USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 552 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 60 CYS SG : rot 120:sc= -0.153 USER MOD Set 1.2: A 65 CYS SG : rot 150:sc= -1.36 USER MOD Set 1.3: A 81 HIS : no HD1:sc= -2.94! C(o=-6.9!,f=-8.7!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.4 K(o=-6.9,f=-11!) USER MOD Set 2.1: A 16 CYS SG : rot 40:sc= 0.652 USER MOD Set 2.2: A 31 CYS SG : rot -137:sc= 0.533 USER MOD Set 2.3: A 44 HIS : no HD1:sc= -2.15 K(o=-6.4,f=-7.8!) USER MOD Set 2.4: A 49 HIS : no HD1:sc= -5.39! C(o=-6.4!,f=-9.3!) USER MOD Set 3.1: A 15 SER OG : rot -160:sc= 0.00372 USER MOD Set 3.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0.172 USER MOD Single : A 34 THR OG1 : rot 46:sc= 0.148 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.23 USER MOD Single : A 38 MET CE :methyl -168:sc= -1.39 (180deg=-2.22) USER MOD Single : A 39 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.0075) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 83:sc= 1.24 USER MOD Single : A 47 MET CE :methyl 160:sc= -0.169 (180deg=-0.739) USER MOD Single : A 55 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.5) USER MOD Single : A 56 ASN : amide:sc= -0.232 K(o=-0.23,f=-2.9!) USER MOD Single : A 57 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.022) USER MOD Single : A 58 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-0.41) USER MOD Single : A 61 TYR OH : rot -11:sc= 0.298 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 180:sc= -1.21 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= 0.735 K(o=0.73,f=0) USER MOD Single : A 86 THR OG1 : rot 2:sc= -0.109 USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -13.449 9.471 0.225 1.00 0.00 N ATOM 156 CA GLU A 13 -13.142 8.364 1.122 1.00 0.00 C ATOM 157 C GLU A 13 -12.192 7.372 0.457 1.00 0.00 C ATOM 158 O GLU A 13 -12.623 6.470 -0.263 1.00 0.00 O ATOM 159 CB GLU A 13 -14.427 7.651 1.548 1.00 0.00 C ATOM 160 CG GLU A 13 -15.689 8.291 0.995 1.00 0.00 C ATOM 161 CD GLU A 13 -16.908 7.401 1.145 1.00 0.00 C ATOM 162 OE1 GLU A 13 -16.956 6.343 0.482 1.00 0.00 O ATOM 163 OE2 GLU A 13 -17.813 7.762 1.925 1.00 0.00 O ATOM 0 HA GLU A 13 -12.652 8.772 2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.382 6.613 1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -14.482 7.639 2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.868 9.236 1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.542 8.524 -0.059 1.00 0.00 H new ATOM 170 N LEU A 14 -10.898 7.545 0.703 1.00 0.00 N ATOM 171 CA LEU A 14 -9.886 6.666 0.128 1.00 0.00 C ATOM 172 C LEU A 14 -10.176 5.207 0.466 1.00 0.00 C ATOM 173 O LEU A 14 -10.319 4.847 1.635 1.00 0.00 O ATOM 174 CB LEU A 14 -8.497 7.053 0.637 1.00 0.00 C ATOM 175 CG LEU A 14 -8.082 8.508 0.417 1.00 0.00 C ATOM 176 CD1 LEU A 14 -7.403 9.063 1.660 1.00 0.00 C ATOM 177 CD2 LEU A 14 -7.165 8.624 -0.791 1.00 0.00 C ATOM 0 H LEU A 14 -10.525 8.286 1.297 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.914 6.781 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.452 6.841 1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.762 6.410 0.153 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.979 9.097 0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.115 10.099 1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.092 9.016 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.515 8.472 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.880 9.666 -0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.271 8.022 -0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.686 8.267 -1.679 1.00 0.00 H new ATOM 189 N SER A 15 -10.261 4.371 -0.564 1.00 0.00 N ATOM 190 CA SER A 15 -10.536 2.952 -0.376 1.00 0.00 C ATOM 191 C SER A 15 -9.263 2.126 -0.536 1.00 0.00 C ATOM 192 O SER A 15 -8.442 2.394 -1.414 1.00 0.00 O ATOM 193 CB SER A 15 -11.593 2.478 -1.375 1.00 0.00 C ATOM 194 OG SER A 15 -11.295 2.929 -2.685 1.00 0.00 O ATOM 0 H SER A 15 -10.143 4.652 -1.537 1.00 0.00 H new ATOM 0 HA SER A 15 -10.915 2.812 0.636 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.645 1.389 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.574 2.847 -1.074 1.00 0.00 H new ATOM 0 HG SER A 15 -12.106 2.899 -3.234 1.00 0.00 H new ATOM 200 N CYS A 16 -9.106 1.121 0.318 1.00 0.00 N ATOM 201 CA CYS A 16 -7.934 0.255 0.274 1.00 0.00 C ATOM 202 C CYS A 16 -8.224 -1.012 -0.526 1.00 0.00 C ATOM 203 O CYS A 16 -8.475 -2.075 0.043 1.00 0.00 O ATOM 204 CB CYS A 16 -7.493 -0.114 1.692 1.00 0.00 C ATOM 205 SG CYS A 16 -6.145 -1.337 1.756 1.00 0.00 S ATOM 0 H CYS A 16 -9.776 0.886 1.050 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.129 0.799 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.173 0.791 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.351 -0.506 2.238 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.281 -1.080 0.820 1.00 0.00 H new ATOM 210 N LYS A 17 -8.188 -0.892 -1.848 1.00 0.00 N ATOM 211 CA LYS A 17 -8.444 -2.026 -2.728 1.00 0.00 C ATOM 212 C LYS A 17 -7.262 -2.990 -2.732 1.00 0.00 C ATOM 213 O LYS A 17 -6.613 -3.186 -3.759 1.00 0.00 O ATOM 214 CB LYS A 17 -8.725 -1.540 -4.152 1.00 0.00 C ATOM 215 CG LYS A 17 -10.008 -0.738 -4.279 1.00 0.00 C ATOM 216 CD LYS A 17 -11.231 -1.591 -3.985 1.00 0.00 C ATOM 217 CE LYS A 17 -12.495 -0.970 -4.559 1.00 0.00 C ATOM 218 NZ LYS A 17 -13.036 0.102 -3.678 1.00 0.00 N ATOM 0 H LYS A 17 -7.984 -0.019 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.320 -2.555 -2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.889 -0.928 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.778 -2.402 -4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.979 0.107 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.083 -0.327 -5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.091 -2.587 -4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.341 -1.712 -2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.281 -0.557 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.250 -1.744 -4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.897 0.500 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.264 -0.297 -2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.325 0.853 -3.569 1.00 0.00 H new ATOM 232 N TRP A 18 -6.990 -3.590 -1.579 1.00 0.00 N ATOM 233 CA TRP A 18 -5.887 -4.535 -1.451 1.00 0.00 C ATOM 234 C TRP A 18 -6.402 -5.969 -1.397 1.00 0.00 C ATOM 235 O TRP A 18 -6.845 -6.440 -0.348 1.00 0.00 O ATOM 236 CB TRP A 18 -5.067 -4.227 -0.196 1.00 0.00 C ATOM 237 CG TRP A 18 -3.892 -5.139 -0.016 1.00 0.00 C ATOM 238 CD1 TRP A 18 -3.916 -6.427 0.439 1.00 0.00 C ATOM 239 CD2 TRP A 18 -2.520 -4.832 -0.285 1.00 0.00 C ATOM 240 NE1 TRP A 18 -2.641 -6.938 0.469 1.00 0.00 N ATOM 241 CE2 TRP A 18 -1.766 -5.980 0.029 1.00 0.00 C ATOM 242 CE3 TRP A 18 -1.854 -3.699 -0.762 1.00 0.00 C ATOM 243 CZ2 TRP A 18 -0.383 -6.025 -0.118 1.00 0.00 C ATOM 244 CZ3 TRP A 18 -0.481 -3.746 -0.907 1.00 0.00 C ATOM 245 CH2 TRP A 18 0.243 -4.902 -0.587 1.00 0.00 C ATOM 0 H TRP A 18 -7.518 -3.439 -0.719 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.249 -4.431 -2.328 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -4.714 -3.197 -0.245 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -5.713 -4.301 0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.806 -6.964 0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.387 -7.879 0.770 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.403 -2.803 -1.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.177 -6.915 0.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.044 -2.876 -1.274 1.00 0.00 H new ATOM 0 HH2 TRP A 18 1.316 -4.907 -0.713 1.00 0.00 H new ATOM 256 N ILE A 19 -6.342 -6.658 -2.531 1.00 0.00 N ATOM 257 CA ILE A 19 -6.801 -8.039 -2.611 1.00 0.00 C ATOM 258 C ILE A 19 -5.697 -9.010 -2.207 1.00 0.00 C ATOM 259 O ILE A 19 -4.883 -9.421 -3.035 1.00 0.00 O ATOM 260 CB ILE A 19 -7.284 -8.390 -4.031 1.00 0.00 C ATOM 261 CG1 ILE A 19 -8.429 -7.464 -4.447 1.00 0.00 C ATOM 262 CG2 ILE A 19 -7.722 -9.846 -4.096 1.00 0.00 C ATOM 263 CD1 ILE A 19 -8.223 -6.819 -5.800 1.00 0.00 C ATOM 0 H ILE A 19 -5.980 -6.282 -3.407 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.637 -8.134 -1.918 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.457 -8.248 -4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.358 -8.033 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.546 -6.683 -3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.061 -10.079 -5.105 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.882 -10.491 -3.837 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.537 -10.012 -3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.073 -6.176 -6.030 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.311 -6.222 -5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.136 -7.593 -6.563 1.00 0.00 H new ATOM 275 N ASP A 20 -5.675 -9.375 -0.930 1.00 0.00 N ATOM 276 CA ASP A 20 -4.673 -10.300 -0.416 1.00 0.00 C ATOM 277 C ASP A 20 -4.744 -11.639 -1.145 1.00 0.00 C ATOM 278 O ASP A 20 -5.588 -11.835 -2.019 1.00 0.00 O ATOM 279 CB ASP A 20 -4.866 -10.513 1.086 1.00 0.00 C ATOM 280 CG ASP A 20 -3.656 -10.085 1.892 1.00 0.00 C ATOM 281 OD1 ASP A 20 -2.521 -10.328 1.432 1.00 0.00 O ATOM 282 OD2 ASP A 20 -3.843 -9.508 2.984 1.00 0.00 O ATOM 0 H ASP A 20 -6.340 -9.044 -0.232 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.689 -9.863 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.739 -9.952 1.420 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.072 -11.566 1.277 1.00 0.00 H new ATOM 287 N GLU A 21 -3.853 -12.555 -0.778 1.00 0.00 N ATOM 288 CA GLU A 21 -3.815 -13.874 -1.400 1.00 0.00 C ATOM 289 C GLU A 21 -3.772 -14.972 -0.341 1.00 0.00 C ATOM 290 O GLU A 21 -3.148 -14.814 0.707 1.00 0.00 O ATOM 291 CB GLU A 21 -2.601 -13.992 -2.323 1.00 0.00 C ATOM 292 CG GLU A 21 -2.199 -15.427 -2.620 1.00 0.00 C ATOM 293 CD GLU A 21 -1.469 -15.567 -3.941 1.00 0.00 C ATOM 294 OE1 GLU A 21 -1.329 -14.550 -4.652 1.00 0.00 O ATOM 295 OE2 GLU A 21 -1.038 -16.694 -4.265 1.00 0.00 O ATOM 0 H GLU A 21 -3.149 -12.409 -0.055 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.723 -13.997 -1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.818 -13.483 -3.262 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.757 -13.474 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.562 -15.795 -1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.090 -16.055 -2.633 1.00 0.00 H new ATOM 383 N PRO A 27 -13.925 -16.222 -2.282 1.00 0.00 N ATOM 384 CA PRO A 27 -12.704 -16.074 -3.080 1.00 0.00 C ATOM 385 C PRO A 27 -11.940 -14.800 -2.738 1.00 0.00 C ATOM 386 O PRO A 27 -12.476 -13.893 -2.100 1.00 0.00 O ATOM 387 CB PRO A 27 -13.225 -16.016 -4.518 1.00 0.00 C ATOM 388 CG PRO A 27 -14.622 -15.511 -4.395 1.00 0.00 C ATOM 389 CD PRO A 27 -15.143 -16.049 -3.092 1.00 0.00 C ATOM 0 HA PRO A 27 -11.998 -16.885 -2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -12.617 -15.352 -5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.199 -16.999 -4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -14.645 -14.421 -4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -15.235 -15.850 -5.230 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -15.843 -15.357 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.671 -16.992 -3.229 1.00 0.00 H new ATOM 397 N LYS A 28 -10.684 -14.736 -3.167 1.00 0.00 N ATOM 398 CA LYS A 28 -9.845 -13.571 -2.909 1.00 0.00 C ATOM 399 C LYS A 28 -10.665 -12.286 -2.969 1.00 0.00 C ATOM 400 O LYS A 28 -10.853 -11.707 -4.039 1.00 0.00 O ATOM 401 CB LYS A 28 -8.700 -13.507 -3.922 1.00 0.00 C ATOM 402 CG LYS A 28 -7.527 -14.407 -3.573 1.00 0.00 C ATOM 403 CD LYS A 28 -6.570 -14.554 -4.744 1.00 0.00 C ATOM 404 CE LYS A 28 -6.829 -15.838 -5.517 1.00 0.00 C ATOM 405 NZ LYS A 28 -5.684 -16.193 -6.402 1.00 0.00 N ATOM 0 H LYS A 28 -10.224 -15.478 -3.695 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.429 -13.669 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.080 -13.785 -4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.348 -12.478 -3.995 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.994 -13.996 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.896 -15.389 -3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.676 -13.699 -5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.543 -14.549 -4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.013 -16.653 -4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.731 -15.724 -6.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.899 -17.074 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.524 -15.427 -7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.828 -16.326 -5.826 1.00 0.00 H new ATOM 419 N LYS A 29 -11.149 -11.844 -1.814 1.00 0.00 N ATOM 420 CA LYS A 29 -11.946 -10.626 -1.734 1.00 0.00 C ATOM 421 C LYS A 29 -11.074 -9.427 -1.374 1.00 0.00 C ATOM 422 O LYS A 29 -10.094 -9.559 -0.641 1.00 0.00 O ATOM 423 CB LYS A 29 -13.061 -10.788 -0.698 1.00 0.00 C ATOM 424 CG LYS A 29 -12.551 -11.064 0.706 1.00 0.00 C ATOM 425 CD LYS A 29 -13.676 -11.487 1.635 1.00 0.00 C ATOM 426 CE LYS A 29 -14.004 -10.397 2.645 1.00 0.00 C ATOM 427 NZ LYS A 29 -14.532 -10.962 3.918 1.00 0.00 N ATOM 0 H LYS A 29 -11.003 -12.312 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.391 -10.449 -2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.667 -9.882 -0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.715 -11.604 -1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.793 -11.846 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.068 -10.170 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.565 -11.721 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.392 -12.398 2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.108 -9.811 2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.739 -9.715 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.743 -10.188 4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.401 -11.500 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.821 -11.593 4.339 1.00 0.00 H new ATOM 441 N SER A 30 -11.437 -8.259 -1.894 1.00 0.00 N ATOM 442 CA SER A 30 -10.685 -7.038 -1.629 1.00 0.00 C ATOM 443 C SER A 30 -10.777 -6.653 -0.156 1.00 0.00 C ATOM 444 O SER A 30 -11.804 -6.861 0.490 1.00 0.00 O ATOM 445 CB SER A 30 -11.207 -5.894 -2.501 1.00 0.00 C ATOM 446 OG SER A 30 -12.285 -6.323 -3.314 1.00 0.00 O ATOM 0 H SER A 30 -12.247 -8.132 -2.501 1.00 0.00 H new ATOM 0 HA SER A 30 -9.639 -7.224 -1.873 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.531 -5.069 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.401 -5.515 -3.130 1.00 0.00 H new ATOM 0 HG SER A 30 -12.601 -5.573 -3.860 1.00 0.00 H new ATOM 452 N CYS A 31 -9.694 -6.089 0.370 1.00 0.00 N ATOM 453 CA CYS A 31 -9.649 -5.674 1.766 1.00 0.00 C ATOM 454 C CYS A 31 -10.764 -4.678 2.074 1.00 0.00 C ATOM 455 O CYS A 31 -11.570 -4.892 2.979 1.00 0.00 O ATOM 456 CB CYS A 31 -8.290 -5.051 2.092 1.00 0.00 C ATOM 457 SG CYS A 31 -8.357 -3.736 3.350 1.00 0.00 S ATOM 0 H CYS A 31 -8.836 -5.909 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.794 -6.559 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.616 -5.835 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.861 -4.642 1.177 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.610 -2.740 2.977 1.00 0.00 H new ATOM 462 N ASP A 32 -10.802 -3.589 1.314 1.00 0.00 N ATOM 463 CA ASP A 32 -11.818 -2.560 1.504 1.00 0.00 C ATOM 464 C ASP A 32 -11.593 -1.808 2.812 1.00 0.00 C ATOM 465 O ASP A 32 -11.094 -2.373 3.785 1.00 0.00 O ATOM 466 CB ASP A 32 -13.215 -3.183 1.493 1.00 0.00 C ATOM 467 CG ASP A 32 -14.305 -2.157 1.260 1.00 0.00 C ATOM 468 OD1 ASP A 32 -14.218 -1.414 0.260 1.00 0.00 O ATOM 469 OD2 ASP A 32 -15.248 -2.097 2.078 1.00 0.00 O ATOM 0 H ASP A 32 -10.142 -3.396 0.561 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.739 -1.851 0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.264 -3.944 0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -13.392 -3.687 2.443 1.00 0.00 H new ATOM 474 N ARG A 33 -11.963 -0.532 2.827 1.00 0.00 N ATOM 475 CA ARG A 33 -11.799 0.298 4.014 1.00 0.00 C ATOM 476 C ARG A 33 -12.243 1.732 3.742 1.00 0.00 C ATOM 477 O ARG A 33 -12.745 2.043 2.661 1.00 0.00 O ATOM 478 CB ARG A 33 -10.340 0.283 4.475 1.00 0.00 C ATOM 479 CG ARG A 33 -10.179 0.158 5.981 1.00 0.00 C ATOM 480 CD ARG A 33 -9.884 -1.276 6.393 1.00 0.00 C ATOM 481 NE ARG A 33 -9.439 -1.367 7.781 1.00 0.00 N ATOM 482 CZ ARG A 33 -10.268 -1.392 8.818 1.00 0.00 C ATOM 483 NH1 ARG A 33 -11.578 -1.334 8.625 1.00 0.00 N ATOM 484 NH2 ARG A 33 -9.787 -1.476 10.052 1.00 0.00 N ATOM 0 H ARG A 33 -12.379 -0.050 2.030 1.00 0.00 H new ATOM 0 HA ARG A 33 -12.427 -0.114 4.804 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.824 -0.547 3.993 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.853 1.199 4.141 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.371 0.808 6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.089 0.500 6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.779 -1.883 6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.117 -1.691 5.739 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.437 -1.414 7.964 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.952 -1.270 7.678 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.212 -1.353 9.423 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.780 -1.521 10.205 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.425 -1.495 10.848 1.00 0.00 H new ATOM 498 N THR A 34 -12.056 2.602 4.729 1.00 0.00 N ATOM 499 CA THR A 34 -12.439 4.002 4.597 1.00 0.00 C ATOM 500 C THR A 34 -11.595 4.890 5.504 1.00 0.00 C ATOM 501 O THR A 34 -11.735 4.857 6.727 1.00 0.00 O ATOM 502 CB THR A 34 -13.927 4.211 4.932 1.00 0.00 C ATOM 503 OG1 THR A 34 -14.263 3.506 6.132 1.00 0.00 O ATOM 504 CG2 THR A 34 -14.812 3.732 3.791 1.00 0.00 C ATOM 0 H THR A 34 -11.641 2.362 5.629 1.00 0.00 H new ATOM 0 HA THR A 34 -12.266 4.281 3.558 1.00 0.00 H new ATOM 0 HB THR A 34 -14.097 5.278 5.078 1.00 0.00 H new ATOM 0 HG1 THR A 34 -13.579 3.676 6.813 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.859 3.890 4.051 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.574 4.292 2.887 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.638 2.670 3.617 1.00 0.00 H new ATOM 512 N PHE A 35 -10.720 5.685 4.898 1.00 0.00 N ATOM 513 CA PHE A 35 -9.853 6.584 5.652 1.00 0.00 C ATOM 514 C PHE A 35 -10.078 8.034 5.235 1.00 0.00 C ATOM 515 O PHE A 35 -10.393 8.317 4.079 1.00 0.00 O ATOM 516 CB PHE A 35 -8.385 6.204 5.445 1.00 0.00 C ATOM 517 CG PHE A 35 -8.056 4.812 5.904 1.00 0.00 C ATOM 518 CD1 PHE A 35 -7.782 4.555 7.238 1.00 0.00 C ATOM 519 CD2 PHE A 35 -8.019 3.761 5.002 1.00 0.00 C ATOM 520 CE1 PHE A 35 -7.479 3.276 7.664 1.00 0.00 C ATOM 521 CE2 PHE A 35 -7.717 2.480 5.423 1.00 0.00 C ATOM 522 CZ PHE A 35 -7.446 2.237 6.755 1.00 0.00 C ATOM 0 H PHE A 35 -10.592 5.725 3.887 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.101 6.486 6.709 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.140 6.297 4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.755 6.913 5.982 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.806 5.364 7.953 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.228 3.945 3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.268 3.089 8.707 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -7.693 1.669 4.710 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.209 1.236 7.085 1.00 0.00 H new ATOM 532 N SER A 36 -9.915 8.949 6.185 1.00 0.00 N ATOM 533 CA SER A 36 -10.105 10.370 5.919 1.00 0.00 C ATOM 534 C SER A 36 -8.769 11.054 5.643 1.00 0.00 C ATOM 535 O SER A 36 -8.724 12.160 5.102 1.00 0.00 O ATOM 536 CB SER A 36 -10.801 11.044 7.103 1.00 0.00 C ATOM 537 OG SER A 36 -12.125 11.421 6.768 1.00 0.00 O ATOM 0 H SER A 36 -9.652 8.732 7.146 1.00 0.00 H new ATOM 0 HA SER A 36 -10.734 10.468 5.034 1.00 0.00 H new ATOM 0 HB2 SER A 36 -10.818 10.364 7.955 1.00 0.00 H new ATOM 0 HB3 SER A 36 -10.235 11.924 7.409 1.00 0.00 H new ATOM 0 HG SER A 36 -12.549 11.848 7.541 1.00 0.00 H new ATOM 543 N THR A 37 -7.682 10.388 6.018 1.00 0.00 N ATOM 544 CA THR A 37 -6.344 10.930 5.813 1.00 0.00 C ATOM 545 C THR A 37 -5.497 9.995 4.957 1.00 0.00 C ATOM 546 O THR A 37 -5.456 8.788 5.194 1.00 0.00 O ATOM 547 CB THR A 37 -5.626 11.174 7.153 1.00 0.00 C ATOM 548 OG1 THR A 37 -5.854 10.072 8.039 1.00 0.00 O ATOM 549 CG2 THR A 37 -6.111 12.461 7.802 1.00 0.00 C ATOM 0 H THR A 37 -7.702 9.472 6.466 1.00 0.00 H new ATOM 0 HA THR A 37 -6.464 11.882 5.295 1.00 0.00 H new ATOM 0 HB THR A 37 -4.558 11.266 6.955 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.393 10.234 8.888 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.589 12.611 8.747 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.909 13.302 7.138 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.183 12.394 7.986 1.00 0.00 H new ATOM 557 N MET A 38 -4.822 10.560 3.962 1.00 0.00 N ATOM 558 CA MET A 38 -3.973 9.776 3.072 1.00 0.00 C ATOM 559 C MET A 38 -2.914 9.014 3.863 1.00 0.00 C ATOM 560 O MET A 38 -2.522 7.908 3.489 1.00 0.00 O ATOM 561 CB MET A 38 -3.301 10.685 2.041 1.00 0.00 C ATOM 562 CG MET A 38 -2.259 9.975 1.193 1.00 0.00 C ATOM 563 SD MET A 38 -2.767 8.312 0.715 1.00 0.00 S ATOM 564 CE MET A 38 -3.637 8.650 -0.813 1.00 0.00 C ATOM 0 H MET A 38 -4.846 11.558 3.751 1.00 0.00 H new ATOM 0 HA MET A 38 -4.603 9.054 2.552 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.065 11.106 1.387 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.829 11.520 2.558 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.064 10.563 0.296 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.322 9.919 1.747 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.190 7.763 -1.121 1.00 0.00 H new ATOM 0 HE2 MET A 38 -4.332 9.476 -0.661 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.919 8.917 -1.589 1.00 0.00 H new ATOM 574 N HIS A 39 -2.455 9.612 4.957 1.00 0.00 N ATOM 575 CA HIS A 39 -1.441 8.989 5.801 1.00 0.00 C ATOM 576 C HIS A 39 -1.914 7.629 6.303 1.00 0.00 C ATOM 577 O HIS A 39 -1.158 6.657 6.296 1.00 0.00 O ATOM 578 CB HIS A 39 -1.106 9.895 6.986 1.00 0.00 C ATOM 579 CG HIS A 39 0.332 9.833 7.399 1.00 0.00 C ATOM 580 ND1 HIS A 39 0.733 9.649 8.706 1.00 0.00 N ATOM 581 CD2 HIS A 39 1.468 9.931 6.670 1.00 0.00 C ATOM 582 CE1 HIS A 39 2.052 9.637 8.762 1.00 0.00 C ATOM 583 NE2 HIS A 39 2.523 9.806 7.540 1.00 0.00 N ATOM 0 H HIS A 39 -2.769 10.527 5.280 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.543 8.843 5.200 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.358 10.924 6.729 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.731 9.616 7.834 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.533 10.080 5.602 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.645 9.510 9.656 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.510 9.838 7.284 1.00 0.00 H new ATOM 591 N GLU A 40 -3.168 7.567 6.740 1.00 0.00 N ATOM 592 CA GLU A 40 -3.740 6.326 7.248 1.00 0.00 C ATOM 593 C GLU A 40 -3.598 5.203 6.224 1.00 0.00 C ATOM 594 O GLU A 40 -3.022 4.153 6.512 1.00 0.00 O ATOM 595 CB GLU A 40 -5.215 6.525 7.602 1.00 0.00 C ATOM 596 CG GLU A 40 -5.434 7.389 8.832 1.00 0.00 C ATOM 597 CD GLU A 40 -5.388 6.592 10.121 1.00 0.00 C ATOM 598 OE1 GLU A 40 -6.411 5.966 10.468 1.00 0.00 O ATOM 599 OE2 GLU A 40 -4.329 6.594 10.783 1.00 0.00 O ATOM 0 H GLU A 40 -3.807 8.362 6.752 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.193 6.045 8.148 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.726 6.980 6.753 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.675 5.551 7.766 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.673 8.168 8.864 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.399 7.889 8.753 1.00 0.00 H new ATOM 606 N LEU A 41 -4.128 5.431 5.027 1.00 0.00 N ATOM 607 CA LEU A 41 -4.062 4.440 3.959 1.00 0.00 C ATOM 608 C LEU A 41 -2.631 3.952 3.757 1.00 0.00 C ATOM 609 O LEU A 41 -2.371 2.749 3.737 1.00 0.00 O ATOM 610 CB LEU A 41 -4.601 5.030 2.655 1.00 0.00 C ATOM 611 CG LEU A 41 -4.765 4.050 1.492 1.00 0.00 C ATOM 612 CD1 LEU A 41 -5.091 2.658 2.009 1.00 0.00 C ATOM 613 CD2 LEU A 41 -5.845 4.533 0.536 1.00 0.00 C ATOM 0 H LEU A 41 -4.608 6.294 4.772 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.679 3.589 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.570 5.486 2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.932 5.830 2.338 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.822 4.001 0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.204 1.975 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.283 2.310 2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.020 2.690 2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.948 3.824 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.793 4.612 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.569 5.510 0.139 1.00 0.00 H new ATOM 625 N VAL A 42 -1.706 4.895 3.608 1.00 0.00 N ATOM 626 CA VAL A 42 -0.300 4.561 3.411 1.00 0.00 C ATOM 627 C VAL A 42 0.233 3.720 4.565 1.00 0.00 C ATOM 628 O VAL A 42 0.951 2.741 4.355 1.00 0.00 O ATOM 629 CB VAL A 42 0.563 5.829 3.272 1.00 0.00 C ATOM 630 CG1 VAL A 42 2.011 5.461 2.986 1.00 0.00 C ATOM 631 CG2 VAL A 42 0.009 6.735 2.183 1.00 0.00 C ATOM 0 H VAL A 42 -1.905 5.895 3.620 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.238 3.985 2.488 1.00 0.00 H new ATOM 0 HB VAL A 42 0.531 6.374 4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.605 6.370 2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.401 4.856 3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.065 4.893 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.632 7.626 2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.008 6.202 1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.010 7.027 2.436 1.00 0.00 H new ATOM 641 N THR A 43 -0.123 4.107 5.786 1.00 0.00 N ATOM 642 CA THR A 43 0.319 3.389 6.974 1.00 0.00 C ATOM 643 C THR A 43 -0.454 2.087 7.150 1.00 0.00 C ATOM 644 O THR A 43 -0.035 1.200 7.895 1.00 0.00 O ATOM 645 CB THR A 43 0.152 4.247 8.243 1.00 0.00 C ATOM 646 OG1 THR A 43 1.330 5.030 8.463 1.00 0.00 O ATOM 647 CG2 THR A 43 -0.114 3.370 9.458 1.00 0.00 C ATOM 0 H THR A 43 -0.716 4.914 5.978 1.00 0.00 H new ATOM 0 HA THR A 43 1.376 3.164 6.832 1.00 0.00 H new ATOM 0 HB THR A 43 -0.702 4.909 8.098 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.215 5.574 9.270 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.228 3.998 10.342 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.027 2.796 9.300 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.723 2.687 9.604 1.00 0.00 H new ATOM 655 N HIS A 44 -1.584 1.977 6.459 1.00 0.00 N ATOM 656 CA HIS A 44 -2.415 0.781 6.538 1.00 0.00 C ATOM 657 C HIS A 44 -1.792 -0.366 5.748 1.00 0.00 C ATOM 658 O HIS A 44 -1.403 -1.386 6.317 1.00 0.00 O ATOM 659 CB HIS A 44 -3.820 1.075 6.011 1.00 0.00 C ATOM 660 CG HIS A 44 -4.670 -0.149 5.858 1.00 0.00 C ATOM 661 ND1 HIS A 44 -5.611 -0.532 6.791 1.00 0.00 N ATOM 662 CD2 HIS A 44 -4.719 -1.076 4.874 1.00 0.00 C ATOM 663 CE1 HIS A 44 -6.201 -1.643 6.387 1.00 0.00 C ATOM 664 NE2 HIS A 44 -5.678 -1.994 5.226 1.00 0.00 N ATOM 0 H HIS A 44 -1.945 2.701 5.838 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.483 0.484 7.584 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.316 1.769 6.689 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.740 1.575 5.046 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.116 -1.091 3.978 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.979 -2.174 6.916 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -5.943 -2.814 4.680 1.00 0.00 H new ATOM 672 N VAL A 45 -1.701 -0.193 4.433 1.00 0.00 N ATOM 673 CA VAL A 45 -1.125 -1.213 3.565 1.00 0.00 C ATOM 674 C VAL A 45 0.308 -1.535 3.971 1.00 0.00 C ATOM 675 O VAL A 45 0.894 -2.511 3.502 1.00 0.00 O ATOM 676 CB VAL A 45 -1.141 -0.769 2.090 1.00 0.00 C ATOM 677 CG1 VAL A 45 -0.642 -1.889 1.190 1.00 0.00 C ATOM 678 CG2 VAL A 45 -2.539 -0.329 1.682 1.00 0.00 C ATOM 0 H VAL A 45 -2.019 0.645 3.945 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.740 -2.106 3.675 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.469 0.082 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.660 -1.557 0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.378 -2.153 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.286 -2.761 1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.532 -0.019 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.233 -1.159 1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -2.854 0.507 2.307 1.00 0.00 H new ATOM 688 N THR A 46 0.869 -0.709 4.849 1.00 0.00 N ATOM 689 CA THR A 46 2.234 -0.906 5.320 1.00 0.00 C ATOM 690 C THR A 46 2.329 -2.116 6.241 1.00 0.00 C ATOM 691 O THR A 46 2.987 -3.104 5.917 1.00 0.00 O ATOM 692 CB THR A 46 2.755 0.336 6.067 1.00 0.00 C ATOM 693 OG1 THR A 46 3.171 1.335 5.129 1.00 0.00 O ATOM 694 CG2 THR A 46 3.918 -0.028 6.977 1.00 0.00 C ATOM 0 H THR A 46 0.398 0.103 5.248 1.00 0.00 H new ATOM 0 HA THR A 46 2.851 -1.076 4.438 1.00 0.00 H new ATOM 0 HB THR A 46 1.944 0.730 6.680 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.392 1.852 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.269 0.865 7.494 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.590 -0.766 7.709 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.730 -0.445 6.381 1.00 0.00 H new ATOM 702 N MET A 47 1.668 -2.033 7.391 1.00 0.00 N ATOM 703 CA MET A 47 1.678 -3.124 8.358 1.00 0.00 C ATOM 704 C MET A 47 0.480 -4.045 8.150 1.00 0.00 C ATOM 705 O MET A 47 0.628 -5.265 8.088 1.00 0.00 O ATOM 706 CB MET A 47 1.668 -2.570 9.784 1.00 0.00 C ATOM 707 CG MET A 47 0.327 -2.717 10.485 1.00 0.00 C ATOM 708 SD MET A 47 0.372 -2.153 12.196 1.00 0.00 S ATOM 709 CE MET A 47 0.907 -0.457 11.980 1.00 0.00 C ATOM 0 H MET A 47 1.119 -1.222 7.676 1.00 0.00 H new ATOM 0 HA MET A 47 2.590 -3.702 8.207 1.00 0.00 H new ATOM 0 HB2 MET A 47 2.432 -3.082 10.369 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.941 -1.515 9.757 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.428 -2.150 9.940 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.021 -3.763 10.459 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.649 0.122 12.867 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.987 -0.432 11.831 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.411 -0.027 11.110 1.00 0.00 H new ATOM 719 N GLU A 48 -0.706 -3.453 8.045 1.00 0.00 N ATOM 720 CA GLU A 48 -1.928 -4.222 7.846 1.00 0.00 C ATOM 721 C GLU A 48 -1.752 -5.243 6.725 1.00 0.00 C ATOM 722 O GLU A 48 -2.232 -6.373 6.818 1.00 0.00 O ATOM 723 CB GLU A 48 -3.097 -3.289 7.522 1.00 0.00 C ATOM 724 CG GLU A 48 -3.206 -2.101 8.462 1.00 0.00 C ATOM 725 CD GLU A 48 -3.243 -2.513 9.921 1.00 0.00 C ATOM 726 OE1 GLU A 48 -3.784 -3.600 10.217 1.00 0.00 O ATOM 727 OE2 GLU A 48 -2.732 -1.750 10.767 1.00 0.00 O ATOM 0 H GLU A 48 -0.846 -2.444 8.094 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.145 -4.757 8.771 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.988 -2.925 6.501 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.026 -3.858 7.560 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.360 -1.434 8.298 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.108 -1.536 8.225 1.00 0.00 H new ATOM 734 N HIS A 49 -1.061 -4.835 5.665 1.00 0.00 N ATOM 735 CA HIS A 49 -0.822 -5.713 4.525 1.00 0.00 C ATOM 736 C HIS A 49 0.658 -6.067 4.414 1.00 0.00 C ATOM 737 O HIS A 49 1.084 -7.142 4.839 1.00 0.00 O ATOM 738 CB HIS A 49 -1.297 -5.048 3.233 1.00 0.00 C ATOM 739 CG HIS A 49 -2.782 -4.871 3.161 1.00 0.00 C ATOM 740 ND1 HIS A 49 -3.676 -5.816 3.621 1.00 0.00 N ATOM 741 CD2 HIS A 49 -3.531 -3.850 2.682 1.00 0.00 C ATOM 742 CE1 HIS A 49 -4.909 -5.384 3.426 1.00 0.00 C ATOM 743 NE2 HIS A 49 -4.849 -4.194 2.857 1.00 0.00 N ATOM 0 H HIS A 49 -0.657 -3.903 5.572 1.00 0.00 H new ATOM 0 HA HIS A 49 -1.387 -6.632 4.681 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.818 -4.073 3.139 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -0.969 -5.648 2.384 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -3.161 -2.935 2.244 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.813 -5.914 3.688 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -5.651 -3.623 2.591 1.00 0.00 H new ATOM 751 N VAL A 50 1.438 -5.157 3.839 1.00 0.00 N ATOM 752 CA VAL A 50 2.871 -5.373 3.673 1.00 0.00 C ATOM 753 C VAL A 50 3.486 -5.971 4.933 1.00 0.00 C ATOM 754 O VAL A 50 4.427 -6.761 4.863 1.00 0.00 O ATOM 755 CB VAL A 50 3.600 -4.061 3.330 1.00 0.00 C ATOM 756 CG1 VAL A 50 4.973 -4.026 3.985 1.00 0.00 C ATOM 757 CG2 VAL A 50 3.715 -3.893 1.823 1.00 0.00 C ATOM 0 H VAL A 50 1.102 -4.263 3.480 1.00 0.00 H new ATOM 0 HA VAL A 50 2.992 -6.073 2.846 1.00 0.00 H new ATOM 0 HB VAL A 50 3.016 -3.228 3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 50 5.473 -3.091 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.862 -4.096 5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.569 -4.865 3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.233 -2.960 1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.276 -4.729 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.718 -3.869 1.382 1.00 0.00 H new ATOM 767 N GLY A 51 2.948 -5.587 6.087 1.00 0.00 N ATOM 768 CA GLY A 51 3.457 -6.095 7.348 1.00 0.00 C ATOM 769 C GLY A 51 4.559 -5.226 7.920 1.00 0.00 C ATOM 770 O GLY A 51 4.509 -4.835 9.086 1.00 0.00 O ATOM 0 H GLY A 51 2.169 -4.934 6.171 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.640 -6.160 8.066 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.835 -7.107 7.203 1.00 0.00 H new ATOM 774 N GLY A 52 5.559 -4.922 7.098 1.00 0.00 N ATOM 775 CA GLY A 52 6.665 -4.097 7.548 1.00 0.00 C ATOM 776 C GLY A 52 8.010 -4.763 7.334 1.00 0.00 C ATOM 777 O GLY A 52 8.155 -5.667 6.511 1.00 0.00 O ATOM 0 H GLY A 52 5.623 -5.232 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.645 -3.146 7.015 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.539 -3.872 8.607 1.00 0.00 H new ATOM 781 N PRO A 53 9.024 -4.312 8.087 1.00 0.00 N ATOM 782 CA PRO A 53 10.382 -4.856 7.993 1.00 0.00 C ATOM 783 C PRO A 53 10.478 -6.276 8.541 1.00 0.00 C ATOM 784 O PRO A 53 11.544 -6.889 8.517 1.00 0.00 O ATOM 785 CB PRO A 53 11.209 -3.895 8.851 1.00 0.00 C ATOM 786 CG PRO A 53 10.235 -3.318 9.819 1.00 0.00 C ATOM 787 CD PRO A 53 8.924 -3.237 9.088 1.00 0.00 C ATOM 0 HA PRO A 53 10.721 -4.927 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 53 12.016 -4.418 9.365 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.670 -3.117 8.242 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.149 -3.945 10.707 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.556 -2.332 10.155 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.079 -3.391 9.760 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.785 -2.263 8.619 1.00 0.00 H new ATOM 795 N GLU A 54 9.356 -6.791 9.034 1.00 0.00 N ATOM 796 CA GLU A 54 9.315 -8.139 9.589 1.00 0.00 C ATOM 797 C GLU A 54 8.293 -9.000 8.851 1.00 0.00 C ATOM 798 O GLU A 54 7.400 -9.583 9.465 1.00 0.00 O ATOM 799 CB GLU A 54 8.976 -8.092 11.080 1.00 0.00 C ATOM 800 CG GLU A 54 8.063 -6.938 11.460 1.00 0.00 C ATOM 801 CD GLU A 54 7.469 -7.096 12.846 1.00 0.00 C ATOM 802 OE1 GLU A 54 8.238 -7.348 13.797 1.00 0.00 O ATOM 803 OE2 GLU A 54 6.234 -6.967 12.980 1.00 0.00 O ATOM 0 H GLU A 54 8.465 -6.296 9.060 1.00 0.00 H new ATOM 0 HA GLU A 54 10.301 -8.586 9.463 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.500 -9.030 11.366 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.901 -8.016 11.652 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.625 -6.005 11.414 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.257 -6.862 10.730 1.00 0.00 H new ATOM 810 N GLN A 55 8.432 -9.073 7.531 1.00 0.00 N ATOM 811 CA GLN A 55 7.521 -9.861 6.710 1.00 0.00 C ATOM 812 C GLN A 55 8.293 -10.760 5.749 1.00 0.00 C ATOM 813 O GLN A 55 9.420 -10.451 5.365 1.00 0.00 O ATOM 814 CB GLN A 55 6.584 -8.941 5.925 1.00 0.00 C ATOM 815 CG GLN A 55 5.183 -9.506 5.751 1.00 0.00 C ATOM 816 CD GLN A 55 4.789 -9.648 4.294 1.00 0.00 C ATOM 817 OE1 GLN A 55 3.686 -9.269 3.897 1.00 0.00 O ATOM 818 NE2 GLN A 55 5.690 -10.197 3.487 1.00 0.00 N ATOM 0 H GLN A 55 9.166 -8.596 7.008 1.00 0.00 H new ATOM 0 HA GLN A 55 6.929 -10.492 7.372 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.519 -7.981 6.436 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.015 -8.750 4.942 1.00 0.00 H new ATOM 0 HG2 GLN A 55 5.125 -10.481 6.236 1.00 0.00 H new ATOM 0 HG3 GLN A 55 4.468 -8.856 6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.592 -10.497 3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 55 5.480 -10.319 2.496 1.00 0.00 H new ATOM 827 N ASN A 56 7.677 -11.873 5.366 1.00 0.00 N ATOM 828 CA ASN A 56 8.307 -12.818 4.450 1.00 0.00 C ATOM 829 C ASN A 56 7.613 -12.804 3.091 1.00 0.00 C ATOM 830 O ASN A 56 6.478 -13.257 2.959 1.00 0.00 O ATOM 831 CB ASN A 56 8.273 -14.230 5.038 1.00 0.00 C ATOM 832 CG ASN A 56 9.090 -15.215 4.224 1.00 0.00 C ATOM 833 OD1 ASN A 56 9.661 -14.862 3.192 1.00 0.00 O ATOM 834 ND2 ASN A 56 9.150 -16.458 4.687 1.00 0.00 N ATOM 0 H ASN A 56 6.743 -12.143 5.675 1.00 0.00 H new ATOM 0 HA ASN A 56 9.345 -12.514 4.311 1.00 0.00 H new ATOM 0 HB2 ASN A 56 8.652 -14.204 6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.240 -14.574 5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.685 -17.165 4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.661 -16.706 5.547 1.00 0.00 H new ATOM 841 N ASN A 57 8.306 -12.280 2.085 1.00 0.00 N ATOM 842 CA ASN A 57 7.756 -12.207 0.736 1.00 0.00 C ATOM 843 C ASN A 57 6.833 -11.002 0.589 1.00 0.00 C ATOM 844 O ASN A 57 5.634 -11.088 0.857 1.00 0.00 O ATOM 845 CB ASN A 57 6.994 -13.491 0.403 1.00 0.00 C ATOM 846 CG ASN A 57 7.218 -13.942 -1.028 1.00 0.00 C ATOM 847 OD1 ASN A 57 6.269 -14.101 -1.796 1.00 0.00 O ATOM 848 ND2 ASN A 57 8.478 -14.150 -1.392 1.00 0.00 N ATOM 0 H ASN A 57 9.248 -11.900 2.178 1.00 0.00 H new ATOM 0 HA ASN A 57 8.586 -12.094 0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.307 -14.283 1.084 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.929 -13.331 0.568 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.691 -14.454 -2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.233 -14.005 -0.722 1.00 0.00 H new ATOM 855 N HIS A 58 7.399 -9.878 0.161 1.00 0.00 N ATOM 856 CA HIS A 58 6.626 -8.654 -0.022 1.00 0.00 C ATOM 857 C HIS A 58 6.109 -8.548 -1.454 1.00 0.00 C ATOM 858 O HIS A 58 6.888 -8.508 -2.405 1.00 0.00 O ATOM 859 CB HIS A 58 7.479 -7.432 0.316 1.00 0.00 C ATOM 860 CG HIS A 58 8.618 -7.733 1.241 1.00 0.00 C ATOM 861 ND1 HIS A 58 8.504 -7.688 2.614 1.00 0.00 N ATOM 862 CD2 HIS A 58 9.899 -8.087 0.983 1.00 0.00 C ATOM 863 CE1 HIS A 58 9.665 -7.999 3.161 1.00 0.00 C ATOM 864 NE2 HIS A 58 10.529 -8.246 2.193 1.00 0.00 N ATOM 0 H HIS A 58 8.390 -9.789 -0.066 1.00 0.00 H new ATOM 0 HA HIS A 58 5.771 -8.689 0.653 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.874 -7.008 -0.607 1.00 0.00 H new ATOM 0 HB3 HIS A 58 6.845 -6.671 0.770 1.00 0.00 H new ATOM 0 HD2 HIS A 58 10.343 -8.220 0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 58 9.873 -8.044 4.220 1.00 0.00 H new ATOM 0 HE2 HIS A 58 11.505 -8.512 2.323 1.00 0.00 H new ATOM 872 N VAL A 59 4.788 -8.505 -1.599 1.00 0.00 N ATOM 873 CA VAL A 59 4.166 -8.403 -2.914 1.00 0.00 C ATOM 874 C VAL A 59 3.064 -7.350 -2.920 1.00 0.00 C ATOM 875 O VAL A 59 2.365 -7.160 -1.924 1.00 0.00 O ATOM 876 CB VAL A 59 3.574 -9.753 -3.360 1.00 0.00 C ATOM 877 CG1 VAL A 59 2.949 -9.631 -4.741 1.00 0.00 C ATOM 878 CG2 VAL A 59 4.644 -10.835 -3.344 1.00 0.00 C ATOM 0 H VAL A 59 4.128 -8.539 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 59 4.949 -8.109 -3.613 1.00 0.00 H new ATOM 0 HB VAL A 59 2.791 -10.037 -2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.536 -10.594 -5.040 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.153 -8.887 -4.716 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.710 -9.324 -5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.208 -11.782 -3.662 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.450 -10.560 -4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.041 -10.939 -2.334 1.00 0.00 H new ATOM 888 N CYS A 60 2.912 -6.668 -4.050 1.00 0.00 N ATOM 889 CA CYS A 60 1.894 -5.633 -4.189 1.00 0.00 C ATOM 890 C CYS A 60 0.569 -6.232 -4.653 1.00 0.00 C ATOM 891 O CYS A 60 0.433 -6.647 -5.804 1.00 0.00 O ATOM 892 CB CYS A 60 2.357 -4.562 -5.178 1.00 0.00 C ATOM 893 SG CYS A 60 1.226 -3.141 -5.318 1.00 0.00 S ATOM 0 H CYS A 60 3.481 -6.813 -4.884 1.00 0.00 H new ATOM 0 HA CYS A 60 1.742 -5.174 -3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.340 -4.202 -4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.475 -5.017 -6.161 1.00 0.00 H new ATOM 0 HG CYS A 60 1.853 -2.053 -4.983 1.00 0.00 H new ATOM 898 N TYR A 61 -0.403 -6.274 -3.749 1.00 0.00 N ATOM 899 CA TYR A 61 -1.717 -6.823 -4.065 1.00 0.00 C ATOM 900 C TYR A 61 -2.737 -5.709 -4.275 1.00 0.00 C ATOM 901 O TYR A 61 -2.977 -4.895 -3.383 1.00 0.00 O ATOM 902 CB TYR A 61 -2.185 -7.754 -2.945 1.00 0.00 C ATOM 903 CG TYR A 61 -1.480 -9.092 -2.935 1.00 0.00 C ATOM 904 CD1 TYR A 61 -1.815 -10.083 -3.851 1.00 0.00 C ATOM 905 CD2 TYR A 61 -0.480 -9.366 -2.010 1.00 0.00 C ATOM 906 CE1 TYR A 61 -1.174 -11.306 -3.845 1.00 0.00 C ATOM 907 CE2 TYR A 61 0.167 -10.586 -1.998 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.184 -11.553 -2.917 1.00 0.00 C ATOM 909 OH TYR A 61 0.458 -12.770 -2.907 1.00 0.00 O ATOM 0 H TYR A 61 -0.306 -5.935 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 61 -1.633 -7.392 -4.991 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -2.027 -7.262 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.258 -7.919 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -2.589 -9.893 -4.579 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.204 -8.612 -1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -1.446 -12.065 -4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.943 -10.782 -1.273 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.014 -13.394 -3.497 1.00 0.00 H new ATOM 919 N TRP A 62 -3.335 -5.680 -5.461 1.00 0.00 N ATOM 920 CA TRP A 62 -4.331 -4.666 -5.790 1.00 0.00 C ATOM 921 C TRP A 62 -5.324 -5.193 -6.820 1.00 0.00 C ATOM 922 O TRP A 62 -5.115 -6.252 -7.411 1.00 0.00 O ATOM 923 CB TRP A 62 -3.648 -3.405 -6.321 1.00 0.00 C ATOM 924 CG TRP A 62 -4.417 -2.150 -6.038 1.00 0.00 C ATOM 925 CD1 TRP A 62 -4.998 -1.320 -6.955 1.00 0.00 C ATOM 926 CD2 TRP A 62 -4.686 -1.581 -4.752 1.00 0.00 C ATOM 927 NE1 TRP A 62 -5.612 -0.270 -6.315 1.00 0.00 N ATOM 928 CE2 TRP A 62 -5.436 -0.408 -4.964 1.00 0.00 C ATOM 929 CE3 TRP A 62 -4.369 -1.950 -3.442 1.00 0.00 C ATOM 930 CZ2 TRP A 62 -5.870 0.397 -3.914 1.00 0.00 C ATOM 931 CZ3 TRP A 62 -4.801 -1.150 -2.401 1.00 0.00 C ATOM 932 CH2 TRP A 62 -5.545 0.012 -2.642 1.00 0.00 C ATOM 0 H TRP A 62 -3.148 -6.346 -6.210 1.00 0.00 H new ATOM 0 HA TRP A 62 -4.877 -4.419 -4.879 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -2.656 -3.323 -5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -3.508 -3.502 -7.398 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -4.978 -1.467 -8.025 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -6.117 0.489 -6.772 1.00 0.00 H new ATOM 0 HE3 TRP A 62 -3.796 -2.845 -3.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -6.443 1.294 -4.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 -4.561 -1.425 -1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -5.869 0.616 -1.807 1.00 0.00 H new ATOM 943 N GLU A 63 -6.405 -4.448 -7.029 1.00 0.00 N ATOM 944 CA GLU A 63 -7.430 -4.842 -7.988 1.00 0.00 C ATOM 945 C GLU A 63 -7.015 -4.476 -9.410 1.00 0.00 C ATOM 946 O GLU A 63 -7.325 -5.192 -10.361 1.00 0.00 O ATOM 947 CB GLU A 63 -8.764 -4.174 -7.646 1.00 0.00 C ATOM 948 CG GLU A 63 -9.644 -3.917 -8.857 1.00 0.00 C ATOM 949 CD GLU A 63 -11.078 -3.599 -8.480 1.00 0.00 C ATOM 950 OE1 GLU A 63 -11.284 -2.710 -7.628 1.00 0.00 O ATOM 951 OE2 GLU A 63 -11.993 -4.241 -9.037 1.00 0.00 O ATOM 0 H GLU A 63 -6.593 -3.569 -6.547 1.00 0.00 H new ATOM 0 HA GLU A 63 -7.548 -5.924 -7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -9.306 -4.804 -6.941 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -8.568 -3.227 -7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.231 -3.088 -9.432 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -9.629 -4.793 -9.505 1.00 0.00 H new ATOM 958 N GLU A 64 -6.313 -3.355 -9.545 1.00 0.00 N ATOM 959 CA GLU A 64 -5.857 -2.893 -10.851 1.00 0.00 C ATOM 960 C GLU A 64 -4.405 -2.428 -10.787 1.00 0.00 C ATOM 961 O GLU A 64 -4.106 -1.257 -11.022 1.00 0.00 O ATOM 962 CB GLU A 64 -6.748 -1.754 -11.353 1.00 0.00 C ATOM 963 CG GLU A 64 -8.055 -2.229 -11.965 1.00 0.00 C ATOM 964 CD GLU A 64 -8.139 -1.944 -13.452 1.00 0.00 C ATOM 965 OE1 GLU A 64 -7.133 -2.164 -14.157 1.00 0.00 O ATOM 966 OE2 GLU A 64 -9.214 -1.502 -13.911 1.00 0.00 O ATOM 0 H GLU A 64 -6.048 -2.751 -8.767 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.922 -3.729 -11.547 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.968 -1.083 -10.523 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.199 -1.174 -12.095 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -8.162 -3.301 -11.797 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.888 -1.742 -11.458 1.00 0.00 H new ATOM 973 N CYS A 65 -3.507 -3.353 -10.466 1.00 0.00 N ATOM 974 CA CYS A 65 -2.087 -3.039 -10.369 1.00 0.00 C ATOM 975 C CYS A 65 -1.318 -3.632 -11.546 1.00 0.00 C ATOM 976 O CYS A 65 -1.620 -4.722 -12.032 1.00 0.00 O ATOM 977 CB CYS A 65 -1.515 -3.570 -9.053 1.00 0.00 C ATOM 978 SG CYS A 65 0.282 -3.869 -9.090 1.00 0.00 S ATOM 0 H CYS A 65 -3.738 -4.327 -10.269 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.977 -1.955 -10.394 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.738 -2.858 -8.259 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -2.022 -4.500 -8.798 1.00 0.00 H new ATOM 0 HG CYS A 65 0.776 -3.691 -7.901 1.00 0.00 H new ATOM 983 N PRO A 66 -0.299 -2.897 -12.017 1.00 0.00 N ATOM 984 CA PRO A 66 0.536 -3.330 -13.142 1.00 0.00 C ATOM 985 C PRO A 66 1.427 -4.513 -12.781 1.00 0.00 C ATOM 986 O PRO A 66 1.572 -5.454 -13.563 1.00 0.00 O ATOM 987 CB PRO A 66 1.386 -2.094 -13.448 1.00 0.00 C ATOM 988 CG PRO A 66 1.437 -1.342 -12.164 1.00 0.00 C ATOM 989 CD PRO A 66 0.118 -1.588 -11.486 1.00 0.00 C ATOM 0 HA PRO A 66 -0.063 -3.673 -13.986 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.385 -2.374 -13.783 1.00 0.00 H new ATOM 0 HB3 PRO A 66 0.940 -1.494 -14.241 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.265 -1.686 -11.543 1.00 0.00 H new ATOM 0 HG3 PRO A 66 1.592 -0.278 -12.341 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.221 -1.609 -10.401 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -0.607 -0.809 -11.722 1.00 0.00 H new ATOM 997 N ARG A 67 2.021 -4.461 -11.594 1.00 0.00 N ATOM 998 CA ARG A 67 2.898 -5.529 -11.130 1.00 0.00 C ATOM 999 C ARG A 67 2.097 -6.781 -10.788 1.00 0.00 C ATOM 1000 O ARG A 67 2.655 -7.869 -10.652 1.00 0.00 O ATOM 1001 CB ARG A 67 3.695 -5.070 -9.908 1.00 0.00 C ATOM 1002 CG ARG A 67 3.866 -3.562 -9.824 1.00 0.00 C ATOM 1003 CD ARG A 67 5.261 -3.185 -9.350 1.00 0.00 C ATOM 1004 NE ARG A 67 5.749 -1.969 -9.995 1.00 0.00 N ATOM 1005 CZ ARG A 67 6.299 -1.949 -11.204 1.00 0.00 C ATOM 1006 NH1 ARG A 67 6.430 -3.072 -11.895 1.00 0.00 N ATOM 1007 NH2 ARG A 67 6.719 -0.802 -11.723 1.00 0.00 N ATOM 0 H ARG A 67 1.911 -3.690 -10.935 1.00 0.00 H new ATOM 0 HA ARG A 67 3.591 -5.771 -11.936 1.00 0.00 H new ATOM 0 HB2 ARG A 67 3.195 -5.421 -9.006 1.00 0.00 H new ATOM 0 HB3 ARG A 67 4.679 -5.538 -9.930 1.00 0.00 H new ATOM 0 HG2 ARG A 67 3.681 -3.119 -10.802 1.00 0.00 H new ATOM 0 HG3 ARG A 67 3.124 -3.148 -9.141 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.250 -3.043 -8.269 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.948 -4.006 -9.557 1.00 0.00 H new ATOM 0 HE ARG A 67 5.663 -1.087 -9.490 1.00 0.00 H new ATOM 0 HH11 ARG A 67 6.108 -3.955 -11.499 1.00 0.00 H new ATOM 0 HH12 ARG A 67 6.853 -3.053 -12.823 1.00 0.00 H new ATOM 0 HH21 ARG A 67 6.619 0.064 -11.194 1.00 0.00 H new ATOM 0 HH22 ARG A 67 7.141 -0.787 -12.651 1.00 0.00 H new ATOM 1021 N GLU A 68 0.785 -6.618 -10.649 1.00 0.00 N ATOM 1022 CA GLU A 68 -0.093 -7.735 -10.321 1.00 0.00 C ATOM 1023 C GLU A 68 0.526 -8.613 -9.236 1.00 0.00 C ATOM 1024 O GLU A 68 0.238 -9.806 -9.149 1.00 0.00 O ATOM 1025 CB GLU A 68 -0.378 -8.573 -11.569 1.00 0.00 C ATOM 1026 CG GLU A 68 -0.843 -7.751 -12.760 1.00 0.00 C ATOM 1027 CD GLU A 68 -1.412 -8.609 -13.873 1.00 0.00 C ATOM 1028 OE1 GLU A 68 -2.510 -9.173 -13.685 1.00 0.00 O ATOM 1029 OE2 GLU A 68 -0.760 -8.716 -14.933 1.00 0.00 O ATOM 0 H GLU A 68 0.307 -5.724 -10.758 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.031 -7.328 -9.944 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.525 -9.118 -11.844 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -1.139 -9.316 -11.332 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -1.600 -7.039 -12.432 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.005 -7.171 -13.146 1.00 0.00 H new ATOM 1036 N GLY A 69 1.380 -8.012 -8.412 1.00 0.00 N ATOM 1037 CA GLY A 69 2.027 -8.753 -7.346 1.00 0.00 C ATOM 1038 C GLY A 69 3.313 -9.417 -7.798 1.00 0.00 C ATOM 1039 O GLY A 69 3.674 -10.487 -7.308 1.00 0.00 O ATOM 0 H GLY A 69 1.635 -7.026 -8.464 1.00 0.00 H new ATOM 0 HA2 GLY A 69 2.242 -8.078 -6.517 1.00 0.00 H new ATOM 0 HA3 GLY A 69 1.343 -9.513 -6.969 1.00 0.00 H new ATOM 1043 N LYS A 70 4.005 -8.782 -8.738 1.00 0.00 N ATOM 1044 CA LYS A 70 5.258 -9.317 -9.258 1.00 0.00 C ATOM 1045 C LYS A 70 6.283 -9.485 -8.141 1.00 0.00 C ATOM 1046 O LYS A 70 7.302 -10.154 -8.316 1.00 0.00 O ATOM 1047 CB LYS A 70 5.818 -8.396 -10.344 1.00 0.00 C ATOM 1048 CG LYS A 70 6.071 -9.099 -11.667 1.00 0.00 C ATOM 1049 CD LYS A 70 6.707 -8.164 -12.682 1.00 0.00 C ATOM 1050 CE LYS A 70 7.695 -8.900 -13.574 1.00 0.00 C ATOM 1051 NZ LYS A 70 7.018 -9.564 -14.722 1.00 0.00 N ATOM 0 H LYS A 70 3.719 -7.896 -9.155 1.00 0.00 H new ATOM 0 HA LYS A 70 5.054 -10.297 -9.691 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.121 -7.574 -10.506 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.751 -7.957 -9.991 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.722 -9.958 -11.505 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.130 -9.482 -12.063 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.930 -7.709 -13.296 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.218 -7.354 -12.162 1.00 0.00 H new ATOM 0 HE2 LYS A 70 8.439 -8.197 -13.948 1.00 0.00 H new ATOM 0 HE3 LYS A 70 8.229 -9.647 -12.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 7.725 -10.054 -15.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.325 -10.253 -14.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 6.530 -8.849 -15.298 1.00 0.00 H new ATOM 1065 N SER A 71 6.007 -8.873 -6.994 1.00 0.00 N ATOM 1066 CA SER A 71 6.907 -8.953 -5.849 1.00 0.00 C ATOM 1067 C SER A 71 8.131 -8.067 -6.057 1.00 0.00 C ATOM 1068 O SER A 71 8.521 -7.783 -7.190 1.00 0.00 O ATOM 1069 CB SER A 71 7.345 -10.401 -5.618 1.00 0.00 C ATOM 1070 OG SER A 71 6.300 -11.306 -5.929 1.00 0.00 O ATOM 0 H SER A 71 5.168 -8.316 -6.833 1.00 0.00 H new ATOM 0 HA SER A 71 6.369 -8.599 -4.970 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.217 -10.623 -6.233 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.646 -10.532 -4.579 1.00 0.00 H new ATOM 0 HG SER A 71 6.606 -12.224 -5.775 1.00 0.00 H new ATOM 1076 N PHE A 72 8.732 -7.631 -4.955 1.00 0.00 N ATOM 1077 CA PHE A 72 9.911 -6.775 -5.015 1.00 0.00 C ATOM 1078 C PHE A 72 11.116 -7.464 -4.381 1.00 0.00 C ATOM 1079 O PHE A 72 11.872 -8.165 -5.056 1.00 0.00 O ATOM 1080 CB PHE A 72 9.640 -5.446 -4.307 1.00 0.00 C ATOM 1081 CG PHE A 72 8.816 -4.490 -5.123 1.00 0.00 C ATOM 1082 CD1 PHE A 72 9.413 -3.679 -6.075 1.00 0.00 C ATOM 1083 CD2 PHE A 72 7.446 -4.403 -4.938 1.00 0.00 C ATOM 1084 CE1 PHE A 72 8.658 -2.799 -6.826 1.00 0.00 C ATOM 1085 CE2 PHE A 72 6.685 -3.525 -5.686 1.00 0.00 C ATOM 1086 CZ PHE A 72 7.292 -2.722 -6.632 1.00 0.00 C ATOM 0 H PHE A 72 8.422 -7.856 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 72 10.135 -6.581 -6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 72 9.128 -5.643 -3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 72 10.591 -4.974 -4.060 1.00 0.00 H new ATOM 0 HD1 PHE A 72 10.480 -3.736 -6.232 1.00 0.00 H new ATOM 0 HD2 PHE A 72 6.967 -5.029 -4.200 1.00 0.00 H new ATOM 0 HE1 PHE A 72 9.135 -2.172 -7.564 1.00 0.00 H new ATOM 0 HE2 PHE A 72 5.618 -3.467 -5.531 1.00 0.00 H new ATOM 0 HZ PHE A 72 6.700 -2.035 -7.219 1.00 0.00 H new ATOM 1096 N LYS A 73 11.290 -7.260 -3.080 1.00 0.00 N ATOM 1097 CA LYS A 73 12.402 -7.861 -2.352 1.00 0.00 C ATOM 1098 C LYS A 73 12.476 -7.320 -0.928 1.00 0.00 C ATOM 1099 O LYS A 73 12.564 -8.084 0.032 1.00 0.00 O ATOM 1100 CB LYS A 73 13.720 -7.592 -3.081 1.00 0.00 C ATOM 1101 CG LYS A 73 14.433 -8.854 -3.535 1.00 0.00 C ATOM 1102 CD LYS A 73 15.941 -8.725 -3.392 1.00 0.00 C ATOM 1103 CE LYS A 73 16.664 -9.239 -4.628 1.00 0.00 C ATOM 1104 NZ LYS A 73 17.814 -10.115 -4.273 1.00 0.00 N ATOM 0 H LYS A 73 10.675 -6.682 -2.507 1.00 0.00 H new ATOM 0 HA LYS A 73 12.234 -8.937 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 73 13.523 -6.964 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 73 14.381 -7.028 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 73 14.082 -9.702 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 73 14.182 -9.061 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 73 16.204 -7.681 -3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 73 16.274 -9.283 -2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 73 15.965 -9.794 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 73 17.019 -8.394 -5.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 18.280 -10.445 -5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 18.494 -9.579 -3.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 17.472 -10.934 -3.731 1.00 0.00 H new ATOM 1118 N ALA A 74 12.440 -5.998 -0.800 1.00 0.00 N ATOM 1119 CA ALA A 74 12.500 -5.355 0.507 1.00 0.00 C ATOM 1120 C ALA A 74 11.115 -4.903 0.961 1.00 0.00 C ATOM 1121 O ALA A 74 10.136 -5.037 0.227 1.00 0.00 O ATOM 1122 CB ALA A 74 13.457 -4.173 0.470 1.00 0.00 C ATOM 0 H ALA A 74 12.370 -5.351 -1.585 1.00 0.00 H new ATOM 0 HA ALA A 74 12.869 -6.085 1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 74 13.492 -3.702 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 74 14.454 -4.520 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 74 13.112 -3.448 -0.267 1.00 0.00 H new ATOM 1128 N LYS A 75 11.041 -4.369 2.175 1.00 0.00 N ATOM 1129 CA LYS A 75 9.777 -3.897 2.727 1.00 0.00 C ATOM 1130 C LYS A 75 9.465 -2.484 2.243 1.00 0.00 C ATOM 1131 O LYS A 75 8.310 -2.147 1.985 1.00 0.00 O ATOM 1132 CB LYS A 75 9.824 -3.924 4.257 1.00 0.00 C ATOM 1133 CG LYS A 75 11.103 -3.346 4.837 1.00 0.00 C ATOM 1134 CD LYS A 75 10.810 -2.280 5.880 1.00 0.00 C ATOM 1135 CE LYS A 75 9.871 -1.213 5.338 1.00 0.00 C ATOM 1136 NZ LYS A 75 10.340 0.160 5.674 1.00 0.00 N ATOM 0 H LYS A 75 11.842 -4.252 2.796 1.00 0.00 H new ATOM 0 HA LYS A 75 8.987 -4.563 2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.973 -3.366 4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.714 -4.954 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.693 -4.144 5.287 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.706 -2.917 4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.366 -2.744 6.761 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.743 -1.816 6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.791 -1.315 4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.872 -1.366 5.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.674 0.859 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.392 0.266 6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.282 0.315 5.262 1.00 0.00 H new ATOM 1150 N TYR A 76 10.503 -1.664 2.119 1.00 0.00 N ATOM 1151 CA TYR A 76 10.339 -0.288 1.666 1.00 0.00 C ATOM 1152 C TYR A 76 10.020 -0.239 0.175 1.00 0.00 C ATOM 1153 O TYR A 76 9.141 0.504 -0.261 1.00 0.00 O ATOM 1154 CB TYR A 76 11.605 0.520 1.955 1.00 0.00 C ATOM 1155 CG TYR A 76 12.875 -0.157 1.490 1.00 0.00 C ATOM 1156 CD1 TYR A 76 13.228 -0.167 0.147 1.00 0.00 C ATOM 1157 CD2 TYR A 76 13.720 -0.788 2.395 1.00 0.00 C ATOM 1158 CE1 TYR A 76 14.387 -0.785 -0.283 1.00 0.00 C ATOM 1159 CE2 TYR A 76 14.881 -1.407 1.975 1.00 0.00 C ATOM 1160 CZ TYR A 76 15.210 -1.403 0.635 1.00 0.00 C ATOM 1161 OH TYR A 76 16.365 -2.020 0.213 1.00 0.00 O ATOM 0 H TYR A 76 11.466 -1.928 2.326 1.00 0.00 H new ATOM 0 HA TYR A 76 9.503 0.150 2.212 1.00 0.00 H new ATOM 0 HB2 TYR A 76 11.523 1.493 1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 76 11.672 0.703 3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 76 12.586 0.317 -0.574 1.00 0.00 H new ATOM 0 HD2 TYR A 76 13.465 -0.794 3.444 1.00 0.00 H new ATOM 0 HE1 TYR A 76 14.647 -0.784 -1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 76 15.528 -1.892 2.691 1.00 0.00 H new ATOM 0 HH TYR A 76 16.831 -2.405 0.984 1.00 0.00 H new ATOM 1171 N LYS A 77 10.741 -1.039 -0.604 1.00 0.00 N ATOM 1172 CA LYS A 77 10.536 -1.091 -2.046 1.00 0.00 C ATOM 1173 C LYS A 77 9.065 -1.318 -2.379 1.00 0.00 C ATOM 1174 O LYS A 77 8.488 -0.609 -3.205 1.00 0.00 O ATOM 1175 CB LYS A 77 11.387 -2.203 -2.663 1.00 0.00 C ATOM 1176 CG LYS A 77 12.870 -1.881 -2.707 1.00 0.00 C ATOM 1177 CD LYS A 77 13.538 -2.491 -3.928 1.00 0.00 C ATOM 1178 CE LYS A 77 14.942 -2.981 -3.610 1.00 0.00 C ATOM 1179 NZ LYS A 77 15.505 -3.807 -4.713 1.00 0.00 N ATOM 0 H LYS A 77 11.473 -1.660 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 77 10.841 -0.133 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 77 11.240 -3.120 -2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.036 -2.398 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 77 13.008 -0.800 -2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 77 13.351 -2.255 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 77 12.936 -3.322 -4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 77 13.582 -1.751 -4.727 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.593 -2.125 -3.429 1.00 0.00 H new ATOM 0 HE3 LYS A 77 14.923 -3.567 -2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 16.463 -4.121 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.898 -4.637 -4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 15.548 -3.240 -5.584 1.00 0.00 H new ATOM 1193 N LEU A 78 8.462 -2.308 -1.730 1.00 0.00 N ATOM 1194 CA LEU A 78 7.057 -2.627 -1.956 1.00 0.00 C ATOM 1195 C LEU A 78 6.166 -1.437 -1.616 1.00 0.00 C ATOM 1196 O LEU A 78 5.320 -1.033 -2.414 1.00 0.00 O ATOM 1197 CB LEU A 78 6.648 -3.840 -1.118 1.00 0.00 C ATOM 1198 CG LEU A 78 5.161 -4.194 -1.131 1.00 0.00 C ATOM 1199 CD1 LEU A 78 4.610 -4.134 -2.547 1.00 0.00 C ATOM 1200 CD2 LEU A 78 4.935 -5.572 -0.526 1.00 0.00 C ATOM 0 H LEU A 78 8.924 -2.904 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 78 6.929 -2.862 -3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.210 -4.705 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 78 6.950 -3.662 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 78 4.628 -3.462 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.550 -4.389 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.737 -3.127 -2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.147 -4.843 -3.177 1.00 0.00 H new ATOM 0 HD21 LEU A 78 3.871 -5.807 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.481 -6.317 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.291 -5.580 0.504 1.00 0.00 H new ATOM 1212 N VAL A 79 6.365 -0.876 -0.427 1.00 0.00 N ATOM 1213 CA VAL A 79 5.582 0.271 0.017 1.00 0.00 C ATOM 1214 C VAL A 79 5.833 1.484 -0.871 1.00 0.00 C ATOM 1215 O VAL A 79 5.008 2.394 -0.943 1.00 0.00 O ATOM 1216 CB VAL A 79 5.908 0.641 1.477 1.00 0.00 C ATOM 1217 CG1 VAL A 79 5.589 2.105 1.740 1.00 0.00 C ATOM 1218 CG2 VAL A 79 5.147 -0.260 2.437 1.00 0.00 C ATOM 0 H VAL A 79 7.061 -1.197 0.245 1.00 0.00 H new ATOM 0 HA VAL A 79 4.533 -0.015 -0.052 1.00 0.00 H new ATOM 0 HB VAL A 79 6.975 0.491 1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 79 5.825 2.349 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 79 6.183 2.732 1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 79 4.530 2.285 1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 79 5.389 0.015 3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 79 4.076 -0.144 2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 79 5.430 -1.298 2.263 1.00 0.00 H new ATOM 1228 N ASN A 80 6.977 1.490 -1.547 1.00 0.00 N ATOM 1229 CA ASN A 80 7.337 2.592 -2.432 1.00 0.00 C ATOM 1230 C ASN A 80 6.397 2.655 -3.632 1.00 0.00 C ATOM 1231 O ASN A 80 5.874 3.718 -3.969 1.00 0.00 O ATOM 1232 CB ASN A 80 8.783 2.440 -2.909 1.00 0.00 C ATOM 1233 CG ASN A 80 9.719 3.430 -2.244 1.00 0.00 C ATOM 1234 OD1 ASN A 80 9.959 4.520 -2.764 1.00 0.00 O ATOM 1235 ND2 ASN A 80 10.253 3.054 -1.088 1.00 0.00 N ATOM 0 H ASN A 80 7.671 0.744 -1.499 1.00 0.00 H new ATOM 0 HA ASN A 80 7.243 3.522 -1.870 1.00 0.00 H new ATOM 0 HB2 ASN A 80 9.126 1.426 -2.703 1.00 0.00 H new ATOM 0 HB3 ASN A 80 8.822 2.577 -3.990 1.00 0.00 H new ATOM 0 HD21 ASN A 80 10.891 3.678 -0.594 1.00 0.00 H new ATOM 0 HD22 ASN A 80 10.026 2.141 -0.694 1.00 0.00 H new ATOM 1242 N HIS A 81 6.187 1.510 -4.273 1.00 0.00 N ATOM 1243 CA HIS A 81 5.309 1.434 -5.435 1.00 0.00 C ATOM 1244 C HIS A 81 3.850 1.608 -5.026 1.00 0.00 C ATOM 1245 O HIS A 81 3.068 2.244 -5.734 1.00 0.00 O ATOM 1246 CB HIS A 81 5.493 0.097 -6.153 1.00 0.00 C ATOM 1247 CG HIS A 81 4.352 -0.261 -7.055 1.00 0.00 C ATOM 1248 ND1 HIS A 81 3.961 0.522 -8.121 1.00 0.00 N ATOM 1249 CD2 HIS A 81 3.517 -1.326 -7.046 1.00 0.00 C ATOM 1250 CE1 HIS A 81 2.934 -0.045 -8.727 1.00 0.00 C ATOM 1251 NE2 HIS A 81 2.645 -1.169 -8.095 1.00 0.00 N ATOM 0 H HIS A 81 6.613 0.622 -4.007 1.00 0.00 H new ATOM 0 HA HIS A 81 5.576 2.243 -6.115 1.00 0.00 H new ATOM 0 HB2 HIS A 81 6.411 0.132 -6.739 1.00 0.00 H new ATOM 0 HB3 HIS A 81 5.619 -0.691 -5.410 1.00 0.00 H new ATOM 0 HD2 HIS A 81 3.533 -2.147 -6.344 1.00 0.00 H new ATOM 0 HE1 HIS A 81 2.418 0.344 -9.592 1.00 0.00 H new ATOM 0 HE2 HIS A 81 1.896 -1.815 -8.346 1.00 0.00 H new ATOM 1259 N ILE A 82 3.489 1.039 -3.880 1.00 0.00 N ATOM 1260 CA ILE A 82 2.124 1.132 -3.378 1.00 0.00 C ATOM 1261 C ILE A 82 1.613 2.567 -3.438 1.00 0.00 C ATOM 1262 O ILE A 82 0.442 2.807 -3.732 1.00 0.00 O ATOM 1263 CB ILE A 82 2.022 0.623 -1.928 1.00 0.00 C ATOM 1264 CG1 ILE A 82 2.222 -0.893 -1.881 1.00 0.00 C ATOM 1265 CG2 ILE A 82 0.679 1.005 -1.326 1.00 0.00 C ATOM 1266 CD1 ILE A 82 2.550 -1.417 -0.501 1.00 0.00 C ATOM 0 H ILE A 82 4.123 0.509 -3.282 1.00 0.00 H new ATOM 0 HA ILE A 82 1.508 0.502 -4.020 1.00 0.00 H new ATOM 0 HB ILE A 82 2.809 1.092 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 82 1.317 -1.382 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 82 3.025 -1.167 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 82 0.622 0.638 -0.301 1.00 0.00 H new ATOM 0 HG22 ILE A 82 0.574 2.090 -1.330 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -0.123 0.561 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 82 2.678 -2.499 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 82 3.472 -0.956 -0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 82 1.737 -1.175 0.183 1.00 0.00 H new ATOM 1278 N ARG A 83 2.499 3.517 -3.160 1.00 0.00 N ATOM 1279 CA ARG A 83 2.138 4.930 -3.184 1.00 0.00 C ATOM 1280 C ARG A 83 1.421 5.286 -4.483 1.00 0.00 C ATOM 1281 O ARG A 83 0.379 5.941 -4.470 1.00 0.00 O ATOM 1282 CB ARG A 83 3.385 5.800 -3.021 1.00 0.00 C ATOM 1283 CG ARG A 83 4.308 5.339 -1.905 1.00 0.00 C ATOM 1284 CD ARG A 83 5.411 6.352 -1.640 1.00 0.00 C ATOM 1285 NE ARG A 83 4.987 7.390 -0.705 1.00 0.00 N ATOM 1286 CZ ARG A 83 4.734 7.163 0.580 1.00 0.00 C ATOM 1287 NH1 ARG A 83 4.863 5.942 1.078 1.00 0.00 N ATOM 1288 NH2 ARG A 83 4.352 8.160 1.368 1.00 0.00 N ATOM 0 H ARG A 83 3.472 3.334 -2.915 1.00 0.00 H new ATOM 0 HA ARG A 83 1.460 5.120 -2.352 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.939 5.806 -3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 83 3.078 6.827 -2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 83 3.730 5.183 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 83 4.750 4.379 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 83 6.286 5.839 -1.240 1.00 0.00 H new ATOM 0 HD3 ARG A 83 5.714 6.813 -2.580 1.00 0.00 H new ATOM 0 HE ARG A 83 4.879 8.341 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 83 5.157 5.174 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 83 4.668 5.770 2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 83 4.252 9.101 0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 83 4.158 7.985 2.354 1.00 0.00 H new ATOM 1302 N VAL A 84 1.988 4.851 -5.604 1.00 0.00 N ATOM 1303 CA VAL A 84 1.404 5.123 -6.912 1.00 0.00 C ATOM 1304 C VAL A 84 -0.086 4.801 -6.926 1.00 0.00 C ATOM 1305 O VAL A 84 -0.875 5.492 -7.571 1.00 0.00 O ATOM 1306 CB VAL A 84 2.104 4.313 -8.019 1.00 0.00 C ATOM 1307 CG1 VAL A 84 1.441 2.954 -8.186 1.00 0.00 C ATOM 1308 CG2 VAL A 84 2.095 5.084 -9.330 1.00 0.00 C ATOM 0 H VAL A 84 2.851 4.309 -5.632 1.00 0.00 H new ATOM 0 HA VAL A 84 1.545 6.186 -7.107 1.00 0.00 H new ATOM 0 HB VAL A 84 3.141 4.151 -7.726 1.00 0.00 H new ATOM 0 HG11 VAL A 84 1.949 2.396 -8.972 1.00 0.00 H new ATOM 0 HG12 VAL A 84 1.504 2.401 -7.249 1.00 0.00 H new ATOM 0 HG13 VAL A 84 0.394 3.091 -8.456 1.00 0.00 H new ATOM 0 HG21 VAL A 84 2.594 4.497 -10.101 1.00 0.00 H new ATOM 0 HG22 VAL A 84 1.065 5.278 -9.631 1.00 0.00 H new ATOM 0 HG23 VAL A 84 2.619 6.031 -9.199 1.00 0.00 H new ATOM 1318 N HIS A 85 -0.465 3.748 -6.210 1.00 0.00 N ATOM 1319 CA HIS A 85 -1.862 3.334 -6.139 1.00 0.00 C ATOM 1320 C HIS A 85 -2.661 4.272 -5.239 1.00 0.00 C ATOM 1321 O HIS A 85 -3.720 4.767 -5.625 1.00 0.00 O ATOM 1322 CB HIS A 85 -1.965 1.900 -5.619 1.00 0.00 C ATOM 1323 CG HIS A 85 -1.261 0.898 -6.482 1.00 0.00 C ATOM 1324 ND1 HIS A 85 -0.866 1.165 -7.776 1.00 0.00 N ATOM 1325 CD2 HIS A 85 -0.881 -0.376 -6.229 1.00 0.00 C ATOM 1326 CE1 HIS A 85 -0.274 0.098 -8.282 1.00 0.00 C ATOM 1327 NE2 HIS A 85 -0.270 -0.851 -7.364 1.00 0.00 N ATOM 0 H HIS A 85 0.175 3.165 -5.671 1.00 0.00 H new ATOM 0 HA HIS A 85 -2.280 3.379 -7.145 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -1.549 1.856 -4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -3.017 1.625 -5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -1.030 -0.918 -5.307 1.00 0.00 H new ATOM 0 HE1 HIS A 85 0.137 0.016 -9.277 1.00 0.00 H new ATOM 0 HE2 HIS A 85 0.123 -1.785 -7.479 1.00 0.00 H new ATOM 1335 N THR A 86 -2.147 4.512 -4.037 1.00 0.00 N ATOM 1336 CA THR A 86 -2.814 5.388 -3.082 1.00 0.00 C ATOM 1337 C THR A 86 -3.058 6.769 -3.680 1.00 0.00 C ATOM 1338 O THR A 86 -4.105 7.375 -3.459 1.00 0.00 O ATOM 1339 CB THR A 86 -1.990 5.540 -1.789 1.00 0.00 C ATOM 1340 OG1 THR A 86 -0.637 5.887 -2.108 1.00 0.00 O ATOM 1341 CG2 THR A 86 -2.011 4.252 -0.979 1.00 0.00 C ATOM 0 H THR A 86 -1.271 4.112 -3.702 1.00 0.00 H new ATOM 0 HA THR A 86 -3.771 4.924 -2.843 1.00 0.00 H new ATOM 0 HB THR A 86 -2.437 6.334 -1.191 1.00 0.00 H new ATOM 0 HG1 THR A 86 -0.544 5.984 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 86 -1.423 4.384 -0.071 1.00 0.00 H new ATOM 0 HG22 THR A 86 -3.039 4.006 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 86 -1.586 3.442 -1.572 1.00 0.00 H new ATOM 1349 N GLY A 87 -2.084 7.260 -4.441 1.00 0.00 N ATOM 1350 CA GLY A 87 -2.214 8.566 -5.060 1.00 0.00 C ATOM 1351 C GLY A 87 -1.275 9.590 -4.455 1.00 0.00 C ATOM 1352 O GLY A 87 -1.079 10.668 -5.015 1.00 0.00 O ATOM 0 H GLY A 87 -1.208 6.777 -4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -2.014 8.480 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -3.242 8.914 -4.955 1.00 0.00 H new ATOM 1356 N GLU A 88 -0.695 9.254 -3.307 1.00 0.00 N ATOM 1357 CA GLU A 88 0.226 10.155 -2.625 1.00 0.00 C ATOM 1358 C GLU A 88 1.456 10.430 -3.485 1.00 0.00 C ATOM 1359 O GLU A 88 1.386 10.409 -4.714 1.00 0.00 O ATOM 1360 CB GLU A 88 0.652 9.562 -1.280 1.00 0.00 C ATOM 1361 CG GLU A 88 0.904 10.608 -0.206 1.00 0.00 C ATOM 1362 CD GLU A 88 1.088 12.000 -0.779 1.00 0.00 C ATOM 1363 OE1 GLU A 88 0.075 12.710 -0.946 1.00 0.00 O ATOM 1364 OE2 GLU A 88 2.244 12.378 -1.061 1.00 0.00 O ATOM 0 H GLU A 88 -0.847 8.365 -2.830 1.00 0.00 H new ATOM 0 HA GLU A 88 -0.291 11.098 -2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -0.121 8.877 -0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 88 1.559 8.974 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU A 88 0.068 10.615 0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 88 1.792 10.333 0.363 1.00 0.00 H new