USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 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 151:sc= -5.81! USER MOD Set 1.2: A 34 CYS SG : rot 170:sc= -2.88 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -1.48 K(o=-12,f=-15!) USER MOD Set 1.4: A 59 CYS SG : rot -159:sc= -1.5 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -4.17! C(o=-3.5!,f=-4!) USER MOD Set 2.2: A 48 CYS SG : rot 140:sc= 1.12 USER MOD Set 2.3: A 51 CYS SG : rot -52:sc= 0.457 USER MOD Set 2.4: A 68 CYS SG : rot 139:sc= -0.876 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0222) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.384 (180deg=-1.11) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.37) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.315) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 166:sc= 0 (180deg=-0.283) USER MOD Single : A 41 ASN : amide:sc= -2.8! C(o=-2.8!,f=-9!) USER MOD Single : A 42 ASN : amide:sc= -0.0477 K(o=-0.048,f=-1.2) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= 0.279 (180deg=-0.445) USER MOD Single : A 49 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00268) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0.0466 (180deg=0.0466) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.501! C(o=-3.1!,f=-0.5!) USER MOD Single : A 58 HIS : no HD1:sc= -0.195 K(o=-0.2,f=-0.85) USER MOD Single : A 60 GLN :FLIP amide:sc= -0.425 F(o=-1.2,f=-0.42) USER MOD Single : A 61 SER OG : rot -17:sc= 0.246 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.740 4.412 7.408 1.00 0.00 N ATOM 193 CA LYS A 16 -4.998 3.829 7.861 1.00 0.00 C ATOM 194 C LYS A 16 -5.466 2.737 6.904 1.00 0.00 C ATOM 195 O LYS A 16 -6.089 3.004 5.876 1.00 0.00 O ATOM 196 CB LYS A 16 -6.072 4.912 7.981 1.00 0.00 C ATOM 197 CG LYS A 16 -7.426 4.380 8.418 1.00 0.00 C ATOM 198 CD LYS A 16 -8.558 5.275 7.940 1.00 0.00 C ATOM 199 CE LYS A 16 -8.708 6.503 8.825 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.379 6.180 10.114 1.00 0.00 N ATOM 0 HA LYS A 16 -4.831 3.382 8.841 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.739 5.665 8.696 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.181 5.412 7.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.566 3.373 8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.455 4.305 9.505 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.368 5.586 6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.491 4.712 7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.725 6.929 9.024 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.284 7.263 8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.569 7.059 10.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.276 5.689 9.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.761 5.566 10.683 1.00 0.00 H new ATOM 214 N PRO A 17 -5.162 1.477 7.248 1.00 0.00 N ATOM 215 CA PRO A 17 -5.544 0.320 6.434 1.00 0.00 C ATOM 216 C PRO A 17 -7.048 0.066 6.456 1.00 0.00 C ATOM 217 O PRO A 17 -7.692 0.189 7.498 1.00 0.00 O ATOM 218 CB PRO A 17 -4.796 -0.841 7.094 1.00 0.00 C ATOM 219 CG PRO A 17 -4.594 -0.408 8.505 1.00 0.00 C ATOM 220 CD PRO A 17 -4.421 1.085 8.459 1.00 0.00 C ATOM 0 HA PRO A 17 -5.295 0.462 5.382 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.373 -1.764 7.042 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.844 -1.032 6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.448 -0.683 9.124 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.718 -0.889 8.939 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.826 1.564 9.350 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.370 1.366 8.396 1.00 0.00 H new ATOM 228 N HIS A 18 -7.601 -0.288 5.301 1.00 0.00 N ATOM 229 CA HIS A 18 -9.029 -0.560 5.189 1.00 0.00 C ATOM 230 C HIS A 18 -9.469 -1.592 6.224 1.00 0.00 C ATOM 231 O HIS A 18 -8.787 -2.592 6.447 1.00 0.00 O ATOM 232 CB HIS A 18 -9.367 -1.056 3.782 1.00 0.00 C ATOM 233 CG HIS A 18 -9.077 -0.053 2.708 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.976 0.918 2.323 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.978 0.126 1.938 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.444 1.651 1.360 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.232 1.191 1.109 1.00 0.00 N ATOM 0 H HIS A 18 -7.082 -0.393 4.429 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.566 0.370 5.377 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.801 -1.966 3.581 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.423 -1.322 3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.071 -0.459 1.970 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.920 2.484 0.863 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.588 1.566 0.412 1.00 0.00 H new ATOM 245 N LYS A 19 -10.611 -1.341 6.854 1.00 0.00 N ATOM 246 CA LYS A 19 -11.143 -2.246 7.865 1.00 0.00 C ATOM 247 C LYS A 19 -12.454 -2.873 7.399 1.00 0.00 C ATOM 248 O LYS A 19 -13.536 -2.436 7.790 1.00 0.00 O ATOM 249 CB LYS A 19 -11.363 -1.500 9.183 1.00 0.00 C ATOM 250 CG LYS A 19 -10.084 -1.263 9.967 1.00 0.00 C ATOM 251 CD LYS A 19 -9.570 -2.547 10.598 1.00 0.00 C ATOM 252 CE LYS A 19 -8.055 -2.535 10.730 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.384 -2.418 9.406 1.00 0.00 N ATOM 0 H LYS A 19 -11.187 -0.517 6.682 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.415 -3.042 8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.834 -0.540 8.973 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.058 -2.068 9.801 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.322 -0.851 9.306 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.265 -0.521 10.745 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.021 -2.676 11.582 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.877 -3.400 9.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.752 -1.703 11.365 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.726 -3.449 11.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.405 -2.762 9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.898 -2.988 8.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.379 -1.422 9.106 1.00 0.00 H new ATOM 267 N PHE A 20 -12.349 -3.900 6.562 1.00 0.00 N ATOM 268 CA PHE A 20 -13.526 -4.587 6.043 1.00 0.00 C ATOM 269 C PHE A 20 -14.058 -5.596 7.057 1.00 0.00 C ATOM 270 O PHE A 20 -13.415 -5.873 8.070 1.00 0.00 O ATOM 271 CB PHE A 20 -13.192 -5.295 4.729 1.00 0.00 C ATOM 272 CG PHE A 20 -12.189 -4.557 3.888 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.569 -3.448 3.148 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.868 -4.972 3.838 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.649 -2.766 2.374 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.944 -4.294 3.065 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.335 -3.190 2.332 1.00 0.00 C ATOM 0 H PHE A 20 -11.461 -4.275 6.229 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.299 -3.841 5.859 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.807 -6.290 4.950 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.108 -5.428 4.154 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.595 -3.113 3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.557 -5.834 4.409 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.957 -1.903 1.803 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.917 -4.627 3.034 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.614 -2.659 1.727 1.00 0.00 H new ATOM 287 N LYS A 21 -15.236 -6.142 6.777 1.00 0.00 N ATOM 288 CA LYS A 21 -15.856 -7.121 7.662 1.00 0.00 C ATOM 289 C LYS A 21 -16.734 -8.088 6.874 1.00 0.00 C ATOM 290 O LYS A 21 -17.517 -7.673 6.019 1.00 0.00 O ATOM 291 CB LYS A 21 -16.690 -6.415 8.733 1.00 0.00 C ATOM 292 CG LYS A 21 -16.860 -7.228 10.005 1.00 0.00 C ATOM 293 CD LYS A 21 -17.759 -6.518 11.004 1.00 0.00 C ATOM 294 CE LYS A 21 -18.336 -7.489 12.022 1.00 0.00 C ATOM 295 NZ LYS A 21 -17.460 -7.623 13.219 1.00 0.00 N ATOM 0 H LYS A 21 -15.781 -5.923 5.943 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.062 -7.690 8.145 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.219 -5.464 8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.674 -6.187 8.323 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.283 -8.202 9.761 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.884 -7.408 10.456 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.191 -5.743 11.520 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.571 -6.019 10.474 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.324 -7.147 12.331 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -18.468 -8.466 11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.888 -8.293 13.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.525 -7.974 12.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.354 -6.695 13.677 1.00 0.00 H new ATOM 309 N ASP A 22 -16.600 -9.376 7.169 1.00 0.00 N ATOM 310 CA ASP A 22 -17.384 -10.401 6.489 1.00 0.00 C ATOM 311 C ASP A 22 -18.875 -10.090 6.574 1.00 0.00 C ATOM 312 O ASP A 22 -19.498 -10.263 7.622 1.00 0.00 O ATOM 313 CB ASP A 22 -17.102 -11.776 7.098 1.00 0.00 C ATOM 314 CG ASP A 22 -17.710 -11.934 8.478 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.326 -11.167 9.386 1.00 0.00 O ATOM 316 OD2 ASP A 22 -18.569 -12.823 8.649 1.00 0.00 O ATOM 0 H ASP A 22 -15.956 -9.735 7.874 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.092 -10.410 5.439 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.497 -12.550 6.439 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.025 -11.929 7.159 1.00 0.00 H new ATOM 321 N HIS A 23 -19.442 -9.629 5.463 1.00 0.00 N ATOM 322 CA HIS A 23 -20.861 -9.293 5.412 1.00 0.00 C ATOM 323 C HIS A 23 -21.475 -9.733 4.086 1.00 0.00 C ATOM 324 O HIS A 23 -20.776 -9.874 3.083 1.00 0.00 O ATOM 325 CB HIS A 23 -21.057 -7.789 5.605 1.00 0.00 C ATOM 326 CG HIS A 23 -22.466 -7.408 5.941 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.242 -8.109 6.840 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.239 -6.390 5.493 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.431 -7.540 6.930 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.454 -6.494 6.123 1.00 0.00 N ATOM 0 H HIS A 23 -18.941 -9.480 4.587 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.365 -9.824 6.220 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.396 -7.444 6.400 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.757 -7.272 4.694 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.953 -5.637 4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.245 -7.873 7.556 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.246 -5.866 5.990 1.00 0.00 H new ATOM 338 N PHE A 24 -22.787 -9.948 4.090 1.00 0.00 N ATOM 339 CA PHE A 24 -23.495 -10.374 2.889 1.00 0.00 C ATOM 340 C PHE A 24 -24.209 -9.195 2.232 1.00 0.00 C ATOM 341 O PHE A 24 -24.979 -8.484 2.877 1.00 0.00 O ATOM 342 CB PHE A 24 -24.506 -11.471 3.229 1.00 0.00 C ATOM 343 CG PHE A 24 -23.870 -12.793 3.552 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.153 -12.963 4.725 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.988 -13.864 2.682 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.566 -14.178 5.025 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.404 -15.082 2.977 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.692 -15.239 4.149 1.00 0.00 C ATOM 0 H PHE A 24 -23.381 -9.834 4.912 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.762 -10.770 2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.108 -11.149 4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.187 -11.600 2.388 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.051 -12.137 5.413 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.542 -13.746 1.763 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.010 -14.298 5.943 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.505 -15.910 2.291 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.234 -16.189 4.381 1.00 0.00 H new ATOM 358 N PHE A 25 -23.945 -8.995 0.945 1.00 0.00 N ATOM 359 CA PHE A 25 -24.560 -7.902 0.200 1.00 0.00 C ATOM 360 C PHE A 25 -25.822 -8.375 -0.516 1.00 0.00 C ATOM 361 O PHE A 25 -25.754 -8.965 -1.594 1.00 0.00 O ATOM 362 CB PHE A 25 -23.569 -7.327 -0.814 1.00 0.00 C ATOM 363 CG PHE A 25 -22.233 -6.985 -0.219 1.00 0.00 C ATOM 364 CD1 PHE A 25 -22.048 -5.791 0.460 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.163 -7.857 -0.338 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.820 -5.474 1.008 1.00 0.00 C ATOM 367 CE2 PHE A 25 -19.932 -7.544 0.208 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.761 -6.352 0.882 1.00 0.00 C ATOM 0 H PHE A 25 -23.310 -9.575 0.396 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.837 -7.122 0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.425 -8.048 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.998 -6.431 -1.262 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -22.873 -5.101 0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.292 -8.792 -0.863 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -20.688 -4.540 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.105 -8.232 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.801 -6.106 1.310 1.00 0.00 H new ATOM 378 N LYS A 26 -26.974 -8.112 0.092 1.00 0.00 N ATOM 379 CA LYS A 26 -28.252 -8.508 -0.486 1.00 0.00 C ATOM 380 C LYS A 26 -28.218 -8.402 -2.007 1.00 0.00 C ATOM 381 O LYS A 26 -28.759 -9.255 -2.711 1.00 0.00 O ATOM 382 CB LYS A 26 -29.380 -7.636 0.072 1.00 0.00 C ATOM 383 CG LYS A 26 -30.769 -8.143 -0.275 1.00 0.00 C ATOM 384 CD LYS A 26 -31.774 -7.006 -0.352 1.00 0.00 C ATOM 385 CE LYS A 26 -32.308 -6.639 1.024 1.00 0.00 C ATOM 386 NZ LYS A 26 -32.978 -5.309 1.023 1.00 0.00 N ATOM 0 H LYS A 26 -27.048 -7.626 0.986 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.437 -9.548 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.283 -7.581 1.156 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.267 -6.622 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.738 -8.668 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -31.092 -8.865 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.304 -6.133 -0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -32.602 -7.294 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.014 -7.401 1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -31.488 -6.632 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -33.328 -5.096 1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.298 -4.578 0.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -33.777 -5.323 0.357 1.00 0.00 H new ATOM 400 N LYS A 27 -27.579 -7.351 -2.508 1.00 0.00 N ATOM 401 CA LYS A 27 -27.471 -7.134 -3.946 1.00 0.00 C ATOM 402 C LYS A 27 -26.050 -7.403 -4.432 1.00 0.00 C ATOM 403 O LYS A 27 -25.078 -7.270 -3.688 1.00 0.00 O ATOM 404 CB LYS A 27 -27.880 -5.703 -4.299 1.00 0.00 C ATOM 405 CG LYS A 27 -26.884 -4.654 -3.836 1.00 0.00 C ATOM 406 CD LYS A 27 -27.362 -3.249 -4.161 1.00 0.00 C ATOM 407 CE LYS A 27 -26.840 -2.781 -5.511 1.00 0.00 C ATOM 408 NZ LYS A 27 -27.787 -3.104 -6.614 1.00 0.00 N ATOM 0 H LYS A 27 -27.127 -6.635 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.145 -7.831 -4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -28.001 -5.625 -5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.852 -5.491 -3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -26.730 -4.747 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -25.920 -4.831 -4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -28.452 -3.226 -4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -27.030 -2.561 -3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -26.670 -1.705 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -25.877 -3.250 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -27.277 -3.593 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -28.543 -3.720 -6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -28.203 -2.225 -6.983 1.00 0.00 H new ATOM 422 N PRO A 28 -25.924 -7.788 -5.710 1.00 0.00 N ATOM 423 CA PRO A 28 -24.625 -8.081 -6.324 1.00 0.00 C ATOM 424 C PRO A 28 -23.779 -6.827 -6.516 1.00 0.00 C ATOM 425 O PRO A 28 -24.015 -6.040 -7.433 1.00 0.00 O ATOM 426 CB PRO A 28 -25.001 -8.685 -7.679 1.00 0.00 C ATOM 427 CG PRO A 28 -26.349 -8.126 -7.982 1.00 0.00 C ATOM 428 CD PRO A 28 -27.039 -7.967 -6.655 1.00 0.00 C ATOM 0 HA PRO A 28 -24.019 -8.740 -5.702 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.278 -8.413 -8.448 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.025 -9.774 -7.634 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.268 -7.169 -8.497 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.910 -8.793 -8.636 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.710 -7.108 -6.652 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.639 -8.842 -6.407 1.00 0.00 H new ATOM 436 N LYS A 29 -22.791 -6.646 -5.646 1.00 0.00 N ATOM 437 CA LYS A 29 -21.908 -5.489 -5.719 1.00 0.00 C ATOM 438 C LYS A 29 -20.708 -5.777 -6.616 1.00 0.00 C ATOM 439 O LYS A 29 -20.494 -6.914 -7.037 1.00 0.00 O ATOM 440 CB LYS A 29 -21.429 -5.097 -4.320 1.00 0.00 C ATOM 441 CG LYS A 29 -22.527 -4.526 -3.439 1.00 0.00 C ATOM 442 CD LYS A 29 -22.772 -3.056 -3.737 1.00 0.00 C ATOM 443 CE LYS A 29 -23.722 -2.433 -2.725 1.00 0.00 C ATOM 444 NZ LYS A 29 -24.067 -1.029 -3.079 1.00 0.00 N ATOM 0 H LYS A 29 -22.582 -7.287 -4.881 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.471 -4.660 -6.149 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.002 -5.973 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.629 -4.362 -4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.448 -5.088 -3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.253 -4.645 -2.391 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.824 -2.519 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.187 -2.951 -4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -24.634 -3.028 -2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -23.265 -2.456 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -24.716 -0.640 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.200 -0.455 -3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.526 -1.009 -4.012 1.00 0.00 H new ATOM 458 N PHE A 30 -19.928 -4.740 -6.904 1.00 0.00 N ATOM 459 CA PHE A 30 -18.749 -4.882 -7.751 1.00 0.00 C ATOM 460 C PHE A 30 -17.484 -4.488 -6.993 1.00 0.00 C ATOM 461 O PHE A 30 -17.461 -3.483 -6.282 1.00 0.00 O ATOM 462 CB PHE A 30 -18.892 -4.023 -9.009 1.00 0.00 C ATOM 463 CG PHE A 30 -19.764 -4.644 -10.062 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.142 -4.669 -9.913 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.207 -5.201 -11.202 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.946 -5.241 -10.881 1.00 0.00 C ATOM 467 CE2 PHE A 30 -20.007 -5.774 -12.173 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.379 -5.792 -12.013 1.00 0.00 C ATOM 0 H PHE A 30 -20.091 -3.792 -6.563 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.666 -5.929 -8.042 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.305 -3.053 -8.732 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.903 -3.840 -9.429 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.592 -4.237 -9.031 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.135 -5.187 -11.334 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -23.018 -5.257 -10.752 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.560 -6.207 -13.056 1.00 0.00 H new ATOM 0 HZ PHE A 30 -22.007 -6.236 -12.772 1.00 0.00 H new ATOM 478 N CYS A 31 -16.434 -5.287 -7.150 1.00 0.00 N ATOM 479 CA CYS A 31 -15.166 -5.024 -6.481 1.00 0.00 C ATOM 480 C CYS A 31 -14.538 -3.732 -6.995 1.00 0.00 C ATOM 481 O CYS A 31 -14.743 -3.344 -8.145 1.00 0.00 O ATOM 482 CB CYS A 31 -14.202 -6.193 -6.694 1.00 0.00 C ATOM 483 SG CYS A 31 -14.458 -7.586 -5.549 1.00 0.00 S ATOM 0 H CYS A 31 -16.436 -6.122 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.362 -4.913 -5.415 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.306 -6.554 -7.717 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.180 -5.831 -6.586 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.098 -8.694 -6.126 1.00 0.00 H new ATOM 488 N ASP A 32 -13.771 -3.070 -6.135 1.00 0.00 N ATOM 489 CA ASP A 32 -13.112 -1.823 -6.501 1.00 0.00 C ATOM 490 C ASP A 32 -11.681 -2.080 -6.965 1.00 0.00 C ATOM 491 O ASP A 32 -11.028 -1.195 -7.519 1.00 0.00 O ATOM 492 CB ASP A 32 -13.110 -0.855 -5.317 1.00 0.00 C ATOM 493 CG ASP A 32 -12.585 0.517 -5.691 1.00 0.00 C ATOM 494 OD1 ASP A 32 -13.067 1.083 -6.695 1.00 0.00 O ATOM 495 OD2 ASP A 32 -11.692 1.025 -4.981 1.00 0.00 O ATOM 0 H ASP A 32 -13.591 -3.377 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.668 -1.376 -7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -14.124 -0.759 -4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.499 -1.268 -4.515 1.00 0.00 H new ATOM 500 N VAL A 33 -11.200 -3.297 -6.735 1.00 0.00 N ATOM 501 CA VAL A 33 -9.847 -3.672 -7.129 1.00 0.00 C ATOM 502 C VAL A 33 -9.859 -4.525 -8.393 1.00 0.00 C ATOM 503 O VAL A 33 -9.341 -4.119 -9.434 1.00 0.00 O ATOM 504 CB VAL A 33 -9.130 -4.446 -6.008 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.643 -4.565 -6.308 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.358 -3.770 -4.664 1.00 0.00 C ATOM 0 H VAL A 33 -11.727 -4.041 -6.278 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.306 -2.746 -7.324 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.548 -5.451 -5.959 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.153 -5.115 -5.505 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.503 -5.096 -7.250 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.207 -3.569 -6.385 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.844 -4.330 -3.883 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.968 -2.753 -4.697 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.426 -3.742 -4.447 1.00 0.00 H new ATOM 516 N CYS A 34 -10.454 -5.709 -8.296 1.00 0.00 N ATOM 517 CA CYS A 34 -10.535 -6.620 -9.430 1.00 0.00 C ATOM 518 C CYS A 34 -11.619 -6.177 -10.409 1.00 0.00 C ATOM 519 O CYS A 34 -11.499 -6.378 -11.617 1.00 0.00 O ATOM 520 CB CYS A 34 -10.819 -8.044 -8.948 1.00 0.00 C ATOM 521 SG CYS A 34 -12.546 -8.327 -8.441 1.00 0.00 S ATOM 0 H CYS A 34 -10.888 -6.060 -7.442 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.575 -6.603 -9.946 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.566 -8.743 -9.745 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.163 -8.269 -8.107 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.741 -9.599 -8.254 1.00 0.00 H new ATOM 526 N ALA A 35 -12.676 -5.572 -9.877 1.00 0.00 N ATOM 527 CA ALA A 35 -13.780 -5.098 -10.702 1.00 0.00 C ATOM 528 C ALA A 35 -14.612 -6.263 -11.228 1.00 0.00 C ATOM 529 O ALA A 35 -15.027 -6.269 -12.387 1.00 0.00 O ATOM 530 CB ALA A 35 -13.253 -4.260 -11.858 1.00 0.00 C ATOM 0 H ALA A 35 -12.791 -5.399 -8.878 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.424 -4.476 -10.080 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.088 -3.913 -12.466 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.708 -3.401 -11.466 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.585 -4.865 -12.471 1.00 0.00 H new ATOM 536 N ARG A 36 -14.853 -7.247 -10.368 1.00 0.00 N ATOM 537 CA ARG A 36 -15.634 -8.418 -10.746 1.00 0.00 C ATOM 538 C ARG A 36 -16.843 -8.585 -9.830 1.00 0.00 C ATOM 539 O ARG A 36 -16.704 -8.648 -8.609 1.00 0.00 O ATOM 540 CB ARG A 36 -14.765 -9.676 -10.696 1.00 0.00 C ATOM 541 CG ARG A 36 -13.657 -9.693 -11.736 1.00 0.00 C ATOM 542 CD ARG A 36 -14.144 -10.265 -13.059 1.00 0.00 C ATOM 543 NE ARG A 36 -13.084 -10.302 -14.062 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.189 -10.947 -15.219 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.302 -11.603 -15.517 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.181 -10.934 -16.081 1.00 0.00 N ATOM 0 H ARG A 36 -14.518 -7.256 -9.404 1.00 0.00 H new ATOM 0 HA ARG A 36 -15.990 -8.271 -11.766 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.322 -9.762 -9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.399 -10.551 -10.839 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.286 -8.680 -11.891 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.820 -10.286 -11.368 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.527 -11.273 -12.899 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.974 -9.664 -13.430 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.215 -9.806 -13.864 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.080 -11.613 -14.857 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.380 -12.097 -16.406 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.324 -10.429 -15.856 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.263 -11.429 -16.969 1.00 0.00 H new ATOM 560 N MET A 37 -18.027 -8.655 -10.428 1.00 0.00 N ATOM 561 CA MET A 37 -19.260 -8.814 -9.665 1.00 0.00 C ATOM 562 C MET A 37 -19.102 -9.891 -8.595 1.00 0.00 C ATOM 563 O MET A 37 -18.785 -11.041 -8.901 1.00 0.00 O ATOM 564 CB MET A 37 -20.419 -9.172 -10.597 1.00 0.00 C ATOM 565 CG MET A 37 -21.693 -9.558 -9.863 1.00 0.00 C ATOM 566 SD MET A 37 -23.183 -9.119 -10.778 1.00 0.00 S ATOM 567 CE MET A 37 -22.824 -9.845 -12.376 1.00 0.00 C ATOM 0 H MET A 37 -18.159 -8.604 -11.438 1.00 0.00 H new ATOM 0 HA MET A 37 -19.478 -7.866 -9.173 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.627 -8.322 -11.247 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.115 -9.998 -11.240 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.689 -10.632 -9.677 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.711 -9.066 -8.891 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.735 -9.880 -12.973 1.00 0.00 H new ATOM 0 HE2 MET A 37 -22.077 -9.241 -12.890 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.441 -10.856 -12.238 1.00 0.00 H new ATOM 577 N ILE A 38 -19.323 -9.510 -7.342 1.00 0.00 N ATOM 578 CA ILE A 38 -19.205 -10.443 -6.228 1.00 0.00 C ATOM 579 C ILE A 38 -20.514 -11.190 -5.997 1.00 0.00 C ATOM 580 O ILE A 38 -21.371 -10.743 -5.235 1.00 0.00 O ATOM 581 CB ILE A 38 -18.802 -9.721 -4.929 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.503 -8.940 -5.135 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.651 -10.721 -3.792 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.250 -7.895 -4.071 1.00 0.00 C ATOM 0 H ILE A 38 -19.585 -8.562 -7.072 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.424 -11.156 -6.494 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.589 -9.015 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.667 -9.639 -5.152 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.532 -8.454 -6.110 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.366 -10.195 -2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.598 -11.236 -3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.881 -11.449 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.312 -7.381 -4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.067 -7.173 -4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.189 -8.377 -3.095 1.00 0.00 H new ATOM 596 N VAL A 39 -20.661 -12.333 -6.659 1.00 0.00 N ATOM 597 CA VAL A 39 -21.864 -13.146 -6.523 1.00 0.00 C ATOM 598 C VAL A 39 -21.515 -14.604 -6.249 1.00 0.00 C ATOM 599 O VAL A 39 -22.292 -15.335 -5.633 1.00 0.00 O ATOM 600 CB VAL A 39 -22.739 -13.068 -7.789 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.942 -13.485 -9.015 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.981 -13.933 -7.631 1.00 0.00 C ATOM 0 H VAL A 39 -19.962 -12.717 -7.295 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.423 -12.745 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 39 -23.058 -12.035 -7.927 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.576 -13.424 -9.899 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -21.086 -12.821 -9.136 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.592 -14.510 -8.890 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.588 -13.867 -8.534 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.684 -14.969 -7.469 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.561 -13.584 -6.777 1.00 0.00 H new ATOM 612 N LEU A 40 -20.341 -15.022 -6.709 1.00 0.00 N ATOM 613 CA LEU A 40 -19.887 -16.394 -6.513 1.00 0.00 C ATOM 614 C LEU A 40 -20.324 -16.923 -5.150 1.00 0.00 C ATOM 615 O LEU A 40 -21.170 -17.812 -5.061 1.00 0.00 O ATOM 616 CB LEU A 40 -18.364 -16.471 -6.637 1.00 0.00 C ATOM 617 CG LEU A 40 -17.748 -15.715 -7.815 1.00 0.00 C ATOM 618 CD1 LEU A 40 -18.654 -15.796 -9.034 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.486 -14.264 -7.439 1.00 0.00 C ATOM 0 H LEU A 40 -19.686 -14.430 -7.220 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.341 -17.014 -7.286 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.925 -16.088 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.078 -17.520 -6.715 1.00 0.00 H new ATOM 0 HG LEU A 40 -16.796 -16.183 -8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -18.199 -15.252 -9.862 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.791 -16.840 -9.317 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -19.622 -15.354 -8.798 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -17.048 -13.741 -8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.425 -13.784 -7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -16.797 -14.225 -6.595 1.00 0.00 H new ATOM 631 N ASN A 41 -19.743 -16.368 -4.092 1.00 0.00 N ATOM 632 CA ASN A 41 -20.075 -16.782 -2.733 1.00 0.00 C ATOM 633 C ASN A 41 -21.386 -16.150 -2.276 1.00 0.00 C ATOM 634 O ASN A 41 -21.431 -15.457 -1.260 1.00 0.00 O ATOM 635 CB ASN A 41 -18.948 -16.399 -1.772 1.00 0.00 C ATOM 636 CG ASN A 41 -18.323 -15.062 -2.117 1.00 0.00 C ATOM 637 OD1 ASN A 41 -19.013 -14.131 -2.534 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.010 -14.960 -1.945 1.00 0.00 N ATOM 0 H ASN A 41 -19.040 -15.631 -4.149 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.195 -17.865 -2.729 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.338 -16.363 -0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -18.180 -17.172 -1.791 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.534 -14.084 -2.161 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -16.478 -15.758 -1.597 1.00 0.00 H new ATOM 645 N ASN A 42 -22.450 -16.394 -3.033 1.00 0.00 N ATOM 646 CA ASN A 42 -23.762 -15.849 -2.706 1.00 0.00 C ATOM 647 C ASN A 42 -23.654 -14.387 -2.282 1.00 0.00 C ATOM 648 O ASN A 42 -24.323 -13.949 -1.346 1.00 0.00 O ATOM 649 CB ASN A 42 -24.414 -16.668 -1.590 1.00 0.00 C ATOM 650 CG ASN A 42 -25.181 -17.863 -2.122 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.068 -18.214 -3.297 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.967 -18.494 -1.258 1.00 0.00 N ATOM 0 H ASN A 42 -22.429 -16.966 -3.877 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.384 -15.905 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.645 -17.012 -0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.090 -16.029 -1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -26.508 -19.305 -1.559 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -26.030 -18.168 -0.294 1.00 0.00 H new ATOM 659 N LYS A 43 -22.806 -13.637 -2.978 1.00 0.00 N ATOM 660 CA LYS A 43 -22.610 -12.223 -2.676 1.00 0.00 C ATOM 661 C LYS A 43 -22.002 -12.042 -1.290 1.00 0.00 C ATOM 662 O LYS A 43 -22.505 -11.267 -0.476 1.00 0.00 O ATOM 663 CB LYS A 43 -23.941 -11.473 -2.763 1.00 0.00 C ATOM 664 CG LYS A 43 -24.577 -11.521 -4.142 1.00 0.00 C ATOM 665 CD LYS A 43 -26.074 -11.268 -4.074 1.00 0.00 C ATOM 666 CE LYS A 43 -26.852 -12.565 -3.912 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.032 -12.928 -2.479 1.00 0.00 N ATOM 0 H LYS A 43 -22.244 -13.984 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.919 -11.812 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.635 -11.896 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.781 -10.432 -2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.110 -10.775 -4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.392 -12.495 -4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.294 -10.604 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.399 -10.758 -4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -27.828 -12.465 -4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.328 -13.370 -4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.813 -13.609 -2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.156 -13.356 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -27.253 -12.073 -1.929 1.00 0.00 H new ATOM 681 N PHE A 44 -20.916 -12.761 -1.026 1.00 0.00 N ATOM 682 CA PHE A 44 -20.238 -12.679 0.262 1.00 0.00 C ATOM 683 C PHE A 44 -18.774 -12.290 0.083 1.00 0.00 C ATOM 684 O PHE A 44 -17.996 -13.019 -0.530 1.00 0.00 O ATOM 685 CB PHE A 44 -20.335 -14.016 1.000 1.00 0.00 C ATOM 686 CG PHE A 44 -19.439 -14.105 2.202 1.00 0.00 C ATOM 687 CD1 PHE A 44 -19.839 -13.583 3.421 1.00 0.00 C ATOM 688 CD2 PHE A 44 -18.195 -14.709 2.112 1.00 0.00 C ATOM 689 CE1 PHE A 44 -19.017 -13.663 4.529 1.00 0.00 C ATOM 690 CE2 PHE A 44 -17.369 -14.793 3.217 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.780 -14.268 4.426 1.00 0.00 C ATOM 0 H PHE A 44 -20.486 -13.408 -1.688 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.731 -11.908 0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.367 -14.174 1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.084 -14.822 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -20.805 -13.108 3.507 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.867 -15.119 1.168 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.342 -13.253 5.474 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -16.403 -15.269 3.135 1.00 0.00 H new ATOM 0 HZ PHE A 44 -17.135 -14.330 5.290 1.00 0.00 H new ATOM 701 N GLY A 45 -18.405 -11.132 0.624 1.00 0.00 N ATOM 702 CA GLY A 45 -17.036 -10.664 0.513 1.00 0.00 C ATOM 703 C GLY A 45 -16.590 -9.880 1.731 1.00 0.00 C ATOM 704 O GLY A 45 -16.551 -10.413 2.841 1.00 0.00 O ATOM 0 H GLY A 45 -19.030 -10.510 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.374 -11.518 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.940 -10.037 -0.374 1.00 0.00 H new ATOM 708 N LEU A 46 -16.252 -8.612 1.526 1.00 0.00 N ATOM 709 CA LEU A 46 -15.804 -7.753 2.617 1.00 0.00 C ATOM 710 C LEU A 46 -16.174 -6.298 2.351 1.00 0.00 C ATOM 711 O LEU A 46 -15.943 -5.778 1.259 1.00 0.00 O ATOM 712 CB LEU A 46 -14.292 -7.881 2.806 1.00 0.00 C ATOM 713 CG LEU A 46 -13.751 -9.304 2.947 1.00 0.00 C ATOM 714 CD1 LEU A 46 -12.296 -9.368 2.510 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.901 -9.792 4.381 1.00 0.00 C ATOM 0 H LEU A 46 -16.280 -8.156 0.614 1.00 0.00 H new ATOM 0 HA LEU A 46 -16.306 -8.075 3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.799 -7.409 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -14.008 -7.316 3.694 1.00 0.00 H new ATOM 0 HG LEU A 46 -14.333 -9.959 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.928 -10.388 2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.215 -9.061 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.700 -8.700 3.132 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.511 -10.806 4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.345 -9.134 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.955 -9.785 4.659 1.00 0.00 H new ATOM 727 N ARG A 47 -16.747 -5.645 3.356 1.00 0.00 N ATOM 728 CA ARG A 47 -17.148 -4.248 3.231 1.00 0.00 C ATOM 729 C ARG A 47 -16.407 -3.377 4.241 1.00 0.00 C ATOM 730 O ARG A 47 -16.435 -3.642 5.443 1.00 0.00 O ATOM 731 CB ARG A 47 -18.658 -4.109 3.431 1.00 0.00 C ATOM 732 CG ARG A 47 -19.191 -2.726 3.096 1.00 0.00 C ATOM 733 CD ARG A 47 -20.618 -2.544 3.590 1.00 0.00 C ATOM 734 NE ARG A 47 -21.295 -1.440 2.915 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.319 -0.776 3.438 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.783 -1.102 4.637 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.883 0.217 2.762 1.00 0.00 N ATOM 0 H ARG A 47 -16.944 -6.060 4.266 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.889 -3.910 2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.168 -4.846 2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.902 -4.342 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.549 -1.969 3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.156 -2.573 2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.178 -3.465 3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.609 -2.361 4.664 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.963 -1.164 1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.353 -1.865 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.570 -0.590 5.036 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.530 0.471 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.670 0.726 3.165 1.00 0.00 H new ATOM 751 N CYS A 48 -15.744 -2.338 3.745 1.00 0.00 N ATOM 752 CA CYS A 48 -14.994 -1.428 4.603 1.00 0.00 C ATOM 753 C CYS A 48 -15.916 -0.747 5.610 1.00 0.00 C ATOM 754 O CYS A 48 -17.140 -0.849 5.517 1.00 0.00 O ATOM 755 CB CYS A 48 -14.275 -0.374 3.759 1.00 0.00 C ATOM 756 SG CYS A 48 -12.886 0.439 4.611 1.00 0.00 S ATOM 0 H CYS A 48 -15.711 -2.105 2.753 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.254 -2.011 5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.904 -0.844 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.995 0.385 3.454 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.902 0.604 3.777 1.00 0.00 H new ATOM 761 N LYS A 49 -15.320 -0.052 6.573 1.00 0.00 N ATOM 762 CA LYS A 49 -16.086 0.648 7.598 1.00 0.00 C ATOM 763 C LYS A 49 -16.128 2.147 7.317 1.00 0.00 C ATOM 764 O LYS A 49 -17.071 2.834 7.706 1.00 0.00 O ATOM 765 CB LYS A 49 -15.479 0.394 8.980 1.00 0.00 C ATOM 766 CG LYS A 49 -15.993 1.338 10.053 1.00 0.00 C ATOM 767 CD LYS A 49 -15.800 0.759 11.444 1.00 0.00 C ATOM 768 CE LYS A 49 -14.364 0.922 11.921 1.00 0.00 C ATOM 769 NZ LYS A 49 -14.092 2.305 12.400 1.00 0.00 N ATOM 0 H LYS A 49 -14.309 0.042 6.665 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.106 0.264 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -15.693 -0.632 9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.395 0.488 8.914 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.471 2.292 9.980 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -17.051 1.539 9.885 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -16.475 1.254 12.142 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.065 -0.298 11.439 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -14.166 0.214 12.725 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.681 0.679 11.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.088 2.533 12.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.682 2.978 11.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.316 2.372 13.413 1.00 0.00 H new ATOM 783 N ASN A 50 -15.101 2.646 6.637 1.00 0.00 N ATOM 784 CA ASN A 50 -15.022 4.063 6.303 1.00 0.00 C ATOM 785 C ASN A 50 -15.582 4.326 4.908 1.00 0.00 C ATOM 786 O ASN A 50 -16.576 5.035 4.750 1.00 0.00 O ATOM 787 CB ASN A 50 -13.572 4.547 6.382 1.00 0.00 C ATOM 788 CG ASN A 50 -13.008 4.456 7.787 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.259 5.321 8.626 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.241 3.404 8.049 1.00 0.00 N ATOM 0 H ASN A 50 -14.312 2.090 6.307 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.623 4.615 7.026 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.956 3.953 5.707 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.517 5.580 6.038 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.833 3.289 8.977 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.060 2.711 7.322 1.00 0.00 H new ATOM 797 N CYS A 51 -14.938 3.748 3.900 1.00 0.00 N ATOM 798 CA CYS A 51 -15.370 3.918 2.518 1.00 0.00 C ATOM 799 C CYS A 51 -16.447 2.900 2.156 1.00 0.00 C ATOM 800 O CYS A 51 -17.076 2.992 1.101 1.00 0.00 O ATOM 801 CB CYS A 51 -14.179 3.778 1.568 1.00 0.00 C ATOM 802 SG CYS A 51 -13.457 2.106 1.523 1.00 0.00 S ATOM 0 H CYS A 51 -14.114 3.157 4.014 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.791 4.918 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.496 4.053 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.407 4.488 1.864 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.183 1.719 2.733 1.00 0.00 H new ATOM 807 N LYS A 52 -16.655 1.928 3.038 1.00 0.00 N ATOM 808 CA LYS A 52 -17.656 0.892 2.814 1.00 0.00 C ATOM 809 C LYS A 52 -17.554 0.334 1.398 1.00 0.00 C ATOM 810 O LYS A 52 -18.533 0.321 0.651 1.00 0.00 O ATOM 811 CB LYS A 52 -19.060 1.451 3.053 1.00 0.00 C ATOM 812 CG LYS A 52 -19.526 1.329 4.493 1.00 0.00 C ATOM 813 CD LYS A 52 -19.053 2.504 5.333 1.00 0.00 C ATOM 814 CE LYS A 52 -19.948 2.719 6.544 1.00 0.00 C ATOM 815 NZ LYS A 52 -19.871 1.580 7.500 1.00 0.00 N ATOM 0 H LYS A 52 -16.143 1.836 3.915 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.469 0.082 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.078 2.501 2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.765 0.929 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.614 1.275 4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.150 0.400 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -18.029 2.328 5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.041 3.407 4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.658 3.639 7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -20.979 2.848 6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -20.495 1.765 8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.172 0.706 7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -18.892 1.473 7.834 1.00 0.00 H new ATOM 829 N THR A 53 -16.362 -0.130 1.034 1.00 0.00 N ATOM 830 CA THR A 53 -16.132 -0.689 -0.292 1.00 0.00 C ATOM 831 C THR A 53 -16.223 -2.211 -0.270 1.00 0.00 C ATOM 832 O THR A 53 -15.776 -2.855 0.678 1.00 0.00 O ATOM 833 CB THR A 53 -14.755 -0.277 -0.845 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.713 -0.487 -2.261 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.643 -1.071 -0.176 1.00 0.00 C ATOM 0 H THR A 53 -15.541 -0.129 1.640 1.00 0.00 H new ATOM 0 HA THR A 53 -16.910 -0.290 -0.942 1.00 0.00 H new ATOM 0 HB THR A 53 -14.604 0.781 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.835 -0.221 -2.605 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.680 -0.762 -0.583 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.659 -0.886 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.792 -2.134 -0.363 1.00 0.00 H new ATOM 843 N ASN A 54 -16.805 -2.780 -1.321 1.00 0.00 N ATOM 844 CA ASN A 54 -16.954 -4.227 -1.421 1.00 0.00 C ATOM 845 C ASN A 54 -15.766 -4.847 -2.151 1.00 0.00 C ATOM 846 O ASN A 54 -15.346 -4.359 -3.200 1.00 0.00 O ATOM 847 CB ASN A 54 -18.253 -4.577 -2.149 1.00 0.00 C ATOM 848 CG ASN A 54 -19.359 -3.578 -1.871 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.368 -2.482 -2.622 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -20.195 -3.788 -0.992 1.00 0.00 N flip ATOM 0 H ASN A 54 -17.181 -2.261 -2.115 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.990 -4.635 -0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -18.065 -4.618 -3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.580 -5.571 -1.845 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.150 -4.644 -0.439 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.933 -3.106 -0.817 1.00 0.00 H new ATOM 857 N ILE A 55 -15.231 -5.925 -1.589 1.00 0.00 N ATOM 858 CA ILE A 55 -14.093 -6.613 -2.187 1.00 0.00 C ATOM 859 C ILE A 55 -14.063 -8.082 -1.780 1.00 0.00 C ATOM 860 O ILE A 55 -14.506 -8.445 -0.690 1.00 0.00 O ATOM 861 CB ILE A 55 -12.761 -5.953 -1.784 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.569 -6.025 -0.267 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.720 -4.509 -2.260 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.136 -5.819 0.171 1.00 0.00 C ATOM 0 H ILE A 55 -15.567 -6.341 -0.720 1.00 0.00 H new ATOM 0 HA ILE A 55 -14.213 -6.540 -3.268 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.945 -6.496 -2.261 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.197 -5.271 0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.913 -6.996 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.773 -4.056 -1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.816 -4.481 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.542 -3.954 -1.809 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.075 -5.883 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.505 -6.589 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.794 -4.837 -0.154 1.00 0.00 H new ATOM 876 N HIS A 56 -13.536 -8.925 -2.664 1.00 0.00 N ATOM 877 CA HIS A 56 -13.446 -10.356 -2.396 1.00 0.00 C ATOM 878 C HIS A 56 -12.491 -10.632 -1.238 1.00 0.00 C ATOM 879 O HIS A 56 -11.659 -9.794 -0.894 1.00 0.00 O ATOM 880 CB HIS A 56 -12.978 -11.101 -3.646 1.00 0.00 C ATOM 881 CG HIS A 56 -14.052 -11.276 -4.676 1.00 0.00 C ATOM 882 ND1 HIS A 56 -13.921 -10.848 -5.980 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.281 -11.838 -4.587 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.023 -11.138 -6.649 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.864 -11.739 -5.826 1.00 0.00 N ATOM 0 H HIS A 56 -13.165 -8.642 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.438 -10.713 -2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.144 -10.559 -4.091 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.602 -12.082 -3.355 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.102 -10.381 -6.368 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.720 -12.281 -3.706 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.205 -10.921 -7.691 1.00 0.00 H new ATOM 893 N GLU A 57 -12.620 -11.813 -0.641 1.00 0.00 N ATOM 894 CA GLU A 57 -11.769 -12.198 0.479 1.00 0.00 C ATOM 895 C GLU A 57 -10.299 -12.197 0.072 1.00 0.00 C ATOM 896 O GLU A 57 -9.409 -12.307 0.916 1.00 0.00 O ATOM 897 CB GLU A 57 -12.165 -13.583 0.996 1.00 0.00 C ATOM 898 CG GLU A 57 -11.709 -13.854 2.420 1.00 0.00 C ATOM 899 CD GLU A 57 -10.310 -14.435 2.483 1.00 0.00 C ATOM 900 OE1 GLU A 57 -10.005 -15.336 1.675 1.00 0.00 O ATOM 901 OE2 GLU A 57 -9.520 -13.988 3.341 1.00 0.00 O ATOM 0 H GLU A 57 -13.304 -12.518 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.908 -11.467 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -13.249 -13.684 0.945 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.743 -14.342 0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.739 -12.926 2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.407 -14.543 2.896 1.00 0.00 H new ATOM 908 N HIS A 58 -10.051 -12.074 -1.229 1.00 0.00 N ATOM 909 CA HIS A 58 -8.689 -12.058 -1.749 1.00 0.00 C ATOM 910 C HIS A 58 -8.306 -10.661 -2.228 1.00 0.00 C ATOM 911 O HIS A 58 -7.139 -10.271 -2.169 1.00 0.00 O ATOM 912 CB HIS A 58 -8.547 -13.060 -2.896 1.00 0.00 C ATOM 913 CG HIS A 58 -9.111 -14.411 -2.584 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.465 -14.670 -2.539 1.00 0.00 N ATOM 915 CD2 HIS A 58 -8.496 -15.584 -2.302 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.658 -15.943 -2.241 1.00 0.00 C ATOM 917 NE2 HIS A 58 -9.479 -16.519 -2.092 1.00 0.00 N ATOM 0 H HIS A 58 -10.776 -11.984 -1.941 1.00 0.00 H new ATOM 0 HA HIS A 58 -8.015 -12.343 -0.941 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -9.047 -12.662 -3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.492 -13.165 -3.147 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.430 -15.753 -2.252 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.617 -16.429 -2.137 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.324 -17.500 -1.859 1.00 0.00 H new ATOM 925 N CYS A 59 -9.295 -9.912 -2.703 1.00 0.00 N ATOM 926 CA CYS A 59 -9.063 -8.559 -3.194 1.00 0.00 C ATOM 927 C CYS A 59 -8.708 -7.618 -2.046 1.00 0.00 C ATOM 928 O CYS A 59 -8.456 -6.432 -2.259 1.00 0.00 O ATOM 929 CB CYS A 59 -10.301 -8.041 -3.928 1.00 0.00 C ATOM 930 SG CYS A 59 -10.689 -8.945 -5.462 1.00 0.00 S ATOM 0 H CYS A 59 -10.266 -10.219 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.224 -8.590 -3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.159 -8.099 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.154 -6.988 -4.167 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.437 -8.205 -6.225 1.00 0.00 H new ATOM 935 N GLN A 60 -8.690 -8.156 -0.831 1.00 0.00 N ATOM 936 CA GLN A 60 -8.366 -7.364 0.350 1.00 0.00 C ATOM 937 C GLN A 60 -6.859 -7.167 0.477 1.00 0.00 C ATOM 938 O GLN A 60 -6.385 -6.055 0.707 1.00 0.00 O ATOM 939 CB GLN A 60 -8.912 -8.040 1.608 1.00 0.00 C ATOM 940 CG GLN A 60 -8.014 -9.145 2.144 1.00 0.00 C ATOM 941 CD GLN A 60 -8.614 -9.854 3.342 1.00 0.00 C ATOM 942 OE1 GLN A 60 -9.620 -10.685 3.096 1.00 0.00 O flip ATOM 943 NE2 GLN A 60 -8.177 -9.658 4.476 1.00 0.00 N flip ATOM 0 H GLN A 60 -8.896 -9.136 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.833 -6.385 0.240 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.050 -7.287 2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.895 -8.456 1.389 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.826 -9.871 1.353 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.049 -8.721 2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.402 -9.010 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.590 -10.143 5.273 1.00 0.00 H new ATOM 952 N SER A 61 -6.110 -8.255 0.325 1.00 0.00 N ATOM 953 CA SER A 61 -4.656 -8.203 0.427 1.00 0.00 C ATOM 954 C SER A 61 -4.068 -7.301 -0.654 1.00 0.00 C ATOM 955 O SER A 61 -2.872 -7.008 -0.651 1.00 0.00 O ATOM 956 CB SER A 61 -4.065 -9.609 0.311 1.00 0.00 C ATOM 957 OG SER A 61 -2.649 -9.573 0.366 1.00 0.00 O ATOM 0 H SER A 61 -6.486 -9.183 0.131 1.00 0.00 H new ATOM 0 HA SER A 61 -4.399 -7.788 1.402 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.448 -10.235 1.117 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.384 -10.065 -0.626 1.00 0.00 H new ATOM 0 HG SER A 61 -2.338 -8.660 0.194 1.00 0.00 H new ATOM 963 N TYR A 62 -4.917 -6.863 -1.577 1.00 0.00 N ATOM 964 CA TYR A 62 -4.483 -5.996 -2.666 1.00 0.00 C ATOM 965 C TYR A 62 -4.316 -4.558 -2.184 1.00 0.00 C ATOM 966 O TYR A 62 -3.371 -3.868 -2.567 1.00 0.00 O ATOM 967 CB TYR A 62 -5.488 -6.047 -3.818 1.00 0.00 C ATOM 968 CG TYR A 62 -4.846 -5.966 -5.185 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.648 -5.289 -5.372 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.439 -6.567 -6.288 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.059 -5.212 -6.620 1.00 0.00 C ATOM 972 CE2 TYR A 62 -4.856 -6.496 -7.539 1.00 0.00 C ATOM 973 CZ TYR A 62 -3.667 -5.817 -7.700 1.00 0.00 C ATOM 974 OH TYR A 62 -3.082 -5.744 -8.943 1.00 0.00 O ATOM 0 H TYR A 62 -5.910 -7.094 -1.593 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.517 -6.356 -3.020 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -6.061 -6.972 -3.749 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -6.195 -5.225 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -3.169 -4.815 -4.528 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.371 -7.099 -6.166 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.128 -4.681 -6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -5.329 -6.970 -8.386 1.00 0.00 H new ATOM 0 HH TYR A 62 -3.636 -6.223 -9.594 1.00 0.00 H new ATOM 984 N VAL A 63 -5.241 -4.113 -1.339 1.00 0.00 N ATOM 985 CA VAL A 63 -5.197 -2.758 -0.802 1.00 0.00 C ATOM 986 C VAL A 63 -4.574 -2.739 0.589 1.00 0.00 C ATOM 987 O VAL A 63 -4.384 -1.676 1.179 1.00 0.00 O ATOM 988 CB VAL A 63 -6.605 -2.137 -0.731 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.215 -2.035 -2.120 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.499 -2.949 0.195 1.00 0.00 C ATOM 0 H VAL A 63 -6.030 -4.671 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.581 -2.168 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.519 -1.129 -0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.209 -1.594 -2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.584 -1.408 -2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.290 -3.030 -2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.490 -2.496 0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.581 -3.969 -0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.068 -2.964 1.196 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.256 -3.921 1.106 1.00 0.00 N ATOM 1001 CA GLU A 64 -3.654 -4.039 2.428 1.00 0.00 C ATOM 1002 C GLU A 64 -2.496 -3.057 2.588 1.00 0.00 C ATOM 1003 O GLU A 64 -2.235 -2.563 3.684 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.161 -5.468 2.663 1.00 0.00 C ATOM 1005 CG GLU A 64 -1.882 -5.802 1.913 1.00 0.00 C ATOM 1006 CD GLU A 64 -0.639 -5.588 2.755 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -0.640 -4.655 3.586 1.00 0.00 O ATOM 1008 OE2 GLU A 64 0.333 -6.352 2.583 1.00 0.00 O ATOM 0 H GLU A 64 -4.405 -4.810 0.629 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.417 -3.799 3.169 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.995 -5.615 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.942 -6.167 2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.919 -6.840 1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -1.819 -5.185 1.016 1.00 0.00 H new ATOM 1015 N MET A 65 -1.806 -2.781 1.487 1.00 0.00 N ATOM 1016 CA MET A 65 -0.677 -1.859 1.504 1.00 0.00 C ATOM 1017 C MET A 65 -1.091 -0.482 0.994 1.00 0.00 C ATOM 1018 O MET A 65 -0.286 0.240 0.407 1.00 0.00 O ATOM 1019 CB MET A 65 0.470 -2.407 0.653 1.00 0.00 C ATOM 1020 CG MET A 65 1.446 -3.272 1.433 1.00 0.00 C ATOM 1021 SD MET A 65 2.855 -3.800 0.439 1.00 0.00 S ATOM 1022 CE MET A 65 3.724 -4.841 1.609 1.00 0.00 C ATOM 0 H MET A 65 -2.009 -3.183 0.572 1.00 0.00 H new ATOM 0 HA MET A 65 -0.339 -1.758 2.535 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.055 -2.992 -0.168 1.00 0.00 H new ATOM 0 HB3 MET A 65 1.012 -1.573 0.208 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.805 -2.717 2.299 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.924 -4.151 1.812 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.622 -5.244 1.141 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.003 -4.252 2.483 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.076 -5.662 1.917 1.00 0.00 H new ATOM 1032 N GLN A 66 -2.352 -0.126 1.222 1.00 0.00 N ATOM 1033 CA GLN A 66 -2.872 1.163 0.784 1.00 0.00 C ATOM 1034 C GLN A 66 -3.692 1.823 1.887 1.00 0.00 C ATOM 1035 O GLN A 66 -4.200 1.149 2.783 1.00 0.00 O ATOM 1036 CB GLN A 66 -3.729 0.992 -0.472 1.00 0.00 C ATOM 1037 CG GLN A 66 -3.753 2.221 -1.365 1.00 0.00 C ATOM 1038 CD GLN A 66 -4.603 2.026 -2.605 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -5.808 2.280 -2.591 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -3.980 1.572 -3.686 1.00 0.00 N ATOM 0 H GLN A 66 -3.031 -0.712 1.707 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.024 1.807 0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.353 0.144 -1.045 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.749 0.749 -0.175 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.134 3.070 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -2.734 2.469 -1.663 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.980 1.375 -3.653 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.502 1.421 -4.549 1.00 0.00 H new ATOM 1049 N ARG A 67 -3.816 3.144 1.816 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.574 3.895 2.811 1.00 0.00 C ATOM 1051 C ARG A 67 -6.030 4.047 2.383 1.00 0.00 C ATOM 1052 O ARG A 67 -6.327 4.222 1.201 1.00 0.00 O ATOM 1053 CB ARG A 67 -3.947 5.274 3.026 1.00 0.00 C ATOM 1054 CG ARG A 67 -3.983 6.158 1.790 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.309 7.498 2.044 1.00 0.00 C ATOM 1056 NE ARG A 67 -4.247 8.493 2.557 1.00 0.00 N ATOM 1057 CZ ARG A 67 -3.873 9.582 3.220 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -2.588 9.814 3.449 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -4.785 10.442 3.655 1.00 0.00 N ATOM 0 H ARG A 67 -3.402 3.717 1.081 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.545 3.340 3.749 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.469 5.779 3.839 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.912 5.148 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.486 5.650 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.018 6.321 1.488 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.495 7.365 2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.865 7.862 1.118 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.243 8.344 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.884 9.156 3.116 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.304 10.651 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.775 10.268 3.481 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.496 11.278 4.164 1.00 0.00 H new ATOM 1073 N CYS A 68 -6.936 3.980 3.353 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.362 4.109 3.079 1.00 0.00 C ATOM 1075 C CYS A 68 -8.783 5.576 3.065 1.00 0.00 C ATOM 1076 O CYS A 68 -8.449 6.337 3.973 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.176 3.344 4.125 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.969 3.652 4.043 1.00 0.00 S ATOM 0 H CYS A 68 -6.707 3.837 4.337 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.557 3.683 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.996 2.276 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.817 3.614 5.118 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.610 2.534 4.217 1.00 0.00 H new