USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 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 31 CYS SG : rot 153:sc= -1.98! USER MOD Set 1.2: A 34 CYS SG : rot 166:sc= -2.79 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.187 K(o=-6.2,f=-8) USER MOD Set 1.4: A 59 CYS SG : rot -157:sc= -1.6 USER MOD Set 2.1: A 18 HIS :FLIP no HD1:sc= -2.37 F(o=-4.8!,f=-3.6) USER MOD Set 2.2: A 48 CYS SG : rot -129:sc= 0.729 USER MOD Set 2.3: A 51 CYS SG : rot -50:sc= -0.539 USER MOD Set 2.4: A 68 CYS SG : rot 56:sc= -1.39 USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= -0.45 (180deg=-0.462) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.032 X(o=-0.032,f=-0.0027) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 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 37 MET CE :methyl 167:sc= 0 (180deg=-0.302) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.144 F(o=-0.72,f=-0.14) USER MOD Single : A 42 ASN : amide:sc= -0.0231 K(o=-0.023,f=-1.2!) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= 0.00864 (180deg=0.00311) USER MOD Single : A 49 LYS NZ :NH3+ 156:sc= -0.0645 (180deg=-0.405) USER MOD Single : A 50 ASN : amide:sc=-0.00155 X(o=-0.0015,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 174:sc= 0.00294 (180deg=-0.00551) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -3.8! C(o=-3.8!,f=-3.9!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 60 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.3) USER MOD Single : A 61 SER OG : rot -74:sc= 0.868 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.0825 X(o=-0.082,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -4.044 4.694 7.560 1.00 0.00 N ATOM 193 CA LYS A 16 -5.182 3.915 8.033 1.00 0.00 C ATOM 194 C LYS A 16 -5.555 2.831 7.026 1.00 0.00 C ATOM 195 O LYS A 16 -6.132 3.101 5.972 1.00 0.00 O ATOM 196 CB LYS A 16 -6.384 4.829 8.283 1.00 0.00 C ATOM 197 CG LYS A 16 -7.620 4.091 8.766 1.00 0.00 C ATOM 198 CD LYS A 16 -7.520 3.742 10.241 1.00 0.00 C ATOM 199 CE LYS A 16 -8.875 3.362 10.818 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.141 1.902 10.694 1.00 0.00 N ATOM 0 HA LYS A 16 -4.898 3.435 8.969 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.109 5.582 9.021 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.625 5.359 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.503 4.708 8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.751 3.179 8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.822 2.915 10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.115 4.592 10.790 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.916 3.651 11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.658 3.919 10.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.998 1.752 10.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.332 1.440 10.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.279 1.493 11.640 1.00 0.00 H new ATOM 214 N PRO A 17 -5.221 1.575 7.356 1.00 0.00 N ATOM 215 CA PRO A 17 -5.513 0.426 6.495 1.00 0.00 C ATOM 216 C PRO A 17 -7.005 0.115 6.429 1.00 0.00 C ATOM 217 O PRO A 17 -7.683 0.056 7.455 1.00 0.00 O ATOM 218 CB PRO A 17 -4.758 -0.723 7.168 1.00 0.00 C ATOM 219 CG PRO A 17 -4.649 -0.319 8.598 1.00 0.00 C ATOM 220 CD PRO A 17 -4.532 1.180 8.597 1.00 0.00 C ATOM 0 HA PRO A 17 -5.213 0.605 5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.296 -1.665 7.063 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.774 -0.866 6.721 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.524 -0.642 9.162 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.779 -0.778 9.068 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.003 1.620 9.476 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.491 1.502 8.598 1.00 0.00 H new ATOM 228 N HIS A 18 -7.510 -0.082 5.216 1.00 0.00 N ATOM 229 CA HIS A 18 -8.923 -0.388 5.016 1.00 0.00 C ATOM 230 C HIS A 18 -9.384 -1.479 5.978 1.00 0.00 C ATOM 231 O HIS A 18 -8.785 -2.552 6.049 1.00 0.00 O ATOM 232 CB HIS A 18 -9.173 -0.826 3.573 1.00 0.00 C ATOM 233 CG HIS A 18 -8.918 0.254 2.567 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.796 0.582 1.884 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.885 1.149 2.162 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.103 1.656 1.087 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.370 1.979 1.272 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.963 -0.035 4.356 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.497 0.516 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.536 -1.681 3.346 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.205 -1.164 3.478 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.905 1.169 2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.419 2.156 0.417 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.866 2.739 0.807 1.00 0.00 H new ATOM 245 N LYS A 19 -10.451 -1.196 6.718 1.00 0.00 N ATOM 246 CA LYS A 19 -10.993 -2.152 7.675 1.00 0.00 C ATOM 247 C LYS A 19 -12.255 -2.813 7.129 1.00 0.00 C ATOM 248 O LYS A 19 -13.334 -2.220 7.142 1.00 0.00 O ATOM 249 CB LYS A 19 -11.303 -1.456 9.003 1.00 0.00 C ATOM 250 CG LYS A 19 -10.079 -1.234 9.873 1.00 0.00 C ATOM 251 CD LYS A 19 -9.816 -2.424 10.780 1.00 0.00 C ATOM 252 CE LYS A 19 -8.902 -3.442 10.114 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.109 -4.211 11.112 1.00 0.00 N ATOM 0 H LYS A 19 -10.957 -0.312 6.673 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.243 -2.925 7.843 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.772 -0.494 8.798 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.028 -2.053 9.556 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.209 -1.058 9.240 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.219 -0.338 10.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.363 -2.081 11.710 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.761 -2.899 11.042 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.500 -4.130 9.516 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.226 -2.930 9.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.499 -4.894 10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.520 -3.557 11.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.754 -4.720 11.750 1.00 0.00 H new ATOM 267 N PHE A 20 -12.113 -4.045 6.652 1.00 0.00 N ATOM 268 CA PHE A 20 -13.241 -4.787 6.102 1.00 0.00 C ATOM 269 C PHE A 20 -13.826 -5.737 7.143 1.00 0.00 C ATOM 270 O PHE A 20 -13.236 -5.960 8.200 1.00 0.00 O ATOM 271 CB PHE A 20 -12.807 -5.573 4.864 1.00 0.00 C ATOM 272 CG PHE A 20 -11.741 -4.885 4.060 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.071 -3.889 3.155 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.409 -5.235 4.208 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.093 -3.254 2.414 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.426 -4.603 3.471 1.00 0.00 C ATOM 277 CZ PHE A 20 -9.768 -3.612 2.572 1.00 0.00 C ATOM 0 H PHE A 20 -11.227 -4.551 6.635 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.011 -4.070 5.817 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.442 -6.552 5.175 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.676 -5.744 4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.105 -3.606 3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.136 -6.011 4.908 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.364 -2.479 1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.391 -4.884 3.598 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.001 -3.118 1.994 1.00 0.00 H new ATOM 287 N LYS A 21 -14.993 -6.296 6.836 1.00 0.00 N ATOM 288 CA LYS A 21 -15.660 -7.223 7.742 1.00 0.00 C ATOM 289 C LYS A 21 -16.610 -8.140 6.979 1.00 0.00 C ATOM 290 O LYS A 21 -17.299 -7.707 6.056 1.00 0.00 O ATOM 291 CB LYS A 21 -16.430 -6.453 8.817 1.00 0.00 C ATOM 292 CG LYS A 21 -16.919 -7.326 9.959 1.00 0.00 C ATOM 293 CD LYS A 21 -15.853 -7.491 11.030 1.00 0.00 C ATOM 294 CE LYS A 21 -16.470 -7.793 12.387 1.00 0.00 C ATOM 295 NZ LYS A 21 -16.905 -9.213 12.495 1.00 0.00 N ATOM 0 H LYS A 21 -15.496 -6.122 5.966 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.897 -7.837 8.221 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.789 -5.669 9.219 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.286 -5.960 8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.813 -6.884 10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.204 -8.305 9.574 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.175 -8.297 10.749 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.256 -6.581 11.095 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.746 -7.574 13.172 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -17.325 -7.138 12.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.320 -9.378 13.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.615 -9.415 11.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.084 -9.838 12.364 1.00 0.00 H new ATOM 309 N ASP A 22 -16.642 -9.409 7.372 1.00 0.00 N ATOM 310 CA ASP A 22 -17.510 -10.387 6.726 1.00 0.00 C ATOM 311 C ASP A 22 -18.961 -9.916 6.735 1.00 0.00 C ATOM 312 O ASP A 22 -19.639 -9.978 7.761 1.00 0.00 O ATOM 313 CB ASP A 22 -17.397 -11.742 7.427 1.00 0.00 C ATOM 314 CG ASP A 22 -17.341 -11.610 8.937 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.967 -10.673 9.474 1.00 0.00 O ATOM 316 OD2 ASP A 22 -16.670 -12.444 9.581 1.00 0.00 O ATOM 0 H ASP A 22 -16.077 -9.784 8.134 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.188 -10.494 5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -18.249 -12.363 7.151 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.502 -12.256 7.077 1.00 0.00 H new ATOM 321 N HIS A 23 -19.431 -9.442 5.586 1.00 0.00 N ATOM 322 CA HIS A 23 -20.802 -8.959 5.461 1.00 0.00 C ATOM 323 C HIS A 23 -21.431 -9.441 4.157 1.00 0.00 C ATOM 324 O HIS A 23 -20.784 -9.448 3.109 1.00 0.00 O ATOM 325 CB HIS A 23 -20.834 -7.432 5.523 1.00 0.00 C ATOM 326 CG HIS A 23 -22.110 -6.882 6.083 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.152 -6.035 7.170 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.396 -7.062 5.698 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.408 -5.719 7.431 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.182 -6.329 6.552 1.00 0.00 N ATOM 0 H HIS A 23 -18.883 -9.382 4.728 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.380 -9.361 6.293 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.000 -7.084 6.132 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.685 -7.033 4.520 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -23.739 -7.669 4.873 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -23.744 -5.072 8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.199 -6.266 6.514 1.00 0.00 H new ATOM 338 N PHE A 24 -22.695 -9.843 4.229 1.00 0.00 N ATOM 339 CA PHE A 24 -23.411 -10.328 3.055 1.00 0.00 C ATOM 340 C PHE A 24 -24.092 -9.177 2.319 1.00 0.00 C ATOM 341 O PHE A 24 -25.049 -8.585 2.820 1.00 0.00 O ATOM 342 CB PHE A 24 -24.451 -11.374 3.461 1.00 0.00 C ATOM 343 CG PHE A 24 -23.849 -12.636 4.011 1.00 0.00 C ATOM 344 CD1 PHE A 24 -22.987 -13.400 3.241 1.00 0.00 C ATOM 345 CD2 PHE A 24 -24.143 -13.056 5.297 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.432 -14.562 3.744 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.591 -14.217 5.806 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.733 -14.970 5.029 1.00 0.00 C ATOM 0 H PHE A 24 -23.245 -9.843 5.088 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.686 -10.788 2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.116 -10.942 4.209 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.064 -11.621 2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -22.746 -13.084 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.812 -12.470 5.910 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -21.764 -15.150 3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.831 -14.535 6.810 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.298 -15.876 5.425 1.00 0.00 H new ATOM 358 N PHE A 25 -23.592 -8.865 1.129 1.00 0.00 N ATOM 359 CA PHE A 25 -24.150 -7.784 0.324 1.00 0.00 C ATOM 360 C PHE A 25 -25.511 -8.176 -0.244 1.00 0.00 C ATOM 361 O PHE A 25 -25.617 -9.101 -1.050 1.00 0.00 O ATOM 362 CB PHE A 25 -23.194 -7.422 -0.815 1.00 0.00 C ATOM 363 CG PHE A 25 -21.799 -7.115 -0.352 1.00 0.00 C ATOM 364 CD1 PHE A 25 -20.907 -8.138 -0.071 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.379 -5.804 -0.196 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.622 -7.859 0.355 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.095 -5.519 0.229 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.216 -6.547 0.506 1.00 0.00 C ATOM 0 H PHE A 25 -22.801 -9.345 0.700 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.282 -6.915 0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.159 -8.248 -1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.589 -6.558 -1.350 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.220 -9.165 -0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.063 -4.995 -0.409 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -18.936 -8.665 0.570 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.779 -4.493 0.344 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.213 -6.326 0.840 1.00 0.00 H new ATOM 378 N LYS A 26 -26.550 -7.466 0.182 1.00 0.00 N ATOM 379 CA LYS A 26 -27.905 -7.737 -0.283 1.00 0.00 C ATOM 380 C LYS A 26 -27.948 -7.836 -1.804 1.00 0.00 C ATOM 381 O LYS A 26 -28.707 -8.628 -2.364 1.00 0.00 O ATOM 382 CB LYS A 26 -28.859 -6.640 0.195 1.00 0.00 C ATOM 383 CG LYS A 26 -29.259 -6.775 1.654 1.00 0.00 C ATOM 384 CD LYS A 26 -30.272 -7.889 1.854 1.00 0.00 C ATOM 385 CE LYS A 26 -30.493 -8.184 3.330 1.00 0.00 C ATOM 386 NZ LYS A 26 -31.141 -7.042 4.032 1.00 0.00 N ATOM 0 H LYS A 26 -26.479 -6.698 0.849 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.222 -8.693 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.387 -5.669 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.757 -6.657 -0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -28.374 -6.974 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -29.679 -5.833 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.219 -7.608 1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.926 -8.791 1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -31.114 -9.074 3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -29.537 -8.406 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -31.275 -7.282 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -30.537 -6.199 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -32.065 -6.846 3.597 1.00 0.00 H new ATOM 400 N LYS A 27 -27.128 -7.029 -2.469 1.00 0.00 N ATOM 401 CA LYS A 27 -27.070 -7.027 -3.926 1.00 0.00 C ATOM 402 C LYS A 27 -25.639 -7.231 -4.414 1.00 0.00 C ATOM 403 O LYS A 27 -24.671 -6.915 -3.722 1.00 0.00 O ATOM 404 CB LYS A 27 -27.626 -5.712 -4.477 1.00 0.00 C ATOM 405 CG LYS A 27 -29.104 -5.510 -4.193 1.00 0.00 C ATOM 406 CD LYS A 27 -29.964 -6.459 -5.010 1.00 0.00 C ATOM 407 CE LYS A 27 -30.040 -6.030 -6.467 1.00 0.00 C ATOM 408 NZ LYS A 27 -30.306 -7.182 -7.372 1.00 0.00 N ATOM 0 H LYS A 27 -26.494 -6.367 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.680 -7.853 -4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.065 -4.882 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.464 -5.682 -5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -29.296 -5.666 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.381 -4.480 -4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -29.555 -7.467 -4.948 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -30.968 -6.496 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -30.828 -5.286 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -29.104 -5.552 -6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -30.350 -6.848 -8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -29.542 -7.881 -7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -31.212 -7.623 -7.115 1.00 0.00 H new ATOM 422 N PRO A 28 -25.501 -7.770 -5.634 1.00 0.00 N ATOM 423 CA PRO A 28 -24.192 -8.026 -6.242 1.00 0.00 C ATOM 424 C PRO A 28 -23.467 -6.739 -6.621 1.00 0.00 C ATOM 425 O PRO A 28 -23.791 -6.104 -7.625 1.00 0.00 O ATOM 426 CB PRO A 28 -24.535 -8.835 -7.495 1.00 0.00 C ATOM 427 CG PRO A 28 -25.933 -8.443 -7.829 1.00 0.00 C ATOM 428 CD PRO A 28 -26.611 -8.171 -6.514 1.00 0.00 C ATOM 0 HA PRO A 28 -23.518 -8.540 -5.557 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -23.853 -8.605 -8.314 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.458 -9.906 -7.308 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -25.949 -7.559 -8.467 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.442 -9.238 -8.374 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.358 -7.382 -6.603 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.124 -9.055 -6.136 1.00 0.00 H new ATOM 436 N LYS A 29 -22.483 -6.359 -5.812 1.00 0.00 N ATOM 437 CA LYS A 29 -21.710 -5.149 -6.063 1.00 0.00 C ATOM 438 C LYS A 29 -20.492 -5.451 -6.930 1.00 0.00 C ATOM 439 O LYS A 29 -20.155 -6.612 -7.160 1.00 0.00 O ATOM 440 CB LYS A 29 -21.265 -4.520 -4.740 1.00 0.00 C ATOM 441 CG LYS A 29 -22.397 -3.870 -3.964 1.00 0.00 C ATOM 442 CD LYS A 29 -22.549 -2.402 -4.325 1.00 0.00 C ATOM 443 CE LYS A 29 -23.094 -1.594 -3.157 1.00 0.00 C ATOM 444 NZ LYS A 29 -22.971 -0.128 -3.391 1.00 0.00 N ATOM 0 H LYS A 29 -22.202 -6.872 -4.977 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.348 -4.445 -6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.804 -5.288 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.498 -3.772 -4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.330 -4.395 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.208 -3.965 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.583 -1.999 -4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.218 -2.304 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -24.141 -1.849 -2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -22.557 -1.863 -2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.353 0.387 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.969 0.120 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.504 0.133 -4.245 1.00 0.00 H new ATOM 458 N PHE A 30 -19.835 -4.398 -7.406 1.00 0.00 N ATOM 459 CA PHE A 30 -18.654 -4.551 -8.247 1.00 0.00 C ATOM 460 C PHE A 30 -17.387 -4.193 -7.476 1.00 0.00 C ATOM 461 O PHE A 30 -17.287 -3.116 -6.889 1.00 0.00 O ATOM 462 CB PHE A 30 -18.772 -3.671 -9.493 1.00 0.00 C ATOM 463 CG PHE A 30 -19.592 -4.290 -10.589 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.945 -4.527 -10.409 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.011 -4.633 -11.798 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.702 -5.097 -11.415 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.763 -5.203 -12.809 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.111 -5.434 -12.617 1.00 0.00 C ATOM 0 H PHE A 30 -20.101 -3.430 -7.224 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.589 -5.595 -8.553 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.217 -2.716 -9.213 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.773 -3.458 -9.874 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.413 -4.263 -9.472 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.957 -4.453 -11.953 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.755 -5.279 -11.261 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.297 -5.467 -13.747 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.702 -5.877 -13.405 1.00 0.00 H new ATOM 478 N CYS A 31 -16.421 -5.106 -7.481 1.00 0.00 N ATOM 479 CA CYS A 31 -15.160 -4.889 -6.782 1.00 0.00 C ATOM 480 C CYS A 31 -14.499 -3.592 -7.241 1.00 0.00 C ATOM 481 O CYS A 31 -14.873 -3.022 -8.266 1.00 0.00 O ATOM 482 CB CYS A 31 -14.213 -6.067 -7.017 1.00 0.00 C ATOM 483 SG CYS A 31 -14.504 -7.486 -5.912 1.00 0.00 S ATOM 0 H CYS A 31 -16.488 -6.003 -7.962 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.374 -4.810 -5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.312 -6.399 -8.051 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.186 -5.725 -6.889 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.109 -8.579 -6.496 1.00 0.00 H new ATOM 488 N ASP A 32 -13.516 -3.133 -6.476 1.00 0.00 N ATOM 489 CA ASP A 32 -12.801 -1.905 -6.804 1.00 0.00 C ATOM 490 C ASP A 32 -11.395 -2.212 -7.310 1.00 0.00 C ATOM 491 O ASP A 32 -10.732 -1.353 -7.891 1.00 0.00 O ATOM 492 CB ASP A 32 -12.728 -0.990 -5.580 1.00 0.00 C ATOM 493 CG ASP A 32 -12.650 0.477 -5.958 1.00 0.00 C ATOM 494 OD1 ASP A 32 -13.091 0.826 -7.072 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.148 1.275 -5.139 1.00 0.00 O ATOM 0 H ASP A 32 -13.195 -3.593 -5.624 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.349 -1.396 -7.597 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.605 -1.155 -4.954 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.856 -1.255 -4.983 1.00 0.00 H new ATOM 500 N VAL A 33 -10.946 -3.443 -7.083 1.00 0.00 N ATOM 501 CA VAL A 33 -9.619 -3.864 -7.516 1.00 0.00 C ATOM 502 C VAL A 33 -9.696 -4.706 -8.784 1.00 0.00 C ATOM 503 O VAL A 33 -9.096 -4.367 -9.805 1.00 0.00 O ATOM 504 CB VAL A 33 -8.902 -4.673 -6.419 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.494 -5.040 -6.861 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.873 -3.891 -5.114 1.00 0.00 C ATOM 0 H VAL A 33 -11.482 -4.165 -6.602 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.050 -2.957 -7.720 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.457 -5.596 -6.251 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.003 -5.611 -6.073 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.543 -5.641 -7.769 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.926 -4.131 -7.058 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.363 -4.477 -4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.342 -2.951 -5.265 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.893 -3.684 -4.791 1.00 0.00 H new ATOM 516 N CYS A 34 -10.439 -5.805 -8.714 1.00 0.00 N ATOM 517 CA CYS A 34 -10.596 -6.698 -9.856 1.00 0.00 C ATOM 518 C CYS A 34 -11.672 -6.181 -10.806 1.00 0.00 C ATOM 519 O CYS A 34 -11.576 -6.351 -12.021 1.00 0.00 O ATOM 520 CB CYS A 34 -10.952 -8.108 -9.383 1.00 0.00 C ATOM 521 SG CYS A 34 -12.683 -8.297 -8.845 1.00 0.00 S ATOM 0 H CYS A 34 -10.943 -6.099 -7.877 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.648 -6.731 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.755 -8.812 -10.192 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.294 -8.380 -8.557 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.972 -9.561 -8.749 1.00 0.00 H new ATOM 526 N ALA A 35 -12.697 -5.549 -10.243 1.00 0.00 N ATOM 527 CA ALA A 35 -13.790 -5.005 -11.039 1.00 0.00 C ATOM 528 C ALA A 35 -14.695 -6.116 -11.560 1.00 0.00 C ATOM 529 O ALA A 35 -15.122 -6.092 -12.714 1.00 0.00 O ATOM 530 CB ALA A 35 -13.242 -4.183 -12.196 1.00 0.00 C ATOM 0 H ALA A 35 -12.793 -5.401 -9.238 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.386 -4.357 -10.397 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.069 -3.783 -12.782 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.642 -3.361 -11.806 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.621 -4.816 -12.830 1.00 0.00 H new ATOM 536 N ARG A 36 -14.984 -7.089 -10.702 1.00 0.00 N ATOM 537 CA ARG A 36 -15.837 -8.210 -11.076 1.00 0.00 C ATOM 538 C ARG A 36 -17.003 -8.355 -10.102 1.00 0.00 C ATOM 539 O ARG A 36 -16.804 -8.475 -8.894 1.00 0.00 O ATOM 540 CB ARG A 36 -15.026 -9.506 -11.113 1.00 0.00 C ATOM 541 CG ARG A 36 -14.045 -9.578 -12.273 1.00 0.00 C ATOM 542 CD ARG A 36 -14.671 -10.238 -13.491 1.00 0.00 C ATOM 543 NE ARG A 36 -14.575 -11.694 -13.436 1.00 0.00 N ATOM 544 CZ ARG A 36 -15.393 -12.510 -14.091 1.00 0.00 C ATOM 545 NH1 ARG A 36 -16.362 -12.016 -14.848 1.00 0.00 N ATOM 546 NH2 ARG A 36 -15.241 -13.825 -13.990 1.00 0.00 N ATOM 0 H ARG A 36 -14.640 -7.123 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.238 -8.012 -12.070 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.477 -9.608 -10.177 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.711 -10.352 -11.174 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.713 -8.573 -12.533 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.160 -10.138 -11.969 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.719 -9.947 -13.562 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.177 -9.876 -14.393 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.839 -12.107 -12.863 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -16.481 -11.006 -14.929 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.988 -12.646 -15.350 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.496 -14.209 -13.409 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.870 -14.451 -14.493 1.00 0.00 H new ATOM 560 N MET A 37 -18.220 -8.343 -10.638 1.00 0.00 N ATOM 561 CA MET A 37 -19.417 -8.474 -9.816 1.00 0.00 C ATOM 562 C MET A 37 -19.254 -9.592 -8.791 1.00 0.00 C ATOM 563 O MET A 37 -19.077 -10.756 -9.152 1.00 0.00 O ATOM 564 CB MET A 37 -20.638 -8.747 -10.696 1.00 0.00 C ATOM 565 CG MET A 37 -21.960 -8.431 -10.016 1.00 0.00 C ATOM 566 SD MET A 37 -23.241 -7.933 -11.183 1.00 0.00 S ATOM 567 CE MET A 37 -23.126 -9.250 -12.393 1.00 0.00 C ATOM 0 H MET A 37 -18.402 -8.244 -11.637 1.00 0.00 H new ATOM 0 HA MET A 37 -19.565 -7.535 -9.282 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.558 -8.156 -11.608 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.634 -9.795 -10.994 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.298 -9.308 -9.464 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.808 -7.634 -9.288 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.995 -9.217 -13.050 1.00 0.00 H new ATOM 0 HE2 MET A 37 -22.219 -9.123 -12.984 1.00 0.00 H new ATOM 0 HE3 MET A 37 -23.094 -10.212 -11.882 1.00 0.00 H new ATOM 577 N ILE A 38 -19.313 -9.231 -7.514 1.00 0.00 N ATOM 578 CA ILE A 38 -19.173 -10.205 -6.438 1.00 0.00 C ATOM 579 C ILE A 38 -20.425 -11.065 -6.308 1.00 0.00 C ATOM 580 O ILE A 38 -21.344 -10.733 -5.559 1.00 0.00 O ATOM 581 CB ILE A 38 -18.894 -9.517 -5.089 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.610 -8.688 -5.170 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.793 -10.551 -3.978 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.577 -7.529 -4.199 1.00 0.00 C ATOM 0 H ILE A 38 -19.457 -8.272 -7.199 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.325 -10.839 -6.695 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.723 -8.847 -4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.755 -9.337 -4.978 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.498 -8.305 -6.184 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.596 -10.049 -3.031 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.731 -11.103 -3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.980 -11.243 -4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.639 -6.986 -4.312 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.411 -6.858 -4.405 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.657 -7.906 -3.179 1.00 0.00 H new ATOM 596 N VAL A 39 -20.454 -12.174 -7.041 1.00 0.00 N ATOM 597 CA VAL A 39 -21.592 -13.084 -7.006 1.00 0.00 C ATOM 598 C VAL A 39 -21.165 -14.481 -6.570 1.00 0.00 C ATOM 599 O VAL A 39 -21.382 -15.460 -7.285 1.00 0.00 O ATOM 600 CB VAL A 39 -22.281 -13.175 -8.381 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.351 -13.812 -9.402 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.582 -13.955 -8.273 1.00 0.00 C ATOM 0 H VAL A 39 -19.702 -12.463 -7.666 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.298 -12.680 -6.281 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.516 -12.166 -8.719 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -21.854 -13.868 -10.367 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.448 -13.209 -9.498 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.083 -14.816 -9.073 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.056 -14.010 -9.253 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.373 -14.963 -7.914 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.251 -13.452 -7.574 1.00 0.00 H new ATOM 612 N LEU A 40 -20.558 -14.567 -5.391 1.00 0.00 N ATOM 613 CA LEU A 40 -20.100 -15.845 -4.858 1.00 0.00 C ATOM 614 C LEU A 40 -21.065 -16.370 -3.799 1.00 0.00 C ATOM 615 O LEU A 40 -22.085 -15.747 -3.512 1.00 0.00 O ATOM 616 CB LEU A 40 -18.700 -15.699 -4.260 1.00 0.00 C ATOM 617 CG LEU A 40 -17.533 -15.947 -5.216 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.239 -15.399 -4.633 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.396 -17.433 -5.517 1.00 0.00 C ATOM 0 H LEU A 40 -20.372 -13.767 -4.786 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.065 -16.561 -5.679 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.603 -14.692 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.611 -16.391 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.737 -15.424 -6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.420 -15.585 -5.327 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.339 -14.326 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.029 -15.893 -3.684 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.560 -17.591 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.215 -17.977 -4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -18.314 -17.797 -5.978 1.00 0.00 H new ATOM 631 N ASN A 41 -20.733 -17.521 -3.222 1.00 0.00 N ATOM 632 CA ASN A 41 -21.569 -18.129 -2.194 1.00 0.00 C ATOM 633 C ASN A 41 -22.236 -17.061 -1.333 1.00 0.00 C ATOM 634 O ASN A 41 -21.625 -16.520 -0.412 1.00 0.00 O ATOM 635 CB ASN A 41 -20.734 -19.061 -1.314 1.00 0.00 C ATOM 636 CG ASN A 41 -19.823 -19.961 -2.126 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.598 -19.505 -2.360 1.00 0.00 O flip ATOM 638 ND2 ASN A 41 -20.216 -21.052 -2.537 1.00 0.00 N flip ATOM 0 H ASN A 41 -19.891 -18.051 -3.449 1.00 0.00 H new ATOM 0 HA ASN A 41 -22.347 -18.709 -2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -20.133 -18.465 -0.627 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -21.399 -19.675 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -21.166 -21.362 -2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -19.592 -21.647 -3.082 1.00 0.00 H new ATOM 645 N ASN A 42 -23.495 -16.763 -1.639 1.00 0.00 N ATOM 646 CA ASN A 42 -24.246 -15.759 -0.893 1.00 0.00 C ATOM 647 C ASN A 42 -23.536 -14.409 -0.931 1.00 0.00 C ATOM 648 O ASN A 42 -23.354 -13.761 0.100 1.00 0.00 O ATOM 649 CB ASN A 42 -24.436 -16.208 0.557 1.00 0.00 C ATOM 650 CG ASN A 42 -25.436 -17.341 0.685 1.00 0.00 C ATOM 651 OD1 ASN A 42 -26.359 -17.463 -0.120 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.256 -18.176 1.702 1.00 0.00 N ATOM 0 H ASN A 42 -24.016 -17.202 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 42 -25.223 -15.648 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.476 -16.526 0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -24.772 -15.361 1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -25.897 -18.957 1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -24.477 -18.036 2.345 1.00 0.00 H new ATOM 659 N LYS A 43 -23.136 -13.990 -2.127 1.00 0.00 N ATOM 660 CA LYS A 43 -22.447 -12.717 -2.302 1.00 0.00 C ATOM 661 C LYS A 43 -21.515 -12.437 -1.127 1.00 0.00 C ATOM 662 O LYS A 43 -21.420 -11.305 -0.654 1.00 0.00 O ATOM 663 CB LYS A 43 -23.462 -11.580 -2.443 1.00 0.00 C ATOM 664 CG LYS A 43 -24.095 -11.498 -3.821 1.00 0.00 C ATOM 665 CD LYS A 43 -25.504 -10.932 -3.756 1.00 0.00 C ATOM 666 CE LYS A 43 -26.535 -12.029 -3.541 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.914 -11.563 -3.855 1.00 0.00 N ATOM 0 H LYS A 43 -23.277 -14.514 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.849 -12.778 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.247 -11.711 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -22.968 -10.634 -2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.480 -10.872 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.121 -12.491 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.569 -10.206 -2.945 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.726 -10.398 -4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.290 -12.886 -4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.493 -12.369 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.602 -12.276 -3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -28.096 -10.664 -3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -28.008 -11.424 -4.881 1.00 0.00 H new ATOM 681 N PHE A 44 -20.828 -13.475 -0.662 1.00 0.00 N ATOM 682 CA PHE A 44 -19.903 -13.341 0.457 1.00 0.00 C ATOM 683 C PHE A 44 -18.631 -12.615 0.027 1.00 0.00 C ATOM 684 O PHE A 44 -17.940 -13.045 -0.895 1.00 0.00 O ATOM 685 CB PHE A 44 -19.550 -14.718 1.023 1.00 0.00 C ATOM 686 CG PHE A 44 -18.389 -14.695 1.975 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.455 -13.968 3.152 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.230 -15.401 1.692 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.388 -13.945 4.031 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.161 -15.382 2.567 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.239 -14.652 3.737 1.00 0.00 C ATOM 0 H PHE A 44 -20.895 -14.419 -1.043 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.393 -12.752 1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.422 -15.126 1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.320 -15.393 0.198 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.351 -13.412 3.386 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.162 -15.972 0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.453 -13.375 4.946 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.264 -15.938 2.336 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.403 -14.634 4.420 1.00 0.00 H new ATOM 701 N GLY A 45 -18.331 -11.510 0.702 1.00 0.00 N ATOM 702 CA GLY A 45 -17.144 -10.741 0.376 1.00 0.00 C ATOM 703 C GLY A 45 -16.633 -9.935 1.554 1.00 0.00 C ATOM 704 O GLY A 45 -16.843 -10.308 2.709 1.00 0.00 O ATOM 0 H GLY A 45 -18.888 -11.133 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.360 -11.417 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.367 -10.068 -0.452 1.00 0.00 H new ATOM 708 N LEU A 46 -15.960 -8.827 1.263 1.00 0.00 N ATOM 709 CA LEU A 46 -15.416 -7.966 2.307 1.00 0.00 C ATOM 710 C LEU A 46 -15.846 -6.518 2.098 1.00 0.00 C ATOM 711 O LEU A 46 -15.649 -5.950 1.024 1.00 0.00 O ATOM 712 CB LEU A 46 -13.889 -8.058 2.328 1.00 0.00 C ATOM 713 CG LEU A 46 -13.303 -9.381 2.822 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.818 -9.460 2.501 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.536 -9.542 4.318 1.00 0.00 C ATOM 0 H LEU A 46 -15.778 -8.504 0.313 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.808 -8.308 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.520 -7.875 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.505 -7.256 2.958 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.810 -10.196 2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.418 -10.408 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.675 -9.391 1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.296 -8.638 2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.112 -10.489 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.056 -8.721 4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.607 -9.531 4.523 1.00 0.00 H new ATOM 727 N ARG A 47 -16.434 -5.926 3.133 1.00 0.00 N ATOM 728 CA ARG A 47 -16.892 -4.543 3.063 1.00 0.00 C ATOM 729 C ARG A 47 -16.181 -3.682 4.103 1.00 0.00 C ATOM 730 O ARG A 47 -16.169 -4.007 5.290 1.00 0.00 O ATOM 731 CB ARG A 47 -18.405 -4.474 3.276 1.00 0.00 C ATOM 732 CG ARG A 47 -18.958 -3.058 3.260 1.00 0.00 C ATOM 733 CD ARG A 47 -20.453 -3.040 3.537 1.00 0.00 C ATOM 734 NE ARG A 47 -21.080 -1.802 3.081 1.00 0.00 N ATOM 735 CZ ARG A 47 -21.599 -1.645 1.869 1.00 0.00 C ATOM 736 NH1 ARG A 47 -21.567 -2.643 0.996 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.152 -0.488 1.527 1.00 0.00 N ATOM 0 H ARG A 47 -16.604 -6.382 4.029 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.653 -4.157 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -18.900 -5.057 2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.651 -4.940 4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.441 -2.456 4.007 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.761 -2.600 2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -20.924 -3.889 3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.625 -3.161 4.607 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.121 -1.015 3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -21.143 -3.534 1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -21.966 -2.520 0.066 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.179 0.282 2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -22.550 -0.369 0.596 1.00 0.00 H new ATOM 751 N CYS A 48 -15.589 -2.583 3.648 1.00 0.00 N ATOM 752 CA CYS A 48 -14.875 -1.675 4.537 1.00 0.00 C ATOM 753 C CYS A 48 -15.815 -1.092 5.589 1.00 0.00 C ATOM 754 O CYS A 48 -17.015 -1.367 5.586 1.00 0.00 O ATOM 755 CB CYS A 48 -14.229 -0.544 3.734 1.00 0.00 C ATOM 756 SG CYS A 48 -12.678 0.085 4.452 1.00 0.00 S ATOM 0 H CYS A 48 -15.590 -2.300 2.668 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.096 -2.243 5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.031 -0.898 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.938 0.279 3.651 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.738 1.380 4.547 1.00 0.00 H new ATOM 761 N LYS A 49 -15.261 -0.287 6.489 1.00 0.00 N ATOM 762 CA LYS A 49 -16.047 0.336 7.547 1.00 0.00 C ATOM 763 C LYS A 49 -16.036 1.855 7.410 1.00 0.00 C ATOM 764 O LYS A 49 -16.869 2.546 7.995 1.00 0.00 O ATOM 765 CB LYS A 49 -15.505 -0.067 8.919 1.00 0.00 C ATOM 766 CG LYS A 49 -15.702 -1.538 9.243 1.00 0.00 C ATOM 767 CD LYS A 49 -15.879 -1.762 10.736 1.00 0.00 C ATOM 768 CE LYS A 49 -17.341 -1.671 11.144 1.00 0.00 C ATOM 769 NZ LYS A 49 -18.144 -2.795 10.586 1.00 0.00 N ATOM 0 H LYS A 49 -14.269 -0.050 6.507 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.076 -0.012 7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.441 0.167 8.963 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.995 0.534 9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -16.576 -1.915 8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.843 -2.108 8.888 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.485 -2.741 11.007 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.300 -1.021 11.287 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -17.416 -1.676 12.231 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -17.755 -0.723 10.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.988 -2.945 11.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.436 -2.564 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.569 -3.662 10.578 1.00 0.00 H new ATOM 783 N ASN A 50 -15.088 2.368 6.633 1.00 0.00 N ATOM 784 CA ASN A 50 -14.969 3.806 6.419 1.00 0.00 C ATOM 785 C ASN A 50 -15.455 4.190 5.025 1.00 0.00 C ATOM 786 O ASN A 50 -16.271 5.099 4.869 1.00 0.00 O ATOM 787 CB ASN A 50 -13.518 4.252 6.606 1.00 0.00 C ATOM 788 CG ASN A 50 -12.990 3.937 7.993 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.534 4.400 8.996 1.00 0.00 O ATOM 790 ND2 ASN A 50 -11.925 3.147 8.055 1.00 0.00 N ATOM 0 H ASN A 50 -14.391 1.809 6.141 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.595 4.311 7.155 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.891 3.761 5.862 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.445 5.325 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.525 2.901 8.960 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.507 2.786 7.197 1.00 0.00 H new ATOM 797 N CYS A 51 -14.949 3.492 4.014 1.00 0.00 N ATOM 798 CA CYS A 51 -15.331 3.759 2.633 1.00 0.00 C ATOM 799 C CYS A 51 -16.321 2.711 2.130 1.00 0.00 C ATOM 800 O CYS A 51 -16.799 2.786 0.998 1.00 0.00 O ATOM 801 CB CYS A 51 -14.093 3.779 1.735 1.00 0.00 C ATOM 802 SG CYS A 51 -13.299 2.153 1.525 1.00 0.00 S ATOM 0 H CYS A 51 -14.273 2.737 4.126 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.814 4.736 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.375 4.163 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.366 4.475 2.153 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.111 1.608 2.690 1.00 0.00 H new ATOM 807 N LYS A 52 -16.623 1.736 2.980 1.00 0.00 N ATOM 808 CA LYS A 52 -17.556 0.673 2.624 1.00 0.00 C ATOM 809 C LYS A 52 -17.309 0.186 1.200 1.00 0.00 C ATOM 810 O LYS A 52 -18.219 0.173 0.370 1.00 0.00 O ATOM 811 CB LYS A 52 -18.999 1.166 2.763 1.00 0.00 C ATOM 812 CG LYS A 52 -19.510 1.155 4.193 1.00 0.00 C ATOM 813 CD LYS A 52 -19.162 2.443 4.919 1.00 0.00 C ATOM 814 CE LYS A 52 -20.047 2.652 6.138 1.00 0.00 C ATOM 815 NZ LYS A 52 -19.889 1.555 7.133 1.00 0.00 N ATOM 0 H LYS A 52 -16.235 1.660 3.920 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.396 -0.161 3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.067 2.180 2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.648 0.542 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.591 1.017 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.081 0.308 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -18.117 2.417 5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.273 3.287 4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.801 3.605 6.606 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.089 2.710 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -20.430 1.784 7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.243 0.665 6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -18.883 1.449 7.376 1.00 0.00 H new ATOM 829 N THR A 53 -16.073 -0.218 0.924 1.00 0.00 N ATOM 830 CA THR A 53 -15.706 -0.706 -0.400 1.00 0.00 C ATOM 831 C THR A 53 -15.943 -2.208 -0.516 1.00 0.00 C ATOM 832 O THR A 53 -15.826 -2.942 0.464 1.00 0.00 O ATOM 833 CB THR A 53 -14.230 -0.405 -0.721 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.004 -0.513 -2.131 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.309 -1.361 0.021 1.00 0.00 C ATOM 0 H THR A 53 -15.309 -0.217 1.600 1.00 0.00 H new ATOM 0 HA THR A 53 -16.339 -0.183 -1.117 1.00 0.00 H new ATOM 0 HB THR A 53 -14.010 0.612 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.064 -0.319 -2.327 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.272 -1.129 -0.222 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.463 -1.255 1.095 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.531 -2.385 -0.278 1.00 0.00 H new ATOM 843 N ASN A 54 -16.277 -2.658 -1.721 1.00 0.00 N ATOM 844 CA ASN A 54 -16.530 -4.073 -1.966 1.00 0.00 C ATOM 845 C ASN A 54 -15.330 -4.732 -2.638 1.00 0.00 C ATOM 846 O ASN A 54 -14.849 -4.264 -3.671 1.00 0.00 O ATOM 847 CB ASN A 54 -17.776 -4.246 -2.837 1.00 0.00 C ATOM 848 CG ASN A 54 -18.008 -3.062 -3.756 1.00 0.00 C ATOM 849 OD1 ASN A 54 -17.129 -2.681 -4.529 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.196 -2.475 -3.675 1.00 0.00 N ATOM 0 H ASN A 54 -16.379 -2.063 -2.543 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.697 -4.559 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.675 -5.152 -3.435 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.648 -4.382 -2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.410 -1.674 -4.269 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -19.894 -2.825 -3.019 1.00 0.00 H new ATOM 857 N ILE A 55 -14.852 -5.822 -2.047 1.00 0.00 N ATOM 858 CA ILE A 55 -13.710 -6.546 -2.589 1.00 0.00 C ATOM 859 C ILE A 55 -13.732 -8.009 -2.159 1.00 0.00 C ATOM 860 O ILE A 55 -14.139 -8.333 -1.043 1.00 0.00 O ATOM 861 CB ILE A 55 -12.378 -5.912 -2.145 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.265 -5.928 -0.619 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.265 -4.491 -2.676 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.903 -5.510 -0.110 1.00 0.00 C ATOM 0 H ILE A 55 -15.238 -6.223 -1.192 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.786 -6.487 -3.675 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.557 -6.499 -2.557 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.020 -5.263 -0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.487 -6.932 -0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.319 -4.056 -2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.306 -4.505 -3.765 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.090 -3.892 -2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.895 -5.545 0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.145 -6.189 -0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.686 -4.495 -0.442 1.00 0.00 H new ATOM 876 N HIS A 56 -13.289 -8.889 -3.052 1.00 0.00 N ATOM 877 CA HIS A 56 -13.255 -10.319 -2.764 1.00 0.00 C ATOM 878 C HIS A 56 -12.271 -10.624 -1.639 1.00 0.00 C ATOM 879 O HIS A 56 -11.455 -9.779 -1.270 1.00 0.00 O ATOM 880 CB HIS A 56 -12.873 -11.104 -4.019 1.00 0.00 C ATOM 881 CG HIS A 56 -14.000 -11.263 -4.992 1.00 0.00 C ATOM 882 ND1 HIS A 56 -13.961 -10.761 -6.276 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.201 -11.873 -4.865 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.091 -11.054 -6.895 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.860 -11.730 -6.061 1.00 0.00 N ATOM 0 H HIS A 56 -12.949 -8.637 -3.980 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.251 -10.624 -2.443 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.044 -10.599 -4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.515 -12.091 -3.725 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.182 -10.244 -6.684 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.572 -12.379 -3.986 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.343 -10.786 -7.910 1.00 0.00 H new ATOM 893 N GLU A 57 -12.354 -11.835 -1.098 1.00 0.00 N ATOM 894 CA GLU A 57 -11.471 -12.249 -0.014 1.00 0.00 C ATOM 895 C GLU A 57 -10.011 -12.200 -0.453 1.00 0.00 C ATOM 896 O GLU A 57 -9.100 -12.322 0.367 1.00 0.00 O ATOM 897 CB GLU A 57 -11.828 -13.662 0.453 1.00 0.00 C ATOM 898 CG GLU A 57 -11.271 -14.009 1.823 1.00 0.00 C ATOM 899 CD GLU A 57 -11.178 -15.505 2.053 1.00 0.00 C ATOM 900 OE1 GLU A 57 -12.067 -16.236 1.568 1.00 0.00 O ATOM 901 OE2 GLU A 57 -10.218 -15.945 2.719 1.00 0.00 O ATOM 0 H GLU A 57 -13.023 -12.546 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.606 -11.555 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.913 -13.765 0.474 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.454 -14.382 -0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.281 -13.566 1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.904 -13.566 2.592 1.00 0.00 H new ATOM 908 N HIS A 58 -9.795 -12.021 -1.752 1.00 0.00 N ATOM 909 CA HIS A 58 -8.446 -11.955 -2.302 1.00 0.00 C ATOM 910 C HIS A 58 -8.145 -10.559 -2.838 1.00 0.00 C ATOM 911 O HIS A 58 -6.984 -10.161 -2.945 1.00 0.00 O ATOM 912 CB HIS A 58 -8.275 -12.990 -3.415 1.00 0.00 C ATOM 913 CG HIS A 58 -8.909 -14.311 -3.107 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.113 -14.712 -3.647 1.00 0.00 N ATOM 915 CD2 HIS A 58 -8.499 -15.326 -2.310 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.417 -15.916 -3.194 1.00 0.00 C ATOM 917 NE2 HIS A 58 -9.453 -16.311 -2.382 1.00 0.00 N ATOM 0 H HIS A 58 -10.537 -11.919 -2.444 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.742 -12.176 -1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -8.705 -12.596 -4.336 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.211 -13.141 -3.599 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.591 -15.355 -1.726 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.303 -16.481 -3.445 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.422 -17.203 -1.888 1.00 0.00 H new ATOM 925 N CYS A 59 -9.196 -9.821 -3.175 1.00 0.00 N ATOM 926 CA CYS A 59 -9.046 -8.470 -3.702 1.00 0.00 C ATOM 927 C CYS A 59 -8.635 -7.498 -2.599 1.00 0.00 C ATOM 928 O CYS A 59 -8.502 -6.298 -2.834 1.00 0.00 O ATOM 929 CB CYS A 59 -10.352 -8.003 -4.348 1.00 0.00 C ATOM 930 SG CYS A 59 -10.736 -8.826 -5.927 1.00 0.00 S ATOM 0 H CYS A 59 -10.163 -10.136 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.261 -8.487 -4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.172 -8.177 -3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.298 -6.927 -4.515 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.546 -8.081 -6.619 1.00 0.00 H new ATOM 935 N GLN A 60 -8.437 -8.027 -1.396 1.00 0.00 N ATOM 936 CA GLN A 60 -8.043 -7.207 -0.257 1.00 0.00 C ATOM 937 C GLN A 60 -6.528 -7.210 -0.083 1.00 0.00 C ATOM 938 O GLN A 60 -5.944 -6.227 0.373 1.00 0.00 O ATOM 939 CB GLN A 60 -8.715 -7.714 1.021 1.00 0.00 C ATOM 940 CG GLN A 60 -7.986 -8.877 1.672 1.00 0.00 C ATOM 941 CD GLN A 60 -8.560 -9.241 3.028 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.955 -8.368 3.801 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.608 -10.534 3.322 1.00 0.00 N ATOM 0 H GLN A 60 -8.543 -9.019 -1.185 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.367 -6.184 -0.449 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.784 -6.894 1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.735 -8.020 0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.036 -9.746 1.015 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.932 -8.623 1.784 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.269 -11.223 2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.984 -10.839 4.220 1.00 0.00 H new ATOM 952 N SER A 61 -5.897 -8.321 -0.449 1.00 0.00 N ATOM 953 CA SER A 61 -4.449 -8.453 -0.330 1.00 0.00 C ATOM 954 C SER A 61 -3.740 -7.283 -1.004 1.00 0.00 C ATOM 955 O SER A 61 -2.587 -6.980 -0.695 1.00 0.00 O ATOM 956 CB SER A 61 -3.983 -9.772 -0.949 1.00 0.00 C ATOM 957 OG SER A 61 -4.244 -9.802 -2.342 1.00 0.00 O ATOM 0 H SER A 61 -6.365 -9.143 -0.830 1.00 0.00 H new ATOM 0 HA SER A 61 -4.194 -8.448 0.730 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.915 -9.903 -0.773 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.491 -10.605 -0.463 1.00 0.00 H new ATOM 0 HG SER A 61 -5.204 -9.929 -2.492 1.00 0.00 H new ATOM 963 N TYR A 62 -4.437 -6.629 -1.927 1.00 0.00 N ATOM 964 CA TYR A 62 -3.874 -5.493 -2.648 1.00 0.00 C ATOM 965 C TYR A 62 -4.252 -4.178 -1.973 1.00 0.00 C ATOM 966 O TYR A 62 -3.569 -3.166 -2.132 1.00 0.00 O ATOM 967 CB TYR A 62 -4.358 -5.493 -4.099 1.00 0.00 C ATOM 968 CG TYR A 62 -4.579 -6.878 -4.664 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.537 -7.794 -4.738 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.831 -7.271 -5.122 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.735 -9.060 -5.254 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.038 -8.535 -5.638 1.00 0.00 C ATOM 973 CZ TYR A 62 -4.987 -9.426 -5.703 1.00 0.00 C ATOM 974 OH TYR A 62 -5.188 -10.687 -6.216 1.00 0.00 O ATOM 0 H TYR A 62 -5.393 -6.866 -2.194 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.788 -5.588 -2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.290 -4.931 -4.162 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.628 -4.970 -4.717 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.556 -7.512 -4.386 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.656 -6.576 -5.073 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.914 -9.760 -5.306 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.018 -8.824 -5.989 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.125 -10.785 -6.486 1.00 0.00 H new ATOM 984 N VAL A 63 -5.347 -4.201 -1.219 1.00 0.00 N ATOM 985 CA VAL A 63 -5.816 -3.012 -0.518 1.00 0.00 C ATOM 986 C VAL A 63 -5.922 -3.264 0.982 1.00 0.00 C ATOM 987 O VAL A 63 -6.729 -2.640 1.670 1.00 0.00 O ATOM 988 CB VAL A 63 -7.188 -2.553 -1.048 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.176 -2.481 -2.568 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.287 -3.484 -0.559 1.00 0.00 C ATOM 0 H VAL A 63 -5.925 -5.029 -1.078 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.082 -2.227 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.392 -1.554 -0.662 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.153 -2.155 -2.925 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.416 -1.770 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.950 -3.466 -2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.249 -3.145 -0.943 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.091 -4.496 -0.914 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.309 -3.480 0.531 1.00 0.00 H new ATOM 1000 N GLU A 64 -5.101 -4.183 1.481 1.00 0.00 N ATOM 1001 CA GLU A 64 -5.103 -4.517 2.900 1.00 0.00 C ATOM 1002 C GLU A 64 -4.330 -3.477 3.706 1.00 0.00 C ATOM 1003 O GLU A 64 -4.545 -3.322 4.908 1.00 0.00 O ATOM 1004 CB GLU A 64 -4.496 -5.904 3.121 1.00 0.00 C ATOM 1005 CG GLU A 64 -3.015 -5.980 2.790 1.00 0.00 C ATOM 1006 CD GLU A 64 -2.282 -7.010 3.627 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.872 -8.073 3.910 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -1.118 -6.753 3.998 1.00 0.00 O ATOM 0 H GLU A 64 -4.427 -4.709 0.924 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.137 -4.522 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.642 -6.194 4.162 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.034 -6.628 2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.895 -6.223 1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.561 -5.001 2.946 1.00 0.00 H new ATOM 1015 N MET A 65 -3.429 -2.768 3.034 1.00 0.00 N ATOM 1016 CA MET A 65 -2.623 -1.742 3.687 1.00 0.00 C ATOM 1017 C MET A 65 -2.634 -0.448 2.880 1.00 0.00 C ATOM 1018 O MET A 65 -1.625 0.252 2.801 1.00 0.00 O ATOM 1019 CB MET A 65 -1.185 -2.232 3.869 1.00 0.00 C ATOM 1020 CG MET A 65 -0.435 -2.413 2.560 1.00 0.00 C ATOM 1021 SD MET A 65 1.355 -2.427 2.781 1.00 0.00 S ATOM 1022 CE MET A 65 1.686 -4.186 2.753 1.00 0.00 C ATOM 0 H MET A 65 -3.238 -2.885 2.039 1.00 0.00 H new ATOM 0 HA MET A 65 -3.057 -1.542 4.667 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.644 -1.521 4.493 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.198 -3.181 4.405 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.747 -3.347 2.093 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.706 -1.609 1.876 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.755 -4.357 2.879 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.143 -4.671 3.564 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.362 -4.602 1.799 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.780 -0.137 2.283 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.920 1.073 1.482 1.00 0.00 C ATOM 1034 C GLN A 66 -4.628 2.170 2.271 1.00 0.00 C ATOM 1035 O GLN A 66 -5.494 1.891 3.099 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.693 0.773 0.197 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.447 1.783 -0.912 1.00 0.00 C ATOM 1038 CD GLN A 66 -3.176 1.500 -1.688 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -2.258 2.320 -1.719 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -3.115 0.334 -2.320 1.00 0.00 N ATOM 0 H GLN A 66 -4.625 -0.706 2.339 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.921 1.424 1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.417 -0.220 -0.159 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.759 0.746 0.422 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.295 1.778 -1.597 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.390 2.783 -0.482 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.899 -0.316 -2.268 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.284 0.088 -2.858 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.252 3.417 2.008 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.850 4.556 2.695 1.00 0.00 C ATOM 1051 C ARG A 67 -6.326 4.694 2.333 1.00 0.00 C ATOM 1052 O ARG A 67 -6.672 4.983 1.187 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.104 5.843 2.338 1.00 0.00 C ATOM 1054 CG ARG A 67 -2.646 5.840 2.767 1.00 0.00 C ATOM 1055 CD ARG A 67 -2.070 7.247 2.795 1.00 0.00 C ATOM 1056 NE ARG A 67 -0.617 7.241 2.940 1.00 0.00 N ATOM 1057 CZ ARG A 67 0.160 8.260 2.591 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -0.374 9.361 2.079 1.00 0.00 N ATOM 1059 NH2 ARG A 67 1.475 8.180 2.753 1.00 0.00 N ATOM 0 H ARG A 67 -3.536 3.665 1.325 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.771 4.384 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.157 5.996 1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.610 6.688 2.805 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.558 5.390 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.066 5.222 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.340 7.768 1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.514 7.804 3.620 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.175 6.409 3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.384 9.427 1.952 1.00 0.00 H new ATOM 0 HH12 ARG A 67 0.225 10.142 1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.890 7.335 3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 67 2.071 8.963 2.484 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.193 4.486 3.319 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.632 4.587 3.106 1.00 0.00 C ATOM 1075 C CYS A 68 -9.076 6.046 3.071 1.00 0.00 C ATOM 1076 O CYS A 68 -8.848 6.798 4.019 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.385 3.839 4.208 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.181 3.715 3.929 1.00 0.00 S ATOM 0 H CYS A 68 -6.924 4.246 4.273 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.864 4.132 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.972 2.834 4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.210 4.342 5.159 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.403 3.168 2.771 1.00 0.00 H new