5.214 1.00 0.00 C ATOM 1007 O GLU B 22 0.633 8.315 4.403 1.00 0.00 O ATOM 1008 CB GLU B 22 3.903 8.946 4.795 1.00 0.00 C ATOM 1009 CG GLU B 22 3.509 10.206 4.018 1.00 0.00 C ATOM 1010 CD GLU B 22 4.647 11.233 4.048 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.178 11.506 5.154 1.00 0.00 O ATOM 1012 OE2 GLU B 22 5.044 11.740 2.968 1.00 0.00 O ATOM 0 H GLU B 22 2.572 7.860 2.699 1.00 0.00 H new ATOM 0 HA GLU B 22 3.411 7.061 5.440 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.035 9.223 5.841 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.874 8.614 4.428 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.274 9.945 2.986 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.608 10.640 4.451 1.00 0.00 H new ATOM 1019 N SER B 23 1.276 7.883 6.517 1.00 0.00 N ATOM 1020 CA SER B 23 -0.017 8.063 7.176 1.00 0.00 C ATOM 1021 C SER B 23 0.166 8.544 8.612 1.00 0.00 C ATOM 1022 O SER B 23 1.280 8.534 9.142 1.00 0.00 O ATOM 1023 CB SER B 23 -0.660 6.669 7.251 1.00 0.00 C ATOM 1024 OG SER B 23 -1.993 6.666 7.722 1.00 0.00 O ATOM 0 H SER B 23 2.015 7.627 7.172 1.00 0.00 H new ATOM 0 HA SER B 23 -0.614 8.791 6.626 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.637 6.218 6.259 1.00 0.00 H new ATOM 0 HB3 SER B 23 -0.056 6.038 7.903 1.00 0.00 H new ATOM 0 HG SER B 23 -2.593 6.378 7.003 1.00 0.00 H new ATOM 1030 N SER B 24 -0.922 8.930 9.272 1.00 0.00 N ATOM 1031 CA SER B 24 -0.905 9.356 10.664 1.00 0.00 C ATOM 1032 C SER B 24 -1.285 8.153 11.531 1.00 0.00 C ATOM 1033 O SER B 24 -0.735 7.978 12.620 1.00 0.00 O ATOM 1034 CB SER B 24 -1.861 10.527 10.855 1.00 0.00 C ATOM 1035 OG SER B 24 -1.338 11.630 10.137 1.00 0.00 O ATOM 0 H SER B 24 -1.850 8.955 8.849 1.00 0.00 H new ATOM 0 HA SER B 24 0.086 9.702 10.959 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.856 10.271 10.492 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.960 10.771 11.913 1.00 0.00 H new ATOM 0 HG SER B 24 -1.935 12.400 10.240 1.00 0.00 H new ATOM 1041 N GLU B 25 -2.172 7.297 11.019 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.641 6.099 11.703 1.00 0.00 C ATOM 1043 C GLU B 25 -1.562 5.001 11.682 1.00 0.00 C ATOM 1044 O GLU B 25 -1.506 4.181 12.600 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.898 5.608 10.951 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.761 4.557 11.679 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.660 5.108 12.797 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -5.867 6.341 12.875 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -6.205 4.291 13.585 1.00 0.00 O ATOM 0 H GLU B 25 -2.591 7.424 10.098 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.866 6.323 12.746 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.525 6.472 10.730 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.584 5.190 9.995 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.390 4.054 10.944 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.102 3.801 12.105 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.674 5.009 10.671 1.00 0.00 N ATOM 1057 CA PHE B 26 0.380 3.999 10.511 1.00 0.00 C ATOM 1058 C PHE B 26 1.810 4.520 10.404 1.00 0.00 C ATOM 1059 O PHE B 26 2.736 3.740 10.624 1.00 0.00 O ATOM 1060 CB PHE B 26 0.071 3.142 9.280 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.382 2.741 9.163 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -1.971 1.942 10.161 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.154 3.211 8.085 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.332 1.608 10.079 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.511 2.864 8.002 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.100 2.076 9.002 1.00 0.00 C ATOM 0 H PHE B 26 -0.670 5.721 9.941 1.00 0.00 H new ATOM 0 HA PHE B 26 0.358 3.429 11.440 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.359 3.692 8.384 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.685 2.242 9.312 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.376 1.586 10.989 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.705 3.835 7.326 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.786 0.993 10.842 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.104 3.205 7.166 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.150 1.828 8.943 1.00 0.00 H new ATOM 1076 N GLY B 27 2.019 5.791 10.070 1.00 0.00 N ATOM 1077 CA GLY B 27 3.365 6.350 9.969 1.00 0.00 C ATOM 1078 C GLY B 27 3.870 6.212 8.547 1.00 0.00 C ATOM 1079 O GLY B 27 3.739 7.155 7.766 1.00 0.00 O ATOM 0 H GLY B 27 1.272 6.455 9.864 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.356 7.400 10.262 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.036 5.834 10.655 1.00 0.00 H new ATOM 1083 N THR B 28 4.476 5.080 8.185 1.00 0.00 N ATOM 1084 CA THR B 28 4.964 4.869 6.826 1.00 0.00 C ATOM 1085 C THR B 28 5.150 3.376 6.526 1.00 0.00 C ATOM 1086 O THR B 28 5.674 2.651 7.378 1.00 0.00 O ATOM 1087 CB THR B 28 6.300 5.611 6.548 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.386 6.918 7.103 1.00 0.00 O ATOM 1089 CG2 THR B 28 6.534 5.795 5.041 1.00 0.00 C ATOM 0 H THR B 28 4.640 4.296 8.817 1.00 0.00 H new ATOM 0 HA THR B 28 4.200 5.283 6.168 1.00 0.00 H new ATOM 0 HB THR B 28 7.042 4.968 7.020 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.256 7.310 6.882 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.477 6.317 4.880 1.00 0.00 H new ATOM 0 HG22 THR B 28 6.573 4.819 4.557 1.00 0.00 H new ATOM 0 HG23 THR B 28 5.718 6.379 4.615 1.00 0.00 H new ATOM 1097 N TYR B 29 4.681 2.922 5.361 1.00 0.00 N ATOM 1098 CA TYR B 29 4.829 1.553 4.864 1.00 0.00 C ATOM 1099 C TYR B 29 5.026 1.635 3.340 1.00 0.00 C ATOM 1100 O TYR B 29 4.648 2.627 2.713 1.00 0.00 O ATOM 1101 CB TYR B 29 3.667 0.644 5.279 1.00 0.00 C ATOM 1102 CG TYR B 29 2.336 0.985 4.648 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.001 0.447 3.393 1.00 0.00 C ATOM 1104 CD2 TYR B 29 1.452 1.866 5.295 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.794 0.811 2.780 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.246 2.242 4.677 1.00 0.00 C ATOM 1107 CZ TYR B 29 -0.081 1.715 3.409 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.251 2.020 2.797 1.00 0.00 O ATOM 0 H TYR B 29 4.168 3.521 4.714 1.00 0.00 H new ATOM 0 HA TYR B 29 5.701 1.082 5.317 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.921 -0.385 5.024 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.560 0.687 6.363 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.671 -0.244 2.903 1.00 0.00 H new ATOM 0 HD2 TYR B 29 1.700 2.256 6.271 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.534 0.394 1.818 1.00 0.00 H new ATOM 0 HE2 TYR B 29 -0.426 2.930 5.169 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.215 1.733 1.861 1.00 0.00 H new ATOM 1118 N TYR B 30 5.611 0.613 2.714 1.00 0.00 N ATOM 1119 CA TYR B 30 5.855 0.565 1.278 1.00 0.00 C ATOM 1120 C TYR B 30 4.945 -0.492 0.666 1.00 0.00 C ATOM 1121 O TYR B 30 4.513 -1.419 1.362 1.00 0.00 O ATOM 1122 CB TYR B 30 7.314 0.181 0.999 1.00 0.00 C ATOM 1123 CG TYR B 30 8.384 0.935 1.768 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.848 2.209 1.379 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.940 0.319 2.896 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.890 2.846 2.089 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.960 0.952 3.609 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.469 2.204 3.209 1.00 0.00 C ATOM 1129 OH TYR B 30 11.491 2.749 3.928 1.00 0.00 O ATOM 0 H TYR B 30 5.934 -0.221 3.205 1.00 0.00 H new ATOM 0 HA TYR B 30 5.655 1.545 0.846 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.431 -0.882 1.210 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.503 0.317 -0.066 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.402 2.703 0.529 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.579 -0.648 3.215 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.243 3.818 1.778 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.368 0.472 4.486 1.00 0.00 H new ATOM 0 HH TYR B 30 11.738 2.142 4.657 1.00 0.00 H new ATOM 1139 N VAL B 31 4.710 -0.405 -0.643 1.00 0.00 N ATOM 1140 CA VAL B 31 3.865 -1.357 -1.361 1.00 0.00 C ATOM 1141 C VAL B 31 4.582 -1.846 -2.617 1.00 0.00 C ATOM 1142 O VAL B 31 5.163 -1.054 -3.360 1.00 0.00 O ATOM 1143 CB VAL B 31 2.494 -0.735 -1.698 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.552 -1.770 -2.336 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.781 -0.199 -0.451 1.00 0.00 C ATOM 0 H VAL B 31 5.101 0.328 -1.235 1.00 0.00 H new ATOM 0 HA VAL B 31 3.679 -2.217 -0.717 1.00 0.00 H new ATOM 0 HB VAL B 31 2.706 0.080 -2.390 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.595 -1.300 -2.561 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.997 -2.148 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.396 -2.596 -1.643 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.820 0.229 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.619 -1.014 0.254 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.396 0.569 0.018 1.00 0.00 H new ATOM 1155 N ASP B 32 4.525 -3.160 -2.843 1.00 0.00 N ATOM 1156 CA ASP B 32 5.124 -3.837 -3.988 1.00 0.00 C ATOM 1157 C ASP B 32 4.048 -4.082 -5.024 1.00 0.00 C ATOM 1158 O ASP B 32 3.128 -4.860 -4.771 1.00 0.00 O ATOM 1159 CB ASP B 32 5.688 -5.222 -3.602 1.00 0.00 C ATOM 1160 CG ASP B 32 6.382 -5.907 -4.791 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.804 -5.213 -5.741 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.510 -7.152 -4.789 1.00 0.00 O ATOM 0 H ASP B 32 4.044 -3.801 -2.211 1.00 0.00 H new ATOM 0 HA ASP B 32 5.929 -3.204 -4.361 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.398 -5.110 -2.782 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.879 -5.856 -3.239 1.00 0.00 H new ATOM 1167 N HIS B 33 4.126 -3.433 -6.179 1.00 0.00 N ATOM 1168 CA HIS B 33 3.142 -3.619 -7.232 1.00 0.00 C ATOM 1169 C HIS B 33 3.279 -4.969 -7.935 1.00 0.00 C ATOM 1170 O HIS B 33 2.316 -5.402 -8.569 1.00 0.00 O ATOM 1171 CB HIS B 33 3.237 -2.454 -8.215 1.00 0.00 C ATOM 1172 CG HIS B 33 2.196 -1.407 -7.928 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.847 -1.494 -8.287 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.389 -0.271 -7.201 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.269 -0.364 -7.842 1.00 0.00 C ATOM 1176 NE2 HIS B 33 1.167 0.363 -7.150 1.00 0.00 N ATOM 0 H HIS B 33 4.866 -2.770 -6.409 1.00 0.00 H new ATOM 0 HA HIS B 33 2.151 -3.628 -6.779 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.230 -2.008 -8.157 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.112 -2.824 -9.233 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.313 0.065 -6.755 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.759 -0.082 -8.014 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.974 1.240 -6.667 1.00 0.00 H new ATOM 1184 N THR B 34 4.414 -5.657 -7.792 1.00 0.00 N ATOM 1185 CA THR B 34 4.668 -6.953 -8.417 1.00 0.00 C ATOM 1186 C THR B 34 4.014 -8.118 -7.661 1.00 0.00 C ATOM 1187 O THR B 34 3.644 -9.113 -8.283 1.00 0.00 O ATOM 1188 CB THR B 34 6.190 -7.092 -8.537 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.647 -6.062 -9.393 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.670 -8.412 -9.125 1.00 0.00 C ATOM 0 H THR B 34 5.195 -5.321 -7.228 1.00 0.00 H new ATOM 0 HA THR B 34 4.207 -6.997 -9.404 1.00 0.00 H new ATOM 0 HB THR B 34 6.584 -7.038 -7.522 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.620 -6.124 -9.488 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.759 -8.416 -9.170 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.330 -9.235 -8.497 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.265 -8.531 -10.130 1.00 0.00 H new ATOM 1198 N ASN B 35 3.829 -8.009 -6.341 1.00 0.00 N ATOM 1199 CA ASN B 35 3.201 -9.053 -5.522 1.00 0.00 C ATOM 1200 C ASN B 35 1.964 -8.526 -4.792 1.00 0.00 C ATOM 1201 O ASN B 35 1.274 -9.315 -4.154 1.00 0.00 O ATOM 1202 CB ASN B 35 4.183 -9.615 -4.476 1.00 0.00 C ATOM 1203 CG ASN B 35 5.292 -10.464 -5.064 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.213 -11.690 -5.067 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.360 -9.835 -5.514 1.00 0.00 N ATOM 0 H ASN B 35 4.113 -7.188 -5.806 1.00 0.00 H new ATOM 0 HA ASN B 35 2.906 -9.846 -6.209 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.627 -8.785 -3.927 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.626 -10.212 -3.754 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.150 -10.368 -5.878 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.396 -8.816 -5.498 1.00 0.00 H new ATOM 1212 N LYS B 36 1.662 -7.223 -4.889 1.00 0.00 N ATOM 1213 CA LYS B 36 0.546 -6.550 -4.222 1.00 0.00 C ATOM 1214 C LYS B 36 0.637 -6.774 -2.713 1.00 0.00 C ATOM 1215 O LYS B 36 -0.356 -7.108 -2.062 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.808 -6.934 -4.857 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.026 -6.310 -6.245 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.278 -4.803 -6.173 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.098 -4.068 -7.505 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.532 -4.858 -8.664 1.00 0.00 N ATOM 0 H LYS B 36 2.215 -6.585 -5.460 1.00 0.00 H new ATOM 0 HA LYS B 36 0.615 -5.473 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.868 -8.019 -4.940 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.615 -6.620 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.152 -6.500 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.874 -6.795 -6.729 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.292 -4.633 -5.812 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.601 -4.368 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.662 -3.136 -7.477 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -0.048 -3.802 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -1.933 -4.225 -9.385 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -0.717 -5.365 -9.063 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -2.254 -5.544 -8.366 1.00 0.00 H new ATOM 1234 N ARG B 37 1.832 -6.565 -2.147 1.00 0.00 N ATOM 1235 CA ARG B 37 2.109 -6.747 -0.722 1.00 0.00 C ATOM 1236 C ARG B 37 2.554 -5.447 -0.080 1.00 0.00 C ATOM 1237 O ARG B 37 2.967 -4.529 -0.791 1.00 0.00 O ATOM 1238 CB ARG B 37 3.173 -7.840 -0.535 1.00 0.00 C ATOM 1239 CG ARG B 37 2.657 -9.170 -1.077 1.00 0.00 C ATOM 1240 CD ARG B 37 3.590 -10.339 -0.790 1.00 0.00 C ATOM 1241 NE ARG B 37 2.890 -11.603 -1.057 1.00 0.00 N ATOM 1242 CZ ARG B 37 3.187 -12.769 -0.483 1.00 0.00 C ATOM 1243 NH1 ARG B 37 4.353 -12.944 0.127 1.00 0.00 N ATOM 1244 NH2 ARG B 37 2.319 -13.765 -0.526 1.00 0.00 N ATOM 0 H ARG B 37 2.647 -6.259 -2.679 1.00 0.00 H new ATOM 0 HA ARG B 37 1.190 -7.059 -0.227 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.090 -7.558 -1.052 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.421 -7.940 0.522 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.680 -9.378 -0.641 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.513 -9.085 -2.154 1.00 0.00 H new ATOM 0 HD2 ARG B 37 4.482 -10.267 -1.412 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.921 -10.307 0.248 1.00 0.00 H new ATOM 0 HE ARG B 37 2.123 -11.587 -1.729 1.00 0.00 H new ATOM 0 HH11 ARG B 37 5.031 -12.183 0.159 1.00 0.00 H new ATOM 0 HH12 ARG B 37 4.571 -13.840 0.563 1.00 0.00 H new ATOM 0 HH21 ARG B 37 1.423 -13.641 -0.998 1.00 0.00 H new ATOM 0 HH22 ARG B 37 2.545 -14.658 -0.087 1.00 0.00 H new ATOM 1258 N ALA B 38 2.454 -5.382 1.249 1.00 0.00 N ATOM 1259 CA ALA B 38 2.832 -4.233 2.059 1.00 0.00 C ATOM 1260 C ALA B 38 3.918 -4.658 3.059 1.00 0.00 C ATOM 1261 O ALA B 38 3.867 -5.775 3.598 1.00 0.00 O ATOM 1262 CB ALA B 38 1.582 -3.664 2.753 1.00 0.00 C ATOM 0 H ALA B 38 2.095 -6.157 1.806 1.00 0.00 H new ATOM 0 HA ALA B 38 3.248 -3.440 1.438 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.863 -2.803 3.360 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.856 -3.356 2.000 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.140 -4.429 3.391 1.00 0.00 H new ATOM 1268 N GLN B 39 4.913 -3.798 3.292 1.00 0.00 N ATOM 1269 CA GLN B 39 6.014 -4.039 4.227 1.00 0.00 C ATOM 1270 C GLN B 39 6.525 -2.712 4.794 1.00 0.00 C ATOM 1271 O GLN B 39 6.390 -1.677 4.145 1.00 0.00 O ATOM 1272 CB GLN B 39 7.135 -4.839 3.548 1.00 0.00 C ATOM 1273 CG GLN B 39 7.763 -4.141 2.331 1.00 0.00 C ATOM 1274 CD GLN B 39 8.780 -5.062 1.667 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.415 -6.111 1.133 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.054 -4.715 1.697 1.00 0.00 N ATOM 0 H GLN B 39 4.976 -2.894 2.824 1.00 0.00 H new ATOM 0 HA GLN B 39 5.648 -4.638 5.061 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.917 -5.040 4.280 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.737 -5.804 3.233 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.986 -3.869 1.617 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.247 -3.216 2.642 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.334 -3.842 2.144 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.757 -5.320 1.273 1.00 0.00 H new ATOM 1285 N TYR B 40 7.151 -2.740 5.973 1.00 0.00 N ATOM 1286 CA TYR B 40 7.687 -1.554 6.641 1.00 0.00 C ATOM 1287 C TYR B 40 9.198 -1.386 6.378 1.00 0.00 C ATOM 1288 O TYR B 40 9.776 -0.357 6.732 1.00 0.00 O ATOM 1289 CB TYR B 40 7.372 -1.623 8.151 1.00 0.00 C ATOM 1290 CG TYR B 40 5.901 -1.801 8.529 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.049 -0.688 8.684 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.378 -3.090 8.758 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.713 -0.850 9.100 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.028 -3.264 9.118 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.198 -2.143 9.330 1.00 0.00 C ATOM 1296 OH TYR B 40 1.899 -2.335 9.692 1.00 0.00 O ATOM 0 H TYR B 40 7.302 -3.602 6.498 1.00 0.00 H new ATOM 0 HA TYR B 40 7.203 -0.670 6.226 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.938 -2.449 8.581 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.737 -0.709 8.619 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.426 0.303 8.481 1.00 0.00 H new ATOM 0 HD2 TYR B 40 6.019 -3.953 8.656 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.083 0.016 9.243 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.626 -4.260 9.232 1.00 0.00 H new ATOM 0 HH TYR B 40 1.436 -1.472 9.720 1.00 0.00 H new ATOM 1306 N ARG B 41 9.868 -2.362 5.743 1.00 0.00 N ATOM 1307 CA ARG B 41 11.301 -2.336 5.433 1.00 0.00 C ATOM 1308 C ARG B 41 11.481 -1.937 3.975 1.00 0.00 C ATOM 1309 O ARG B 41 10.672 -2.347 3.142 1.00 0.00 O ATOM 1310 CB ARG B 41 11.945 -3.694 5.748 1.00 0.00 C ATOM 1311 CG ARG B 41 11.524 -4.175 7.148 1.00 0.00 C ATOM 1312 CD ARG B 41 12.625 -4.882 7.920 1.00 0.00 C ATOM 1313 NE ARG B 41 13.011 -6.160 7.300 1.00 0.00 N ATOM 1314 CZ ARG B 41 12.797 -7.387 7.785 1.00 0.00 C ATOM 1315 NH1 ARG B 41 12.385 -7.574 9.033 1.00 0.00 N ATOM 1316 NH2 ARG B 41 13.009 -8.431 6.997 1.00 0.00 N ATOM 0 H ARG B 41 9.410 -3.215 5.423 1.00 0.00 H new ATOM 0 HA ARG B 41 11.807 -1.599 6.056 1.00 0.00 H new ATOM 0 HB2 ARG B 41 11.646 -4.428 4.999 1.00 0.00 H new ATOM 0 HB3 ARG B 41 13.031 -3.610 5.697 1.00 0.00 H new ATOM 0 HG2 ARG B 41 11.183 -3.317 7.727 1.00 0.00 H new ATOM 0 HG3 ARG B 41 10.674 -4.850 7.048 1.00 0.00 H new ATOM 0 HD2 ARG B 41 13.498 -4.232 7.981 1.00 0.00 H new ATOM 0 HD3 ARG B 41 12.291 -5.063 8.942 1.00 0.00 H new ATOM 0 HE ARG B 41 13.494 -6.103 6.403 1.00 0.00 H new ATOM 0 HH11 ARG B 41 12.225 -6.772 9.643 1.00 0.00 H new ATOM 0 HH12 ARG B 41 12.228 -8.520 9.382 1.00 0.00 H new ATOM 0 HH21 ARG B 41 13.330 -8.290 6.039 1.00 0.00 H new ATOM 0 HH22 ARG B 41 12.851 -9.376 7.348 1.00 0.00 H new ATOM 1330 N HIS B 42 12.510 -1.148 3.665 1.00 0.00 N ATOM 1331 CA HIS B 42 12.768 -0.672 2.306 1.00 0.00 C ATOM 1332 C HIS B 42 12.954 -1.859 1.351 1.00 0.00 C ATOM 1333 O HIS B 42 13.561 -2.858 1.753 1.00 0.00 O ATOM 1334 CB HIS B 42 13.984 0.274 2.317 1.00 0.00 C ATOM 1335 CG HIS B 42 14.129 1.193 1.122 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.657 0.839 -0.123 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.852 2.532 1.123 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.707 1.986 -0.831 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.228 3.017 -0.114 1.00 0.00 N ATOM 0 H HIS B 42 13.190 -0.820 4.351 1.00 0.00 H new ATOM 0 HA HIS B 42 11.911 -0.106 1.940 1.00 0.00 H new ATOM 0 HB2 HIS B 42 13.932 0.888 3.216 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.887 -0.331 2.395 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.422 3.100 1.934 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.082 2.065 -1.841 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.155 3.985 -0.428 1.00 0.00 H new ATOM 1347 N PRO B 43 12.486 -1.774 0.095 1.00 0.00 N ATOM 1348 CA PRO B 43 12.608 -2.866 -0.864 1.00 0.00 C ATOM 1349 C PRO B 43 14.011 -3.151 -1.409 1.00 0.00 C ATOM 1350 O PRO B 43 14.250 -4.300 -1.782 1.00 0.00 O ATOM 1351 CB PRO B 43 11.685 -2.468 -2.010 1.00 0.00 C ATOM 1352 CG PRO B 43 11.691 -0.945 -1.989 1.00 0.00 C ATOM 1353 CD PRO B 43 11.737 -0.664 -0.492 1.00 0.00 C ATOM 0 HA PRO B 43 12.352 -3.796 -0.356 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.046 -2.854 -2.963 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.680 -2.864 -1.866 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.553 -0.531 -2.511 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.802 -0.524 -2.459 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.224 0.289 -0.287 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.732 -0.605 -0.074 1.00 0.00 H new