USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 Single : A 14 LYS NZ :NH3+ 154:sc= -0.195 (180deg=-1.03) USER MOD Single : A 16 SER OG : rot -170:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -6.22! C(o=-6.2!,f=-8.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00901 K(o=-0.009,f=-1.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.623 USER MOD Single : A 36 GLN : amide:sc= -0.484 K(o=-0.48,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ -154:sc= -0.724 (180deg=-1.86!) USER MOD Single : A 42 SER OG : rot -21:sc= 0.342 USER MOD Single : A 43 GLN : amide:sc= -0.022 K(o=-0.022,f=-1.8!) USER MOD Single : A 44 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.2!) USER MOD Single : A 45 THR OG1 : rot -75:sc= 0.375 USER MOD Single : A 46 HIS : no HD1:sc= -0.68 X(o=-0.68,f=-0.49) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00377 USER MOD Single : A 51 GLN : amide:sc= -0.385 K(o=-0.38,f=-1.2) USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.115 F(o=-2.3!,f=-0.11) USER MOD Single : A 58 ASN : amide:sc= -0.0266 K(o=-0.027,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.300 5.487 -1.999 1.00 0.00 N ATOM 175 CA LEU A 12 6.610 6.335 -0.991 1.00 0.00 C ATOM 176 C LEU A 12 7.465 6.400 0.286 1.00 0.00 C ATOM 177 O LEU A 12 8.242 5.505 0.552 1.00 0.00 O ATOM 178 CB LEU A 12 5.239 5.721 -0.664 1.00 0.00 C ATOM 179 CG LEU A 12 4.620 5.133 -1.934 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.197 4.660 -1.628 1.00 0.00 C ATOM 181 CD2 LEU A 12 4.576 6.207 -3.024 1.00 0.00 C ATOM 0 HA LEU A 12 6.471 7.341 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.349 4.943 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.580 6.481 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 12 5.221 4.291 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.751 4.240 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.226 3.898 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.598 5.505 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.135 5.789 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.973 7.048 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.588 6.550 -3.238 1.00 0.00 H new ATOM 193 N PRO A 13 7.318 7.436 1.084 1.00 0.00 N ATOM 194 CA PRO A 13 8.093 7.571 2.353 1.00 0.00 C ATOM 195 C PRO A 13 8.111 6.271 3.172 1.00 0.00 C ATOM 196 O PRO A 13 7.256 5.422 3.029 1.00 0.00 O ATOM 197 CB PRO A 13 7.340 8.673 3.114 1.00 0.00 C ATOM 198 CG PRO A 13 6.719 9.524 2.052 1.00 0.00 C ATOM 199 CD PRO A 13 6.429 8.600 0.864 1.00 0.00 C ATOM 0 HA PRO A 13 9.142 7.801 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.582 8.250 3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.018 9.254 3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.802 9.988 2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.391 10.331 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.381 8.301 0.838 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.644 9.092 -0.085 1.00 0.00 H new ATOM 207 N LYS A 14 9.091 6.115 4.021 1.00 0.00 N ATOM 208 CA LYS A 14 9.190 4.880 4.846 1.00 0.00 C ATOM 209 C LYS A 14 7.937 4.744 5.714 1.00 0.00 C ATOM 210 O LYS A 14 7.373 3.674 5.844 1.00 0.00 O ATOM 211 CB LYS A 14 10.426 4.984 5.744 1.00 0.00 C ATOM 212 CG LYS A 14 10.620 3.673 6.504 1.00 0.00 C ATOM 213 CD LYS A 14 11.891 3.758 7.353 1.00 0.00 C ATOM 214 CE LYS A 14 12.090 2.440 8.103 1.00 0.00 C ATOM 215 NZ LYS A 14 11.948 1.302 7.150 1.00 0.00 N ATOM 0 H LYS A 14 9.833 6.797 4.178 1.00 0.00 H new ATOM 0 HA LYS A 14 9.274 4.007 4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.308 5.201 5.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.309 5.809 6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.757 3.478 7.141 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.693 2.841 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.753 3.961 6.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.815 4.584 8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.076 2.419 8.568 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.357 2.351 8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.487 0.485 7.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.944 1.043 7.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.313 1.582 6.217 1.00 0.00 H new ATOM 229 N GLU A 15 7.499 5.819 6.305 1.00 0.00 N ATOM 230 CA GLU A 15 6.283 5.764 7.161 1.00 0.00 C ATOM 231 C GLU A 15 5.056 5.456 6.295 1.00 0.00 C ATOM 232 O GLU A 15 4.171 4.727 6.693 1.00 0.00 O ATOM 233 CB GLU A 15 6.106 7.118 7.855 1.00 0.00 C ATOM 234 CG GLU A 15 5.893 8.210 6.800 1.00 0.00 C ATOM 235 CD GLU A 15 5.888 9.582 7.472 1.00 0.00 C ATOM 236 OE1 GLU A 15 5.449 9.663 8.606 1.00 0.00 O ATOM 237 OE2 GLU A 15 6.322 10.528 6.838 1.00 0.00 O ATOM 0 H GLU A 15 7.934 6.739 6.231 1.00 0.00 H new ATOM 0 HA GLU A 15 6.391 4.979 7.910 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.254 7.082 8.534 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.984 7.347 8.458 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.683 8.164 6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.950 8.046 6.279 1.00 0.00 H new ATOM 244 N SER A 16 5.001 6.010 5.114 1.00 0.00 N ATOM 245 CA SER A 16 3.840 5.758 4.216 1.00 0.00 C ATOM 246 C SER A 16 3.779 4.275 3.844 1.00 0.00 C ATOM 247 O SER A 16 2.721 3.679 3.797 1.00 0.00 O ATOM 248 CB SER A 16 3.997 6.598 2.950 1.00 0.00 C ATOM 249 OG SER A 16 3.998 7.977 3.301 1.00 0.00 O ATOM 0 H SER A 16 5.715 6.630 4.731 1.00 0.00 H new ATOM 0 HA SER A 16 2.918 6.032 4.729 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.925 6.339 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.183 6.388 2.256 1.00 0.00 H new ATOM 0 HG SER A 16 3.939 8.521 2.488 1.00 0.00 H new ATOM 255 N VAL A 17 4.908 3.678 3.574 1.00 0.00 N ATOM 256 CA VAL A 17 4.929 2.239 3.201 1.00 0.00 C ATOM 257 C VAL A 17 4.440 1.395 4.380 1.00 0.00 C ATOM 258 O VAL A 17 3.675 0.470 4.216 1.00 0.00 O ATOM 259 CB VAL A 17 6.359 1.832 2.840 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.425 0.320 2.611 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.794 2.559 1.563 1.00 0.00 C ATOM 0 H VAL A 17 5.822 4.131 3.597 1.00 0.00 H new ATOM 0 HA VAL A 17 4.274 2.075 2.345 1.00 0.00 H new ATOM 0 HB VAL A 17 7.025 2.103 3.659 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.445 0.035 2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.121 -0.199 3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.756 0.046 1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.813 2.268 1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.124 2.291 0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.755 3.636 1.726 1.00 0.00 H new ATOM 271 N GLN A 18 4.888 1.704 5.566 1.00 0.00 N ATOM 272 CA GLN A 18 4.460 0.917 6.755 1.00 0.00 C ATOM 273 C GLN A 18 2.947 1.048 6.953 1.00 0.00 C ATOM 274 O GLN A 18 2.261 0.075 7.198 1.00 0.00 O ATOM 275 CB GLN A 18 5.181 1.453 7.993 1.00 0.00 C ATOM 276 CG GLN A 18 6.678 1.154 7.882 1.00 0.00 C ATOM 277 CD GLN A 18 7.412 1.764 9.078 1.00 0.00 C ATOM 278 OE1 GLN A 18 7.041 2.815 9.560 1.00 0.00 O ATOM 279 NE2 GLN A 18 8.445 1.144 9.579 1.00 0.00 N ATOM 0 H GLN A 18 5.533 2.469 5.762 1.00 0.00 H new ATOM 0 HA GLN A 18 4.709 -0.133 6.603 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.020 2.527 8.084 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.773 0.992 8.893 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.843 0.077 7.852 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.073 1.563 6.952 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.756 0.261 9.174 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.942 1.542 10.376 1.00 0.00 H new ATOM 288 N ILE A 19 2.421 2.239 6.854 1.00 0.00 N ATOM 289 CA ILE A 19 0.956 2.422 7.041 1.00 0.00 C ATOM 290 C ILE A 19 0.199 1.694 5.924 1.00 0.00 C ATOM 291 O ILE A 19 -0.762 0.992 6.169 1.00 0.00 O ATOM 292 CB ILE A 19 0.632 3.919 6.992 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.237 4.609 8.219 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.886 4.123 6.980 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.157 6.127 8.045 1.00 0.00 C ATOM 0 H ILE A 19 2.943 3.092 6.652 1.00 0.00 H new ATOM 0 HA ILE A 19 0.653 2.010 8.004 1.00 0.00 H new ATOM 0 HB ILE A 19 1.055 4.351 6.085 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.702 4.307 9.119 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.275 4.302 8.347 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.110 5.189 6.945 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.312 3.634 6.104 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.318 3.691 7.883 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.588 6.617 8.918 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.712 6.421 7.154 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.114 6.427 7.938 1.00 0.00 H new ATOM 307 N LEU A 20 0.633 1.852 4.704 1.00 0.00 N ATOM 308 CA LEU A 20 -0.047 1.168 3.572 1.00 0.00 C ATOM 309 C LEU A 20 0.153 -0.343 3.703 1.00 0.00 C ATOM 310 O LEU A 20 -0.747 -1.125 3.470 1.00 0.00 O ATOM 311 CB LEU A 20 0.557 1.655 2.251 1.00 0.00 C ATOM 312 CG LEU A 20 0.219 3.139 2.028 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.043 3.671 0.851 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.283 3.316 1.725 1.00 0.00 C ATOM 0 H LEU A 20 1.433 2.428 4.443 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.113 1.396 3.589 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.638 1.519 2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.171 1.058 1.424 1.00 0.00 H new ATOM 0 HG LEU A 20 0.458 3.695 2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.808 4.723 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.105 3.567 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.803 3.102 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.501 4.373 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.541 2.757 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.870 2.943 2.565 1.00 0.00 H new ATOM 326 N ARG A 21 1.335 -0.751 4.077 1.00 0.00 N ATOM 327 CA ARG A 21 1.620 -2.202 4.234 1.00 0.00 C ATOM 328 C ARG A 21 0.728 -2.765 5.338 1.00 0.00 C ATOM 329 O ARG A 21 0.217 -3.856 5.236 1.00 0.00 O ATOM 330 CB ARG A 21 3.091 -2.393 4.609 1.00 0.00 C ATOM 331 CG ARG A 21 3.419 -3.889 4.664 1.00 0.00 C ATOM 332 CD ARG A 21 4.889 -4.077 5.057 1.00 0.00 C ATOM 333 NE ARG A 21 5.761 -3.539 3.974 1.00 0.00 N ATOM 334 CZ ARG A 21 7.063 -3.570 4.099 1.00 0.00 C ATOM 335 NH1 ARG A 21 7.607 -4.092 5.163 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.818 -3.079 3.154 1.00 0.00 N ATOM 0 H ARG A 21 2.121 -0.134 4.282 1.00 0.00 H new ATOM 0 HA ARG A 21 1.419 -2.725 3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.730 -1.897 3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.293 -1.931 5.575 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.772 -4.388 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.229 -4.350 3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.095 -3.562 5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.102 -5.134 5.220 1.00 0.00 H new ATOM 0 HE ARG A 21 5.341 -3.145 3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.017 -4.478 5.900 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.622 -4.115 5.258 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.393 -2.672 2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.833 -3.102 3.249 1.00 0.00 H new ATOM 350 N ASP A 22 0.543 -2.026 6.398 1.00 0.00 N ATOM 351 CA ASP A 22 -0.313 -2.515 7.512 1.00 0.00 C ATOM 352 C ASP A 22 -1.722 -2.809 6.993 1.00 0.00 C ATOM 353 O ASP A 22 -2.275 -3.862 7.242 1.00 0.00 O ATOM 354 CB ASP A 22 -0.394 -1.435 8.588 1.00 0.00 C ATOM 355 CG ASP A 22 -1.283 -1.917 9.733 1.00 0.00 C ATOM 356 OD1 ASP A 22 -1.862 -2.985 9.600 1.00 0.00 O ATOM 357 OD2 ASP A 22 -1.378 -1.209 10.719 1.00 0.00 O ATOM 0 H ASP A 22 0.950 -1.102 6.539 1.00 0.00 H new ATOM 0 HA ASP A 22 0.118 -3.427 7.926 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.604 -1.204 8.961 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.797 -0.515 8.164 1.00 0.00 H new ATOM 362 N TRP A 23 -2.306 -1.890 6.274 1.00 0.00 N ATOM 363 CA TRP A 23 -3.676 -2.123 5.745 1.00 0.00 C ATOM 364 C TRP A 23 -3.648 -3.312 4.787 1.00 0.00 C ATOM 365 O TRP A 23 -4.475 -4.201 4.856 1.00 0.00 O ATOM 366 CB TRP A 23 -4.150 -0.880 4.996 1.00 0.00 C ATOM 367 CG TRP A 23 -5.611 -1.005 4.713 1.00 0.00 C ATOM 368 CD1 TRP A 23 -6.147 -1.348 3.521 1.00 0.00 C ATOM 369 CD2 TRP A 23 -6.727 -0.801 5.623 1.00 0.00 C ATOM 370 NE1 TRP A 23 -7.523 -1.371 3.641 1.00 0.00 N ATOM 371 CE2 TRP A 23 -7.930 -1.040 4.919 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.813 -0.436 6.978 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -9.175 -0.921 5.538 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -8.062 -0.313 7.604 1.00 0.00 C ATOM 375 CH2 TRP A 23 -9.242 -0.558 6.886 1.00 0.00 C ATOM 0 H TRP A 23 -1.893 -0.990 6.031 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.357 -2.331 6.570 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.958 0.013 5.591 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.595 -0.768 4.064 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.591 -1.568 2.622 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.160 -1.604 2.879 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.911 -0.249 7.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -10.080 -1.108 4.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.116 -0.028 8.644 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -10.201 -0.466 7.374 1.00 0.00 H new ATOM 386 N LEU A 24 -2.692 -3.340 3.903 1.00 0.00 N ATOM 387 CA LEU A 24 -2.588 -4.473 2.946 1.00 0.00 C ATOM 388 C LEU A 24 -2.351 -5.762 3.728 1.00 0.00 C ATOM 389 O LEU A 24 -2.892 -6.803 3.415 1.00 0.00 O ATOM 390 CB LEU A 24 -1.408 -4.221 1.998 1.00 0.00 C ATOM 391 CG LEU A 24 -1.190 -5.435 1.081 1.00 0.00 C ATOM 392 CD1 LEU A 24 -2.470 -5.740 0.296 1.00 0.00 C ATOM 393 CD2 LEU A 24 -0.050 -5.128 0.106 1.00 0.00 C ATOM 0 H LEU A 24 -1.974 -2.622 3.802 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.507 -4.561 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.600 -3.332 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.504 -4.026 2.575 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.934 -6.304 1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.304 -6.602 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.280 -5.959 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.738 -4.876 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.110 -5.985 -0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.310 -4.257 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.862 -4.923 0.666 1.00 0.00 H new ATOM 405 N TYR A 25 -1.527 -5.694 4.729 1.00 0.00 N ATOM 406 CA TYR A 25 -1.213 -6.898 5.536 1.00 0.00 C ATOM 407 C TYR A 25 -2.489 -7.451 6.173 1.00 0.00 C ATOM 408 O TYR A 25 -2.753 -8.636 6.127 1.00 0.00 O ATOM 409 CB TYR A 25 -0.232 -6.504 6.638 1.00 0.00 C ATOM 410 CG TYR A 25 0.171 -7.728 7.417 1.00 0.00 C ATOM 411 CD1 TYR A 25 -0.610 -8.166 8.493 1.00 0.00 C ATOM 412 CD2 TYR A 25 1.329 -8.429 7.062 1.00 0.00 C ATOM 413 CE1 TYR A 25 -0.230 -9.304 9.214 1.00 0.00 C ATOM 414 CE2 TYR A 25 1.708 -9.565 7.781 1.00 0.00 C ATOM 415 CZ TYR A 25 0.929 -10.005 8.856 1.00 0.00 C ATOM 416 OH TYR A 25 1.303 -11.127 9.561 1.00 0.00 O ATOM 0 H TYR A 25 -1.051 -4.843 5.027 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.777 -7.663 4.894 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.649 -6.031 6.203 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.691 -5.772 7.303 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.505 -7.626 8.767 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.930 -8.091 6.231 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.830 -9.642 10.046 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.603 -10.104 7.507 1.00 0.00 H new ATOM 0 HH TYR A 25 2.129 -11.492 9.181 1.00 0.00 H new ATOM 426 N GLU A 26 -3.276 -6.603 6.771 1.00 0.00 N ATOM 427 CA GLU A 26 -4.528 -7.069 7.421 1.00 0.00 C ATOM 428 C GLU A 26 -5.515 -7.574 6.362 1.00 0.00 C ATOM 429 O GLU A 26 -6.418 -8.330 6.656 1.00 0.00 O ATOM 430 CB GLU A 26 -5.162 -5.902 8.183 1.00 0.00 C ATOM 431 CG GLU A 26 -4.241 -5.459 9.326 1.00 0.00 C ATOM 432 CD GLU A 26 -4.131 -6.576 10.364 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.998 -7.434 10.376 1.00 0.00 O ATOM 434 OE2 GLU A 26 -3.184 -6.551 11.134 1.00 0.00 O ATOM 0 H GLU A 26 -3.103 -5.600 6.837 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.294 -7.882 8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.340 -5.068 7.504 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.131 -6.201 8.581 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.253 -5.214 8.935 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.633 -4.555 9.791 1.00 0.00 H new ATOM 441 N HIS A 27 -5.360 -7.149 5.133 1.00 0.00 N ATOM 442 CA HIS A 27 -6.301 -7.592 4.061 1.00 0.00 C ATOM 443 C HIS A 27 -5.805 -8.894 3.418 1.00 0.00 C ATOM 444 O HIS A 27 -6.206 -9.977 3.794 1.00 0.00 O ATOM 445 CB HIS A 27 -6.378 -6.496 2.989 1.00 0.00 C ATOM 446 CG HIS A 27 -7.257 -5.375 3.471 1.00 0.00 C ATOM 447 ND1 HIS A 27 -7.280 -4.965 4.795 1.00 0.00 N ATOM 448 CD2 HIS A 27 -8.155 -4.569 2.815 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.165 -3.958 4.893 1.00 0.00 C ATOM 450 NE2 HIS A 27 -8.727 -3.676 3.715 1.00 0.00 N ATOM 0 H HIS A 27 -4.622 -6.515 4.827 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.285 -7.769 4.496 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.379 -6.119 2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.775 -6.909 2.061 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.382 -4.621 1.760 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.394 -3.440 5.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.426 -2.960 3.518 1.00 0.00 H new ATOM 458 N ARG A 28 -4.948 -8.784 2.441 1.00 0.00 N ATOM 459 CA ARG A 28 -4.420 -9.992 1.740 1.00 0.00 C ATOM 460 C ARG A 28 -5.563 -10.956 1.399 1.00 0.00 C ATOM 461 O ARG A 28 -6.722 -10.652 1.586 1.00 0.00 O ATOM 462 CB ARG A 28 -3.404 -10.723 2.619 1.00 0.00 C ATOM 463 CG ARG A 28 -2.190 -9.823 2.881 1.00 0.00 C ATOM 464 CD ARG A 28 -1.005 -10.687 3.329 1.00 0.00 C ATOM 465 NE ARG A 28 -1.394 -11.515 4.511 1.00 0.00 N ATOM 466 CZ ARG A 28 -1.197 -11.084 5.730 1.00 0.00 C ATOM 467 NH1 ARG A 28 -0.663 -9.913 5.940 1.00 0.00 N ATOM 468 NH2 ARG A 28 -1.531 -11.835 6.744 1.00 0.00 N ATOM 0 H ARG A 28 -4.585 -7.897 2.093 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.935 -9.660 0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.867 -11.007 3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.085 -11.644 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.931 -9.271 1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.428 -9.086 3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.686 -11.333 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.157 -10.052 3.583 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.820 -12.430 4.365 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.395 -9.325 5.150 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.513 -9.585 6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.944 -12.754 6.584 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.379 -11.503 7.696 1.00 0.00 H new ATOM 482 N TYR A 29 -5.222 -12.117 0.894 1.00 0.00 N ATOM 483 CA TYR A 29 -6.246 -13.135 0.522 1.00 0.00 C ATOM 484 C TYR A 29 -7.332 -12.500 -0.347 1.00 0.00 C ATOM 485 O TYR A 29 -7.309 -12.595 -1.559 1.00 0.00 O ATOM 486 CB TYR A 29 -6.889 -13.707 1.787 1.00 0.00 C ATOM 487 CG TYR A 29 -5.839 -14.395 2.625 1.00 0.00 C ATOM 488 CD1 TYR A 29 -5.425 -15.694 2.300 1.00 0.00 C ATOM 489 CD2 TYR A 29 -5.282 -13.739 3.729 1.00 0.00 C ATOM 490 CE1 TYR A 29 -4.454 -16.335 3.080 1.00 0.00 C ATOM 491 CE2 TYR A 29 -4.312 -14.379 4.507 1.00 0.00 C ATOM 492 CZ TYR A 29 -3.898 -15.678 4.183 1.00 0.00 C ATOM 493 OH TYR A 29 -2.943 -16.309 4.953 1.00 0.00 O ATOM 0 H TYR A 29 -4.258 -12.404 0.722 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.757 -13.933 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -7.360 -12.908 2.360 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -7.675 -14.413 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.855 -16.201 1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.601 -12.738 3.980 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.135 -17.336 2.830 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.882 -13.872 5.358 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.661 -15.713 5.678 1.00 0.00 H new ATOM 503 N ASN A 30 -8.281 -11.859 0.268 1.00 0.00 N ATOM 504 CA ASN A 30 -9.384 -11.216 -0.498 1.00 0.00 C ATOM 505 C ASN A 30 -8.840 -10.027 -1.290 1.00 0.00 C ATOM 506 O ASN A 30 -8.816 -10.038 -2.504 1.00 0.00 O ATOM 507 CB ASN A 30 -10.444 -10.720 0.482 1.00 0.00 C ATOM 508 CG ASN A 30 -11.109 -11.913 1.171 1.00 0.00 C ATOM 509 OD1 ASN A 30 -11.171 -12.992 0.615 1.00 0.00 O ATOM 510 ND2 ASN A 30 -11.607 -11.765 2.367 1.00 0.00 N ATOM 0 H ASN A 30 -8.342 -11.751 1.280 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.818 -11.940 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.988 -10.066 1.226 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.193 -10.129 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.049 -12.555 2.837 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.554 -10.859 2.833 1.00 0.00 H new ATOM 517 N ALA A 31 -8.410 -9.000 -0.600 1.00 0.00 N ATOM 518 CA ALA A 31 -7.866 -7.790 -1.282 1.00 0.00 C ATOM 519 C ALA A 31 -8.902 -7.217 -2.251 1.00 0.00 C ATOM 520 O ALA A 31 -9.284 -7.845 -3.219 1.00 0.00 O ATOM 521 CB ALA A 31 -6.584 -8.147 -2.042 1.00 0.00 C ATOM 0 H ALA A 31 -8.414 -8.950 0.419 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.635 -7.038 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.194 -7.257 -2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.840 -8.528 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.804 -8.910 -2.789 1.00 0.00 H new ATOM 527 N TYR A 32 -9.359 -6.016 -1.994 1.00 0.00 N ATOM 528 CA TYR A 32 -10.367 -5.379 -2.889 1.00 0.00 C ATOM 529 C TYR A 32 -10.229 -3.855 -2.800 1.00 0.00 C ATOM 530 O TYR A 32 -11.114 -3.172 -2.325 1.00 0.00 O ATOM 531 CB TYR A 32 -11.775 -5.794 -2.447 1.00 0.00 C ATOM 532 CG TYR A 32 -11.900 -5.658 -0.945 1.00 0.00 C ATOM 533 CD1 TYR A 32 -11.358 -6.639 -0.105 1.00 0.00 C ATOM 534 CD2 TYR A 32 -12.565 -4.554 -0.392 1.00 0.00 C ATOM 535 CE1 TYR A 32 -11.479 -6.516 1.285 1.00 0.00 C ATOM 536 CE2 TYR A 32 -12.684 -4.432 0.997 1.00 0.00 C ATOM 537 CZ TYR A 32 -12.141 -5.413 1.836 1.00 0.00 C ATOM 538 OH TYR A 32 -12.261 -5.292 3.205 1.00 0.00 O ATOM 0 H TYR A 32 -9.073 -5.448 -1.196 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.202 -5.701 -3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -12.520 -5.171 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -11.972 -6.824 -2.746 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.847 -7.490 -0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -12.985 -3.798 -1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -11.061 -7.273 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -13.195 -3.581 1.422 1.00 0.00 H new ATOM 0 HH TYR A 32 -12.747 -4.468 3.419 1.00 0.00 H new ATOM 548 N PRO A 33 -9.119 -3.327 -3.257 1.00 0.00 N ATOM 549 CA PRO A 33 -8.855 -1.858 -3.228 1.00 0.00 C ATOM 550 C PRO A 33 -10.072 -1.052 -3.699 1.00 0.00 C ATOM 551 O PRO A 33 -10.183 -0.687 -4.851 1.00 0.00 O ATOM 552 CB PRO A 33 -7.670 -1.694 -4.188 1.00 0.00 C ATOM 553 CG PRO A 33 -6.933 -2.995 -4.106 1.00 0.00 C ATOM 554 CD PRO A 33 -7.996 -4.073 -3.849 1.00 0.00 C ATOM 0 HA PRO A 33 -8.647 -1.487 -2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.008 -1.494 -5.205 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.034 -0.859 -3.893 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.391 -3.195 -5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.196 -2.975 -3.303 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.290 -4.572 -4.772 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.628 -4.844 -3.173 1.00 0.00 H new ATOM 562 N SER A 34 -10.991 -0.789 -2.810 1.00 0.00 N ATOM 563 CA SER A 34 -12.212 -0.026 -3.192 1.00 0.00 C ATOM 564 C SER A 34 -11.921 1.478 -3.214 1.00 0.00 C ATOM 565 O SER A 34 -10.891 1.929 -2.754 1.00 0.00 O ATOM 566 CB SER A 34 -13.319 -0.316 -2.179 1.00 0.00 C ATOM 567 OG SER A 34 -13.149 0.526 -1.045 1.00 0.00 O ATOM 0 H SER A 34 -10.948 -1.072 -1.831 1.00 0.00 H new ATOM 0 HA SER A 34 -12.526 -0.334 -4.189 1.00 0.00 H new ATOM 0 HB2 SER A 34 -14.296 -0.144 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.287 -1.363 -1.877 1.00 0.00 H new ATOM 0 HG SER A 34 -13.858 0.344 -0.393 1.00 0.00 H new ATOM 573 N GLU A 35 -12.831 2.252 -3.744 1.00 0.00 N ATOM 574 CA GLU A 35 -12.632 3.726 -3.800 1.00 0.00 C ATOM 575 C GLU A 35 -12.544 4.278 -2.376 1.00 0.00 C ATOM 576 O GLU A 35 -11.711 5.108 -2.070 1.00 0.00 O ATOM 577 CB GLU A 35 -13.831 4.361 -4.509 1.00 0.00 C ATOM 578 CG GLU A 35 -13.867 3.914 -5.973 1.00 0.00 C ATOM 579 CD GLU A 35 -12.655 4.482 -6.715 1.00 0.00 C ATOM 580 OE1 GLU A 35 -12.459 5.684 -6.650 1.00 0.00 O ATOM 581 OE2 GLU A 35 -11.949 3.706 -7.338 1.00 0.00 O ATOM 0 H GLU A 35 -13.710 1.921 -4.143 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.713 3.955 -4.340 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.755 4.072 -4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.764 5.448 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.864 2.826 -6.031 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.788 4.256 -6.445 1.00 0.00 H new ATOM 588 N GLN A 36 -13.400 3.821 -1.505 1.00 0.00 N ATOM 589 CA GLN A 36 -13.375 4.309 -0.099 1.00 0.00 C ATOM 590 C GLN A 36 -12.077 3.859 0.574 1.00 0.00 C ATOM 591 O GLN A 36 -11.472 4.594 1.328 1.00 0.00 O ATOM 592 CB GLN A 36 -14.575 3.726 0.652 1.00 0.00 C ATOM 593 CG GLN A 36 -14.635 4.282 2.080 1.00 0.00 C ATOM 594 CD GLN A 36 -14.880 5.793 2.043 1.00 0.00 C ATOM 595 OE1 GLN A 36 -13.960 6.567 1.865 1.00 0.00 O ATOM 596 NE2 GLN A 36 -16.093 6.247 2.206 1.00 0.00 N ATOM 0 H GLN A 36 -14.119 3.127 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.427 5.398 -0.084 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.496 3.968 0.122 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.500 2.639 0.681 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.432 3.790 2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.702 4.069 2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -16.865 5.597 2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -16.269 7.251 2.184 1.00 0.00 H new ATOM 605 N GLU A 37 -11.646 2.654 0.310 1.00 0.00 N ATOM 606 CA GLU A 37 -10.392 2.160 0.936 1.00 0.00 C ATOM 607 C GLU A 37 -9.205 2.976 0.421 1.00 0.00 C ATOM 608 O GLU A 37 -8.361 3.408 1.180 1.00 0.00 O ATOM 609 CB GLU A 37 -10.191 0.685 0.573 1.00 0.00 C ATOM 610 CG GLU A 37 -8.954 0.142 1.295 1.00 0.00 C ATOM 611 CD GLU A 37 -8.770 -1.338 0.955 1.00 0.00 C ATOM 612 OE1 GLU A 37 -9.708 -1.932 0.452 1.00 0.00 O ATOM 613 OE2 GLU A 37 -7.689 -1.850 1.200 1.00 0.00 O ATOM 0 H GLU A 37 -12.110 1.993 -0.313 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.461 2.265 2.019 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.072 0.108 0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.071 0.578 -0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.070 0.706 0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.065 0.267 2.372 1.00 0.00 H new ATOM 620 N LYS A 38 -9.138 3.191 -0.865 1.00 0.00 N ATOM 621 CA LYS A 38 -8.013 3.980 -1.434 1.00 0.00 C ATOM 622 C LYS A 38 -8.093 5.422 -0.932 1.00 0.00 C ATOM 623 O LYS A 38 -7.099 6.021 -0.572 1.00 0.00 O ATOM 624 CB LYS A 38 -8.108 3.970 -2.958 1.00 0.00 C ATOM 625 CG LYS A 38 -6.884 4.672 -3.549 1.00 0.00 C ATOM 626 CD LYS A 38 -6.895 4.532 -5.074 1.00 0.00 C ATOM 627 CE LYS A 38 -8.115 5.253 -5.660 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.865 5.557 -7.097 1.00 0.00 N ATOM 0 H LYS A 38 -9.817 2.852 -1.546 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.066 3.539 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.164 2.944 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.020 4.473 -3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.888 5.726 -3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.971 4.238 -3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.980 4.951 -5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.918 3.478 -5.350 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.004 4.630 -5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.306 6.174 -5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.430 6.383 -7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.856 5.764 -7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.134 4.737 -7.677 1.00 0.00 H new ATOM 642 N ALA A 39 -9.270 5.982 -0.914 1.00 0.00 N ATOM 643 CA ALA A 39 -9.423 7.384 -0.446 1.00 0.00 C ATOM 644 C ALA A 39 -9.002 7.478 1.020 1.00 0.00 C ATOM 645 O ALA A 39 -8.336 8.409 1.426 1.00 0.00 O ATOM 646 CB ALA A 39 -10.887 7.800 -0.581 1.00 0.00 C ATOM 0 H ALA A 39 -10.135 5.526 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.796 8.043 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.006 8.828 -0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.191 7.727 -1.625 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.510 7.142 0.025 1.00 0.00 H new ATOM 652 N LEU A 40 -9.385 6.521 1.814 1.00 0.00 N ATOM 653 CA LEU A 40 -9.007 6.549 3.250 1.00 0.00 C ATOM 654 C LEU A 40 -7.489 6.448 3.392 1.00 0.00 C ATOM 655 O LEU A 40 -6.879 7.168 4.157 1.00 0.00 O ATOM 656 CB LEU A 40 -9.673 5.367 3.965 1.00 0.00 C ATOM 657 CG LEU A 40 -9.194 5.288 5.443 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.374 4.964 6.366 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.129 4.188 5.596 1.00 0.00 C ATOM 0 H LEU A 40 -9.946 5.718 1.529 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.341 7.486 3.696 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.757 5.478 3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.432 4.438 3.448 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.769 6.253 5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.025 4.912 7.397 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.130 5.744 6.278 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.807 4.005 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.801 4.141 6.634 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.554 3.227 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.277 4.415 4.956 1.00 0.00 H new ATOM 671 N LEU A 41 -6.877 5.556 2.663 1.00 0.00 N ATOM 672 CA LEU A 41 -5.401 5.398 2.754 1.00 0.00 C ATOM 673 C LEU A 41 -4.717 6.662 2.228 1.00 0.00 C ATOM 674 O LEU A 41 -3.740 7.126 2.781 1.00 0.00 O ATOM 675 CB LEU A 41 -4.972 4.190 1.916 1.00 0.00 C ATOM 676 CG LEU A 41 -5.508 2.897 2.552 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.251 1.725 1.598 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.818 2.629 3.906 1.00 0.00 C ATOM 0 H LEU A 41 -7.339 4.928 2.006 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.111 5.242 3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.350 4.289 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.885 4.150 1.850 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.578 3.005 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.629 0.804 2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.761 1.907 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.180 1.629 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.212 1.710 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.744 2.527 3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.011 3.461 4.584 1.00 0.00 H new ATOM 690 N SER A 42 -5.225 7.219 1.165 1.00 0.00 N ATOM 691 CA SER A 42 -4.609 8.445 0.597 1.00 0.00 C ATOM 692 C SER A 42 -4.682 9.577 1.624 1.00 0.00 C ATOM 693 O SER A 42 -3.785 10.387 1.730 1.00 0.00 O ATOM 694 CB SER A 42 -5.371 8.851 -0.662 1.00 0.00 C ATOM 695 OG SER A 42 -6.731 9.085 -0.326 1.00 0.00 O ATOM 0 H SER A 42 -6.044 6.875 0.664 1.00 0.00 H new ATOM 0 HA SER A 42 -3.566 8.250 0.349 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.931 9.749 -1.095 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.299 8.066 -1.415 1.00 0.00 H new ATOM 0 HG SER A 42 -6.944 8.628 0.515 1.00 0.00 H new ATOM 701 N GLN A 43 -5.744 9.642 2.378 1.00 0.00 N ATOM 702 CA GLN A 43 -5.872 10.721 3.394 1.00 0.00 C ATOM 703 C GLN A 43 -4.817 10.527 4.486 1.00 0.00 C ATOM 704 O GLN A 43 -4.196 11.469 4.937 1.00 0.00 O ATOM 705 CB GLN A 43 -7.266 10.660 4.020 1.00 0.00 C ATOM 706 CG GLN A 43 -7.433 11.818 5.004 1.00 0.00 C ATOM 707 CD GLN A 43 -8.884 11.877 5.483 1.00 0.00 C ATOM 708 OE1 GLN A 43 -9.762 11.300 4.871 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.173 12.554 6.559 1.00 0.00 N ATOM 0 H GLN A 43 -6.529 8.993 2.333 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.724 11.690 2.916 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.028 10.716 3.243 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.404 9.709 4.534 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.764 11.686 5.854 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.159 12.758 4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.435 13.037 7.071 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.137 12.600 6.889 1.00 0.00 H new ATOM 718 N GLN A 44 -4.617 9.311 4.914 1.00 0.00 N ATOM 719 CA GLN A 44 -3.610 9.041 5.977 1.00 0.00 C ATOM 720 C GLN A 44 -2.202 9.311 5.440 1.00 0.00 C ATOM 721 O GLN A 44 -1.353 9.837 6.134 1.00 0.00 O ATOM 722 CB GLN A 44 -3.726 7.581 6.418 1.00 0.00 C ATOM 723 CG GLN A 44 -5.049 7.378 7.161 1.00 0.00 C ATOM 724 CD GLN A 44 -5.191 5.911 7.569 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.301 5.117 7.344 1.00 0.00 O ATOM 726 NE2 GLN A 44 -6.282 5.516 8.167 1.00 0.00 N ATOM 0 H GLN A 44 -5.112 8.488 4.570 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.794 9.696 6.829 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.679 6.923 5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.889 7.317 7.064 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.083 8.016 8.044 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.884 7.671 6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.030 6.183 8.356 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.386 4.540 8.445 1.00 0.00 H new ATOM 735 N THR A 45 -1.948 8.954 4.209 1.00 0.00 N ATOM 736 CA THR A 45 -0.597 9.183 3.616 1.00 0.00 C ATOM 737 C THR A 45 -0.604 10.511 2.851 1.00 0.00 C ATOM 738 O THR A 45 0.411 10.957 2.355 1.00 0.00 O ATOM 739 CB THR A 45 -0.276 8.034 2.655 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.150 8.096 1.538 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.462 6.696 3.379 1.00 0.00 C ATOM 0 H THR A 45 -2.622 8.511 3.585 1.00 0.00 H new ATOM 0 HA THR A 45 0.157 9.223 4.402 1.00 0.00 H new ATOM 0 HB THR A 45 0.756 8.120 2.314 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.041 7.785 1.802 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.234 5.878 2.696 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.209 6.650 4.237 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.494 6.607 3.720 1.00 0.00 H new ATOM 749 N HIS A 46 -1.745 11.142 2.764 1.00 0.00 N ATOM 750 CA HIS A 46 -1.854 12.450 2.047 1.00 0.00 C ATOM 751 C HIS A 46 -1.380 12.316 0.593 1.00 0.00 C ATOM 752 O HIS A 46 -1.390 13.276 -0.150 1.00 0.00 O ATOM 753 CB HIS A 46 -1.013 13.513 2.769 1.00 0.00 C ATOM 754 CG HIS A 46 -1.171 14.836 2.066 1.00 0.00 C ATOM 755 ND1 HIS A 46 -2.350 15.565 2.117 1.00 0.00 N ATOM 756 CD2 HIS A 46 -0.310 15.570 1.289 1.00 0.00 C ATOM 757 CE1 HIS A 46 -2.167 16.682 1.388 1.00 0.00 C ATOM 758 NE2 HIS A 46 -0.940 16.734 0.860 1.00 0.00 N ATOM 0 H HIS A 46 -2.620 10.803 3.165 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.901 12.754 2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.331 13.600 3.808 1.00 0.00 H new ATOM 0 HB3 HIS A 46 0.036 13.217 2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.704 15.287 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -2.920 17.443 1.247 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.550 17.469 0.270 1.00 0.00 H new ATOM 766 N LEU A 47 -0.976 11.145 0.171 1.00 0.00 N ATOM 767 CA LEU A 47 -0.516 10.988 -1.242 1.00 0.00 C ATOM 768 C LEU A 47 -1.728 10.924 -2.182 1.00 0.00 C ATOM 769 O LEU A 47 -2.832 10.629 -1.771 1.00 0.00 O ATOM 770 CB LEU A 47 0.322 9.711 -1.380 1.00 0.00 C ATOM 771 CG LEU A 47 1.671 9.886 -0.656 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.373 8.526 -0.563 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.574 10.879 -1.419 1.00 0.00 C ATOM 0 H LEU A 47 -0.945 10.298 0.738 1.00 0.00 H new ATOM 0 HA LEU A 47 0.099 11.846 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.219 8.864 -0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.491 9.489 -2.434 1.00 0.00 H new ATOM 0 HG LEU A 47 1.486 10.281 0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.328 8.644 -0.052 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.746 7.830 -0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.544 8.136 -1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.521 10.989 -0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.760 10.503 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.079 11.848 -1.480 1.00 0.00 H new ATOM 785 N SER A 48 -1.525 11.229 -3.439 1.00 0.00 N ATOM 786 CA SER A 48 -2.653 11.229 -4.421 1.00 0.00 C ATOM 787 C SER A 48 -3.172 9.805 -4.668 1.00 0.00 C ATOM 788 O SER A 48 -2.483 8.831 -4.442 1.00 0.00 O ATOM 789 CB SER A 48 -2.159 11.824 -5.740 1.00 0.00 C ATOM 790 OG SER A 48 -3.168 11.676 -6.731 1.00 0.00 O ATOM 0 H SER A 48 -0.617 11.480 -3.831 1.00 0.00 H new ATOM 0 HA SER A 48 -3.471 11.824 -4.015 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.915 12.878 -5.608 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.245 11.323 -6.058 1.00 0.00 H new ATOM 0 HG SER A 48 -2.854 12.058 -7.577 1.00 0.00 H new ATOM 796 N THR A 49 -4.389 9.691 -5.144 1.00 0.00 N ATOM 797 CA THR A 49 -4.978 8.350 -5.424 1.00 0.00 C ATOM 798 C THR A 49 -4.206 7.673 -6.557 1.00 0.00 C ATOM 799 O THR A 49 -4.019 6.472 -6.564 1.00 0.00 O ATOM 800 CB THR A 49 -6.441 8.523 -5.841 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.529 9.539 -6.831 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.281 8.915 -4.624 1.00 0.00 C ATOM 0 H THR A 49 -5.002 10.479 -5.351 1.00 0.00 H new ATOM 0 HA THR A 49 -4.918 7.732 -4.528 1.00 0.00 H new ATOM 0 HB THR A 49 -6.818 7.584 -6.247 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.464 9.652 -7.102 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.322 9.037 -4.924 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.211 8.134 -3.867 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.909 9.853 -4.212 1.00 0.00 H new ATOM 810 N LEU A 50 -3.757 8.433 -7.515 1.00 0.00 N ATOM 811 CA LEU A 50 -2.997 7.837 -8.645 1.00 0.00 C ATOM 812 C LEU A 50 -1.704 7.207 -8.110 1.00 0.00 C ATOM 813 O LEU A 50 -1.316 6.129 -8.513 1.00 0.00 O ATOM 814 CB LEU A 50 -2.660 8.941 -9.658 1.00 0.00 C ATOM 815 CG LEU A 50 -3.862 9.197 -10.575 1.00 0.00 C ATOM 816 CD1 LEU A 50 -5.042 9.713 -9.749 1.00 0.00 C ATOM 817 CD2 LEU A 50 -3.484 10.243 -11.625 1.00 0.00 C ATOM 0 H LEU A 50 -3.884 9.444 -7.563 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.595 7.067 -9.133 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.391 9.858 -9.133 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.795 8.648 -10.253 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.145 8.266 -11.067 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.894 9.894 -10.405 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.313 8.971 -8.998 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.761 10.643 -9.255 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.337 10.427 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.200 11.171 -11.128 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.645 9.877 -12.217 1.00 0.00 H new ATOM 829 N GLN A 51 -1.036 7.875 -7.207 1.00 0.00 N ATOM 830 CA GLN A 51 0.229 7.323 -6.646 1.00 0.00 C ATOM 831 C GLN A 51 -0.069 6.073 -5.809 1.00 0.00 C ATOM 832 O GLN A 51 0.590 5.060 -5.936 1.00 0.00 O ATOM 833 CB GLN A 51 0.886 8.383 -5.761 1.00 0.00 C ATOM 834 CG GLN A 51 1.367 9.553 -6.625 1.00 0.00 C ATOM 835 CD GLN A 51 2.582 9.121 -7.445 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.442 8.525 -8.494 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.779 9.398 -7.006 1.00 0.00 N ATOM 0 H GLN A 51 -1.314 8.782 -6.833 1.00 0.00 H new ATOM 0 HA GLN A 51 0.899 7.052 -7.462 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.176 8.738 -5.014 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.727 7.948 -5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.567 9.881 -7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.626 10.402 -5.993 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.896 9.899 -6.125 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.598 9.114 -7.544 1.00 0.00 H new ATOM 846 N VAL A 52 -1.056 6.137 -4.954 1.00 0.00 N ATOM 847 CA VAL A 52 -1.397 4.956 -4.112 1.00 0.00 C ATOM 848 C VAL A 52 -1.912 3.828 -5.011 1.00 0.00 C ATOM 849 O VAL A 52 -1.566 2.677 -4.838 1.00 0.00 O ATOM 850 CB VAL A 52 -2.476 5.347 -3.096 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.942 4.108 -2.332 1.00 0.00 C ATOM 852 CG2 VAL A 52 -1.897 6.359 -2.105 1.00 0.00 C ATOM 0 H VAL A 52 -1.641 6.959 -4.803 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.510 4.616 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.322 5.787 -3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.709 4.392 -1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.354 3.382 -3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.096 3.665 -1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.663 6.639 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.050 5.914 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.565 7.247 -2.644 1.00 0.00 H new ATOM 862 N CYS A 53 -2.743 4.156 -5.961 1.00 0.00 N ATOM 863 CA CYS A 53 -3.299 3.118 -6.873 1.00 0.00 C ATOM 864 C CYS A 53 -2.162 2.347 -7.556 1.00 0.00 C ATOM 865 O CYS A 53 -2.063 1.139 -7.437 1.00 0.00 O ATOM 866 CB CYS A 53 -4.147 3.806 -7.944 1.00 0.00 C ATOM 867 SG CYS A 53 -4.894 2.561 -9.023 1.00 0.00 S ATOM 0 H CYS A 53 -3.063 5.107 -6.146 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.906 2.420 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.925 4.408 -7.474 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.528 4.485 -8.530 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.615 3.150 -9.930 1.00 0.00 H new ATOM 873 N ASN A 54 -1.310 3.031 -8.273 1.00 0.00 N ATOM 874 CA ASN A 54 -0.193 2.336 -8.973 1.00 0.00 C ATOM 875 C ASN A 54 0.705 1.650 -7.942 1.00 0.00 C ATOM 876 O ASN A 54 1.160 0.542 -8.140 1.00 0.00 O ATOM 877 CB ASN A 54 0.634 3.362 -9.752 1.00 0.00 C ATOM 878 CG ASN A 54 -0.203 3.951 -10.892 1.00 0.00 C ATOM 879 OD1 ASN A 54 -1.472 3.658 -10.980 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.305 4.696 -11.706 1.00 0.00 N flip ATOM 0 H ASN A 54 -1.340 4.042 -8.404 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.601 1.593 -9.658 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.965 4.157 -9.084 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.530 2.890 -10.154 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.296 4.926 -11.638 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.260 5.092 -12.457 1.00 0.00 H new ATOM 887 N TRP A 55 0.961 2.303 -6.843 1.00 0.00 N ATOM 888 CA TRP A 55 1.823 1.698 -5.792 1.00 0.00 C ATOM 889 C TRP A 55 1.196 0.388 -5.312 1.00 0.00 C ATOM 890 O TRP A 55 1.881 -0.573 -5.033 1.00 0.00 O ATOM 891 CB TRP A 55 1.947 2.672 -4.618 1.00 0.00 C ATOM 892 CG TRP A 55 2.720 2.032 -3.510 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.064 2.100 -3.361 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.226 1.230 -2.399 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.423 1.395 -2.227 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.327 0.840 -1.600 1.00 0.00 C ATOM 897 CE3 TRP A 55 0.942 0.809 -2.011 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.159 0.058 -0.457 1.00 0.00 C ATOM 899 CZ3 TRP A 55 0.770 0.022 -0.860 1.00 0.00 C ATOM 900 CH2 TRP A 55 1.877 -0.353 -0.085 1.00 0.00 C ATOM 0 H TRP A 55 0.608 3.235 -6.627 1.00 0.00 H new ATOM 0 HA TRP A 55 2.813 1.495 -6.200 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.446 3.585 -4.942 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.956 2.958 -4.265 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.744 2.620 -4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.382 1.297 -1.894 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.083 1.092 -2.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.015 -0.228 0.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.221 -0.296 -0.570 1.00 0.00 H new ATOM 0 HH2 TRP A 55 1.738 -0.959 0.798 1.00 0.00 H new ATOM 911 N PHE A 56 -0.105 0.349 -5.205 1.00 0.00 N ATOM 912 CA PHE A 56 -0.787 -0.892 -4.734 1.00 0.00 C ATOM 913 C PHE A 56 -0.499 -2.051 -5.696 1.00 0.00 C ATOM 914 O PHE A 56 -0.217 -3.154 -5.278 1.00 0.00 O ATOM 915 CB PHE A 56 -2.314 -0.630 -4.675 1.00 0.00 C ATOM 916 CG PHE A 56 -2.790 -0.603 -3.243 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.661 0.560 -2.484 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.355 -1.751 -2.677 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.097 0.581 -1.156 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.791 -1.734 -1.350 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.663 -0.567 -0.587 1.00 0.00 C ATOM 0 H PHE A 56 -0.728 1.126 -5.424 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.415 -1.160 -3.745 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.545 0.319 -5.159 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.844 -1.407 -5.226 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.224 1.445 -2.923 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.454 -2.651 -3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.997 1.482 -0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.227 -2.620 -0.913 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.000 -0.552 0.439 1.00 0.00 H new ATOM 931 N ILE A 57 -0.597 -1.819 -6.972 1.00 0.00 N ATOM 932 CA ILE A 57 -0.357 -2.922 -7.941 1.00 0.00 C ATOM 933 C ILE A 57 1.086 -3.425 -7.809 1.00 0.00 C ATOM 934 O ILE A 57 1.333 -4.613 -7.738 1.00 0.00 O ATOM 935 CB ILE A 57 -0.593 -2.382 -9.367 1.00 0.00 C ATOM 936 CG1 ILE A 57 -2.107 -2.288 -9.666 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.072 -3.301 -10.401 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.693 -1.025 -9.025 1.00 0.00 C ATOM 0 H ILE A 57 -0.832 -0.917 -7.386 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.036 -3.750 -7.738 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.153 -1.387 -9.431 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.272 -2.269 -10.743 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.617 -3.171 -9.281 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.103 -2.908 -11.403 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.144 -3.347 -10.211 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.353 -4.302 -10.325 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.760 -0.968 -9.242 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.543 -1.062 -7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.193 -0.146 -9.431 1.00 0.00 H new ATOM 950 N ASN A 58 2.034 -2.537 -7.787 1.00 0.00 N ATOM 951 CA ASN A 58 3.451 -2.966 -7.676 1.00 0.00 C ATOM 952 C ASN A 58 3.738 -3.484 -6.264 1.00 0.00 C ATOM 953 O ASN A 58 4.351 -4.519 -6.080 1.00 0.00 O ATOM 954 CB ASN A 58 4.347 -1.767 -7.978 1.00 0.00 C ATOM 955 CG ASN A 58 5.791 -2.234 -8.146 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.042 -3.291 -8.690 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.756 -1.481 -7.698 1.00 0.00 N ATOM 0 H ASN A 58 1.889 -1.529 -7.841 1.00 0.00 H new ATOM 0 HA ASN A 58 3.648 -3.770 -8.386 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.008 -1.267 -8.885 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.282 -1.039 -7.169 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.726 -1.778 -7.804 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.541 -0.594 -7.242 1.00 0.00 H new ATOM 964 N ALA A 59 3.303 -2.764 -5.270 1.00 0.00 N ATOM 965 CA ALA A 59 3.550 -3.188 -3.866 1.00 0.00 C ATOM 966 C ALA A 59 2.783 -4.473 -3.557 1.00 0.00 C ATOM 967 O ALA A 59 3.264 -5.332 -2.853 1.00 0.00 O ATOM 968 CB ALA A 59 3.085 -2.079 -2.924 1.00 0.00 C ATOM 0 H ALA A 59 2.783 -1.893 -5.371 1.00 0.00 H new ATOM 0 HA ALA A 59 4.615 -3.374 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.262 -2.381 -1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.640 -1.165 -3.135 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.020 -1.899 -3.072 1.00 0.00 H new ATOM 974 N ARG A 60 1.592 -4.610 -4.064 1.00 0.00 N ATOM 975 CA ARG A 60 0.802 -5.840 -3.785 1.00 0.00 C ATOM 976 C ARG A 60 1.480 -7.052 -4.422 1.00 0.00 C ATOM 977 O ARG A 60 1.563 -8.106 -3.829 1.00 0.00 O ATOM 978 CB ARG A 60 -0.609 -5.684 -4.361 1.00 0.00 C ATOM 979 CG ARG A 60 -1.404 -6.971 -4.120 1.00 0.00 C ATOM 980 CD ARG A 60 -2.863 -6.770 -4.524 1.00 0.00 C ATOM 981 NE ARG A 60 -3.472 -5.689 -3.700 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.953 -5.954 -2.515 1.00 0.00 C ATOM 983 NH1 ARG A 60 -3.904 -7.172 -2.045 1.00 0.00 N ATOM 984 NH2 ARG A 60 -4.487 -5.000 -1.802 1.00 0.00 N ATOM 0 H ARG A 60 1.130 -3.923 -4.660 1.00 0.00 H new ATOM 0 HA ARG A 60 0.743 -5.989 -2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.113 -4.839 -3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.556 -5.471 -5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.969 -7.789 -4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.345 -7.253 -3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.925 -6.512 -5.581 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.418 -7.698 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.514 -4.737 -4.063 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.490 -7.918 -2.604 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.280 -7.377 -1.119 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.528 -4.050 -2.171 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.863 -5.205 -0.876 1.00 0.00 H new ATOM 998 N ARG A 61 1.942 -6.916 -5.631 1.00 0.00 N ATOM 999 CA ARG A 61 2.588 -8.066 -6.316 1.00 0.00 C ATOM 1000 C ARG A 61 3.977 -8.329 -5.730 1.00 0.00 C ATOM 1001 O ARG A 61 4.555 -9.376 -5.940 1.00 0.00 O ATOM 1002 CB ARG A 61 2.710 -7.751 -7.816 1.00 0.00 C ATOM 1003 CG ARG A 61 2.887 -9.058 -8.625 1.00 0.00 C ATOM 1004 CD ARG A 61 1.526 -9.550 -9.138 1.00 0.00 C ATOM 1005 NE ARG A 61 0.600 -9.747 -7.986 1.00 0.00 N ATOM 1006 CZ ARG A 61 0.613 -10.868 -7.314 1.00 0.00 C ATOM 1007 NH1 ARG A 61 1.452 -11.816 -7.634 1.00 0.00 N ATOM 1008 NH2 ARG A 61 -0.210 -11.037 -6.315 1.00 0.00 N ATOM 0 H ARG A 61 1.900 -6.055 -6.176 1.00 0.00 H new ATOM 0 HA ARG A 61 1.978 -8.957 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.820 -7.221 -8.157 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.560 -7.090 -7.988 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.560 -8.887 -9.465 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.346 -9.823 -7.999 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.106 -8.826 -9.836 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.648 -10.486 -9.684 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.046 -9.004 -7.721 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.100 -11.683 -8.410 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.459 -12.690 -7.107 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.862 -10.295 -6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.201 -11.911 -5.789 1.00 0.00 H new ATOM 1022 N ARG A 62 4.525 -7.384 -5.013 1.00 0.00 N ATOM 1023 CA ARG A 62 5.887 -7.569 -4.426 1.00 0.00 C ATOM 1024 C ARG A 62 5.772 -7.924 -2.940 1.00 0.00 C ATOM 1025 O ARG A 62 6.453 -8.800 -2.446 1.00 0.00 O ATOM 1026 CB ARG A 62 6.659 -6.253 -4.575 1.00 0.00 C ATOM 1027 CG ARG A 62 6.941 -5.962 -6.064 1.00 0.00 C ATOM 1028 CD ARG A 62 8.234 -6.659 -6.505 1.00 0.00 C ATOM 1029 NE ARG A 62 9.376 -6.087 -5.739 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.587 -6.533 -5.932 1.00 0.00 C ATOM 1031 NH1 ARG A 62 10.806 -7.482 -6.800 1.00 0.00 N ATOM 1032 NH2 ARG A 62 11.580 -6.023 -5.256 1.00 0.00 N ATOM 0 H ARG A 62 4.086 -6.487 -4.807 1.00 0.00 H new ATOM 0 HA ARG A 62 6.406 -8.376 -4.942 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.084 -5.435 -4.140 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.598 -6.310 -4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 62 6.107 -6.308 -6.674 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.027 -4.887 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.162 -7.732 -6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.391 -6.521 -7.575 1.00 0.00 H new ATOM 0 HE ARG A 62 9.211 -5.343 -5.061 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.029 -7.877 -7.330 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.754 -7.828 -6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.408 -5.279 -4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.528 -6.369 -5.404 1.00 0.00 H new ATOM 1046 N LEU A 63 4.923 -7.243 -2.229 1.00 0.00 N ATOM 1047 CA LEU A 63 4.758 -7.518 -0.777 1.00 0.00 C ATOM 1048 C LEU A 63 4.195 -8.922 -0.558 1.00 0.00 C ATOM 1049 O LEU A 63 4.593 -9.616 0.347 1.00 0.00 O ATOM 1050 CB LEU A 63 3.808 -6.481 -0.175 1.00 0.00 C ATOM 1051 CG LEU A 63 4.500 -5.109 -0.140 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.467 -4.026 0.188 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.624 -5.096 0.921 1.00 0.00 C ATOM 0 H LEU A 63 4.329 -6.499 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 63 5.731 -7.456 -0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.894 -6.424 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.518 -6.780 0.832 1.00 0.00 H new ATOM 0 HG LEU A 63 4.942 -4.912 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.956 -3.052 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.689 -4.022 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.020 -4.233 1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.103 -4.117 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.199 -5.303 1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.363 -5.859 0.677 1.00 0.00 H new ATOM 1065 N LEU A 64 3.260 -9.338 -1.361 1.00 0.00 N ATOM 1066 CA LEU A 64 2.666 -10.691 -1.172 1.00 0.00 C ATOM 1067 C LEU A 64 3.756 -11.780 -1.185 1.00 0.00 C ATOM 1068 O LEU A 64 3.955 -12.462 -0.199 1.00 0.00 O ATOM 1069 CB LEU A 64 1.635 -10.955 -2.288 1.00 0.00 C ATOM 1070 CG LEU A 64 0.211 -10.656 -1.780 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.710 -10.407 -2.963 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.331 -11.847 -0.986 1.00 0.00 C ATOM 0 H LEU A 64 2.880 -8.801 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 64 2.171 -10.725 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.858 -10.332 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.701 -11.992 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 64 0.250 -9.776 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.717 -10.196 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.344 -9.555 -3.536 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.731 -11.291 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.337 -11.622 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.360 -12.728 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.318 -12.040 -0.132 1.00 0.00 H new ATOM 1084 N PRO A 65 4.436 -11.973 -2.293 1.00 0.00 N ATOM 1085 CA PRO A 65 5.485 -13.032 -2.401 1.00 0.00 C ATOM 1086 C PRO A 65 6.508 -12.936 -1.265 1.00 0.00 C ATOM 1087 O PRO A 65 6.858 -13.920 -0.643 1.00 0.00 O ATOM 1088 CB PRO A 65 6.151 -12.770 -3.773 1.00 0.00 C ATOM 1089 CG PRO A 65 5.642 -11.432 -4.230 1.00 0.00 C ATOM 1090 CD PRO A 65 4.296 -11.221 -3.546 1.00 0.00 C ATOM 0 HA PRO A 65 5.063 -14.034 -2.324 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.237 -12.765 -3.685 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.893 -13.551 -4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.341 -10.640 -3.962 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.533 -11.409 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.099 -10.165 -3.362 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.472 -11.598 -4.152 1.00 0.00 H new