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 18 HIS :FLIP no HE2:sc= -1.19 F(o=-3.6!,f=-2.7) USER MOD Set 1.2: A 48 CYS SG : rot -119:sc= 0.754 USER MOD Set 1.3: A 51 CYS SG : rot -57:sc= -0.184 USER MOD Set 1.4: A 68 CYS SG : rot -55:sc= -2.06 USER MOD Set 2.1: A 31 CYS SG : rot 150:sc= -2.35 USER MOD Set 2.2: A 34 CYS SG : rot 165:sc= -2.49 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -0.772 K(o=-8.7,f=-12!) USER MOD Set 2.4: A 58 HIS : no HD1:sc= -1.32 X(o=-8.7,f=-8.9) USER MOD Set 2.5: A 59 CYS SG : rot -157:sc= -1.77 USER MOD Set 3.1: A 27 LYS NZ :NH3+ -122:sc= -0.728 (180deg=-0.0722) USER MOD Set 3.2: A 29 LYS NZ :NH3+ -134:sc= -0.75 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.142 X(o=-0.14,f=-0.44) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -175:sc= 0 (180deg=-0.0498) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -125:sc= 0.262 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN :FLIP amide:sc= -1.04 F(o=-2.6!,f=-1) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -6.78! C(o=-7.7!,f=-6.8!) USER MOD Single : A 60 GLN :FLIP amide:sc= -1.07 F(o=-2.2!,f=-1.1) USER MOD Single : A 61 SER OG : rot 180:sc= 0 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=-0.0063) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.569 4.614 7.329 1.00 0.00 N ATOM 193 CA LYS A 16 -4.586 3.769 7.943 1.00 0.00 C ATOM 194 C LYS A 16 -5.111 2.740 6.947 1.00 0.00 C ATOM 195 O LYS A 16 -5.761 3.074 5.956 1.00 0.00 O ATOM 196 CB LYS A 16 -5.743 4.624 8.465 1.00 0.00 C ATOM 197 CG LYS A 16 -6.844 3.817 9.132 1.00 0.00 C ATOM 198 CD LYS A 16 -7.993 4.705 9.578 1.00 0.00 C ATOM 199 CE LYS A 16 -8.861 4.012 10.618 1.00 0.00 C ATOM 200 NZ LYS A 16 -8.357 4.240 12.001 1.00 0.00 N ATOM 0 HA LYS A 16 -4.127 3.240 8.779 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.354 5.350 9.178 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.169 5.188 7.636 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.214 3.062 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.437 3.287 9.993 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.598 5.633 9.992 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.602 4.975 8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.885 4.378 10.539 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.889 2.942 10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.975 3.752 12.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.389 3.868 12.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.354 5.260 12.206 1.00 0.00 H new ATOM 214 N PRO A 17 -4.826 1.457 7.214 1.00 0.00 N ATOM 215 CA PRO A 17 -5.262 0.353 6.354 1.00 0.00 C ATOM 216 C PRO A 17 -6.770 0.132 6.414 1.00 0.00 C ATOM 217 O PRO A 17 -7.384 0.257 7.474 1.00 0.00 O ATOM 218 CB PRO A 17 -4.521 -0.858 6.928 1.00 0.00 C ATOM 219 CG PRO A 17 -4.263 -0.504 8.352 1.00 0.00 C ATOM 220 CD PRO A 17 -4.056 0.985 8.378 1.00 0.00 C ATOM 0 HA PRO A 17 -5.044 0.545 5.303 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.122 -1.764 6.848 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.591 -1.044 6.391 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.103 -0.792 8.984 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.385 -1.027 8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.420 1.425 9.306 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.001 1.246 8.294 1.00 0.00 H new ATOM 228 N HIS A 18 -7.361 -0.198 5.270 1.00 0.00 N ATOM 229 CA HIS A 18 -8.797 -0.438 5.193 1.00 0.00 C ATOM 230 C HIS A 18 -9.235 -1.459 6.239 1.00 0.00 C ATOM 231 O HIS A 18 -8.529 -2.433 6.504 1.00 0.00 O ATOM 232 CB HIS A 18 -9.180 -0.926 3.795 1.00 0.00 C ATOM 233 CG HIS A 18 -8.904 0.074 2.715 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.779 0.320 2.003 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.849 0.967 2.257 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.062 1.346 1.135 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.318 1.718 1.308 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.867 -0.305 4.384 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.308 0.503 5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.634 -1.844 3.577 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.241 -1.176 3.785 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -6.887 -0.166 2.094 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.864 1.041 2.617 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.371 1.778 0.427 1.00 0.00 H new ATOM 245 N LYS A 19 -10.402 -1.230 6.830 1.00 0.00 N ATOM 246 CA LYS A 19 -10.935 -2.129 7.847 1.00 0.00 C ATOM 247 C LYS A 19 -12.221 -2.793 7.366 1.00 0.00 C ATOM 248 O LYS A 19 -13.321 -2.320 7.654 1.00 0.00 O ATOM 249 CB LYS A 19 -11.197 -1.365 9.146 1.00 0.00 C ATOM 250 CG LYS A 19 -9.944 -0.774 9.768 1.00 0.00 C ATOM 251 CD LYS A 19 -9.153 -1.822 10.532 1.00 0.00 C ATOM 252 CE LYS A 19 -7.727 -1.363 10.794 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.645 -0.448 11.966 1.00 0.00 N ATOM 0 H LYS A 19 -10.998 -0.429 6.622 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.194 -2.906 8.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.908 -0.562 8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.667 -2.037 9.864 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.318 -0.342 8.987 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.219 0.038 10.441 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.648 -2.034 11.480 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.138 -2.753 9.965 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.092 -2.232 10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.340 -0.856 9.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.657 -0.158 12.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.231 0.393 11.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.990 -0.940 12.815 1.00 0.00 H new ATOM 267 N PHE A 20 -12.077 -3.892 6.633 1.00 0.00 N ATOM 268 CA PHE A 20 -13.228 -4.621 6.113 1.00 0.00 C ATOM 269 C PHE A 20 -13.733 -5.639 7.131 1.00 0.00 C ATOM 270 O PHE A 20 -13.058 -5.934 8.118 1.00 0.00 O ATOM 271 CB PHE A 20 -12.862 -5.328 4.806 1.00 0.00 C ATOM 272 CG PHE A 20 -11.920 -4.541 3.941 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.397 -3.555 3.093 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.557 -4.787 3.977 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.532 -2.828 2.296 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.687 -4.063 3.183 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.176 -3.083 2.340 1.00 0.00 C ATOM 0 H PHE A 20 -11.174 -4.297 6.386 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.024 -3.902 5.919 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.409 -6.292 5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.774 -5.531 4.245 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.457 -3.352 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.170 -5.553 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.917 -2.061 1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.626 -4.263 3.221 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.499 -2.518 1.717 1.00 0.00 H new ATOM 287 N LYS A 21 -14.924 -6.172 6.885 1.00 0.00 N ATOM 288 CA LYS A 21 -15.522 -7.158 7.778 1.00 0.00 C ATOM 289 C LYS A 21 -16.411 -8.126 7.004 1.00 0.00 C ATOM 290 O LYS A 21 -16.951 -7.782 5.953 1.00 0.00 O ATOM 291 CB LYS A 21 -16.338 -6.459 8.868 1.00 0.00 C ATOM 292 CG LYS A 21 -16.552 -7.311 10.107 1.00 0.00 C ATOM 293 CD LYS A 21 -15.401 -7.167 11.089 1.00 0.00 C ATOM 294 CE LYS A 21 -14.267 -8.128 10.763 1.00 0.00 C ATOM 295 NZ LYS A 21 -13.439 -8.435 11.962 1.00 0.00 N ATOM 0 H LYS A 21 -15.496 -5.938 6.073 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.716 -7.726 8.243 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.832 -5.537 9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.308 -6.177 8.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.484 -7.021 10.592 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.655 -8.357 9.817 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.029 -6.143 11.068 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.759 -7.355 12.101 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.679 -9.053 10.360 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.636 -7.695 9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.677 -9.093 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.025 -7.556 12.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.036 -8.871 12.693 1.00 0.00 H new ATOM 309 N ASP A 22 -16.559 -9.336 7.531 1.00 0.00 N ATOM 310 CA ASP A 22 -17.384 -10.353 6.891 1.00 0.00 C ATOM 311 C ASP A 22 -18.853 -9.939 6.889 1.00 0.00 C ATOM 312 O ASP A 22 -19.531 -10.013 7.915 1.00 0.00 O ATOM 313 CB ASP A 22 -17.221 -11.696 7.604 1.00 0.00 C ATOM 314 CG ASP A 22 -15.808 -11.917 8.106 1.00 0.00 C ATOM 315 OD1 ASP A 22 -15.511 -11.496 9.244 1.00 0.00 O ATOM 316 OD2 ASP A 22 -14.999 -12.510 7.362 1.00 0.00 O ATOM 0 H ASP A 22 -16.118 -9.637 8.400 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.053 -10.457 5.858 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.914 -11.744 8.444 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.491 -12.502 6.921 1.00 0.00 H new ATOM 321 N HIS A 23 -19.338 -9.502 5.731 1.00 0.00 N ATOM 322 CA HIS A 23 -20.726 -9.076 5.596 1.00 0.00 C ATOM 323 C HIS A 23 -21.305 -9.526 4.259 1.00 0.00 C ATOM 324 O HIS A 23 -20.589 -9.625 3.262 1.00 0.00 O ATOM 325 CB HIS A 23 -20.829 -7.555 5.724 1.00 0.00 C ATOM 326 CG HIS A 23 -22.142 -7.088 6.274 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.809 -7.743 7.288 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.910 -6.023 5.947 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.932 -7.102 7.559 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.017 -6.054 6.759 1.00 0.00 N ATOM 0 H HIS A 23 -18.790 -9.434 4.873 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.302 -9.541 6.396 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.026 -7.198 6.369 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.674 -7.105 4.743 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.693 -5.286 5.188 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -24.657 -7.386 8.307 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.781 -5.378 6.747 1.00 0.00 H new ATOM 338 N PHE A 24 -22.606 -9.798 4.244 1.00 0.00 N ATOM 339 CA PHE A 24 -23.281 -10.240 3.029 1.00 0.00 C ATOM 340 C PHE A 24 -23.886 -9.055 2.282 1.00 0.00 C ATOM 341 O PHE A 24 -24.401 -8.119 2.893 1.00 0.00 O ATOM 342 CB PHE A 24 -24.374 -11.256 3.369 1.00 0.00 C ATOM 343 CG PHE A 24 -23.839 -12.599 3.774 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.547 -12.872 5.101 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.628 -13.590 2.829 1.00 0.00 C ATOM 346 CE1 PHE A 24 -23.055 -14.107 5.478 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.136 -14.827 3.199 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.848 -15.086 4.525 1.00 0.00 C ATOM 0 H PHE A 24 -23.214 -9.720 5.059 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.542 -10.714 2.384 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -24.988 -10.860 4.177 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.026 -11.379 2.504 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.706 -12.110 5.850 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.851 -13.393 1.791 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.833 -14.307 6.516 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.977 -15.591 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.462 -16.052 4.816 1.00 0.00 H new ATOM 358 N PHE A 25 -23.820 -9.104 0.956 1.00 0.00 N ATOM 359 CA PHE A 25 -24.359 -8.035 0.123 1.00 0.00 C ATOM 360 C PHE A 25 -25.682 -8.455 -0.512 1.00 0.00 C ATOM 361 O PHE A 25 -25.705 -9.065 -1.581 1.00 0.00 O ATOM 362 CB PHE A 25 -23.356 -7.652 -0.966 1.00 0.00 C ATOM 363 CG PHE A 25 -21.961 -7.444 -0.450 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.068 -8.501 -0.382 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.542 -6.191 -0.033 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.783 -8.313 0.092 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.259 -5.996 0.442 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.379 -7.059 0.505 1.00 0.00 C ATOM 0 H PHE A 25 -23.398 -9.873 0.435 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.540 -7.169 0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.341 -8.433 -1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.694 -6.738 -1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.380 -9.484 -0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.226 -5.357 -0.080 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.097 -9.145 0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.945 -5.014 0.763 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.376 -6.909 0.877 1.00 0.00 H new ATOM 378 N LYS A 26 -26.783 -8.124 0.155 1.00 0.00 N ATOM 379 CA LYS A 26 -28.110 -8.464 -0.343 1.00 0.00 C ATOM 380 C LYS A 26 -28.171 -8.339 -1.862 1.00 0.00 C ATOM 381 O LYS A 26 -28.777 -9.168 -2.540 1.00 0.00 O ATOM 382 CB LYS A 26 -29.165 -7.559 0.297 1.00 0.00 C ATOM 383 CG LYS A 26 -28.937 -6.080 0.035 1.00 0.00 C ATOM 384 CD LYS A 26 -29.494 -5.223 1.159 1.00 0.00 C ATOM 385 CE LYS A 26 -29.442 -3.743 0.810 1.00 0.00 C ATOM 386 NZ LYS A 26 -30.580 -3.338 -0.061 1.00 0.00 N ATOM 0 H LYS A 26 -26.782 -7.620 1.042 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.317 -9.500 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -30.149 -7.839 -0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.175 -7.732 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -27.869 -5.889 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -29.409 -5.799 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.524 -5.514 1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -28.925 -5.403 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -29.458 -3.153 1.726 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -28.502 -3.522 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -30.508 -2.323 -0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -30.550 -3.883 -0.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.477 -3.525 0.431 1.00 0.00 H new ATOM 400 N LYS A 27 -27.538 -7.297 -2.390 1.00 0.00 N ATOM 401 CA LYS A 27 -27.517 -7.063 -3.829 1.00 0.00 C ATOM 402 C LYS A 27 -26.128 -7.325 -4.403 1.00 0.00 C ATOM 403 O LYS A 27 -25.114 -7.213 -3.714 1.00 0.00 O ATOM 404 CB LYS A 27 -27.946 -5.627 -4.140 1.00 0.00 C ATOM 405 CG LYS A 27 -27.049 -4.575 -3.512 1.00 0.00 C ATOM 406 CD LYS A 27 -27.762 -3.239 -3.384 1.00 0.00 C ATOM 407 CE LYS A 27 -27.084 -2.342 -2.360 1.00 0.00 C ATOM 408 NZ LYS A 27 -25.839 -1.728 -2.897 1.00 0.00 N ATOM 0 H LYS A 27 -27.032 -6.601 -1.842 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.220 -7.754 -4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.956 -5.486 -5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.967 -5.478 -3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -26.726 -4.912 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.151 -4.453 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -27.778 -2.740 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -28.799 -3.405 -3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -27.774 -1.555 -2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -26.847 -2.923 -1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -25.034 -1.990 -2.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -25.672 -2.072 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -25.940 -0.693 -2.910 1.00 0.00 H new ATOM 422 N PRO A 28 -26.078 -7.681 -5.695 1.00 0.00 N ATOM 423 CA PRO A 28 -24.819 -7.964 -6.390 1.00 0.00 C ATOM 424 C PRO A 28 -23.979 -6.710 -6.603 1.00 0.00 C ATOM 425 O PRO A 28 -24.260 -5.905 -7.492 1.00 0.00 O ATOM 426 CB PRO A 28 -25.277 -8.536 -7.735 1.00 0.00 C ATOM 427 CG PRO A 28 -26.637 -7.966 -7.945 1.00 0.00 C ATOM 428 CD PRO A 28 -27.247 -7.835 -6.577 1.00 0.00 C ATOM 0 HA PRO A 28 -24.181 -8.639 -5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.599 -8.249 -8.539 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.303 -9.625 -7.714 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.582 -6.997 -8.442 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -27.239 -8.616 -8.580 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.913 -6.975 -6.515 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.836 -8.714 -6.314 1.00 0.00 H new ATOM 436 N LYS A 29 -22.948 -6.547 -5.781 1.00 0.00 N ATOM 437 CA LYS A 29 -22.065 -5.391 -5.880 1.00 0.00 C ATOM 438 C LYS A 29 -20.835 -5.716 -6.721 1.00 0.00 C ATOM 439 O LYS A 29 -20.532 -6.882 -6.971 1.00 0.00 O ATOM 440 CB LYS A 29 -21.635 -4.932 -4.485 1.00 0.00 C ATOM 441 CG LYS A 29 -21.416 -3.433 -4.378 1.00 0.00 C ATOM 442 CD LYS A 29 -22.666 -2.720 -3.891 1.00 0.00 C ATOM 443 CE LYS A 29 -22.320 -1.470 -3.096 1.00 0.00 C ATOM 444 NZ LYS A 29 -23.338 -0.398 -3.277 1.00 0.00 N ATOM 0 H LYS A 29 -22.703 -7.202 -5.038 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.614 -4.586 -6.368 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.394 -5.232 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.714 -5.446 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.592 -3.233 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -21.126 -3.036 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.288 -2.449 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.254 -3.396 -3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.242 -1.722 -2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.343 -1.100 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.860 0.509 -3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.948 -0.631 -4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.918 -0.321 -2.417 1.00 0.00 H new ATOM 458 N PHE A 30 -20.129 -4.676 -7.155 1.00 0.00 N ATOM 459 CA PHE A 30 -18.932 -4.851 -7.968 1.00 0.00 C ATOM 460 C PHE A 30 -17.682 -4.449 -7.190 1.00 0.00 C ATOM 461 O PHE A 30 -17.679 -3.449 -6.472 1.00 0.00 O ATOM 462 CB PHE A 30 -19.035 -4.024 -9.251 1.00 0.00 C ATOM 463 CG PHE A 30 -19.795 -4.712 -10.349 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.107 -5.114 -10.155 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.197 -4.957 -11.574 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.807 -5.749 -11.163 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.893 -5.591 -12.587 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.200 -5.987 -12.381 1.00 0.00 C ATOM 0 H PHE A 30 -20.366 -3.704 -6.957 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.853 -5.906 -8.229 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.520 -3.075 -9.024 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -18.031 -3.792 -9.606 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.588 -4.929 -9.206 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.175 -4.649 -11.740 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.828 -6.059 -10.999 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.415 -5.776 -13.538 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.746 -6.482 -13.170 1.00 0.00 H new ATOM 478 N CYS A 31 -16.622 -5.236 -7.337 1.00 0.00 N ATOM 479 CA CYS A 31 -15.366 -4.965 -6.649 1.00 0.00 C ATOM 480 C CYS A 31 -14.718 -3.690 -7.181 1.00 0.00 C ATOM 481 O CYS A 31 -15.120 -3.164 -8.219 1.00 0.00 O ATOM 482 CB CYS A 31 -14.406 -6.145 -6.812 1.00 0.00 C ATOM 483 SG CYS A 31 -14.689 -7.503 -5.631 1.00 0.00 S ATOM 0 H CYS A 31 -16.608 -6.068 -7.927 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.583 -4.826 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.496 -6.535 -7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.383 -5.786 -6.698 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.345 -8.632 -6.177 1.00 0.00 H new ATOM 488 N ASP A 32 -13.713 -3.201 -6.464 1.00 0.00 N ATOM 489 CA ASP A 32 -13.007 -1.989 -6.865 1.00 0.00 C ATOM 490 C ASP A 32 -11.603 -2.316 -7.361 1.00 0.00 C ATOM 491 O ASP A 32 -10.960 -1.500 -8.022 1.00 0.00 O ATOM 492 CB ASP A 32 -12.931 -1.007 -5.694 1.00 0.00 C ATOM 493 CG ASP A 32 -12.831 0.435 -6.153 1.00 0.00 C ATOM 494 OD1 ASP A 32 -13.550 0.805 -7.105 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.033 1.192 -5.562 1.00 0.00 O ATOM 0 H ASP A 32 -13.368 -3.625 -5.602 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.563 -1.528 -7.681 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.815 -1.125 -5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.066 -1.249 -5.076 1.00 0.00 H new ATOM 500 N VAL A 33 -11.131 -3.516 -7.038 1.00 0.00 N ATOM 501 CA VAL A 33 -9.803 -3.952 -7.451 1.00 0.00 C ATOM 502 C VAL A 33 -9.877 -4.859 -8.675 1.00 0.00 C ATOM 503 O VAL A 33 -9.273 -4.574 -9.710 1.00 0.00 O ATOM 504 CB VAL A 33 -9.079 -4.701 -6.316 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.649 -5.027 -6.718 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.107 -3.880 -5.035 1.00 0.00 C ATOM 0 H VAL A 33 -11.649 -4.204 -6.491 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.240 -3.053 -7.701 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.602 -5.640 -6.132 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.154 -5.556 -5.904 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.656 -5.656 -7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.111 -4.103 -6.931 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.591 -4.423 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.609 -2.925 -5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.141 -3.702 -4.739 1.00 0.00 H new ATOM 516 N CYS A 34 -10.623 -5.951 -8.551 1.00 0.00 N ATOM 517 CA CYS A 34 -10.778 -6.901 -9.646 1.00 0.00 C ATOM 518 C CYS A 34 -11.843 -6.426 -10.631 1.00 0.00 C ATOM 519 O CYS A 34 -11.749 -6.678 -11.832 1.00 0.00 O ATOM 520 CB CYS A 34 -11.151 -8.282 -9.103 1.00 0.00 C ATOM 521 SG CYS A 34 -12.881 -8.422 -8.551 1.00 0.00 S ATOM 0 H CYS A 34 -11.130 -6.200 -7.702 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.825 -6.970 -10.171 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.967 -9.027 -9.877 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.494 -8.522 -8.267 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.192 -9.677 -8.413 1.00 0.00 H new ATOM 526 N ALA A 35 -12.854 -5.736 -10.114 1.00 0.00 N ATOM 527 CA ALA A 35 -13.935 -5.223 -10.947 1.00 0.00 C ATOM 528 C ALA A 35 -14.830 -6.354 -11.441 1.00 0.00 C ATOM 529 O ALA A 35 -15.236 -6.375 -12.603 1.00 0.00 O ATOM 530 CB ALA A 35 -13.369 -4.442 -12.124 1.00 0.00 C ATOM 0 H ALA A 35 -12.947 -5.519 -9.122 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.543 -4.553 -10.339 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.187 -4.065 -12.738 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.777 -3.605 -11.754 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.737 -5.096 -12.725 1.00 0.00 H new ATOM 536 N ARG A 36 -15.135 -7.293 -10.552 1.00 0.00 N ATOM 537 CA ARG A 36 -15.981 -8.429 -10.899 1.00 0.00 C ATOM 538 C ARG A 36 -17.142 -8.562 -9.917 1.00 0.00 C ATOM 539 O ARG A 36 -16.937 -8.649 -8.707 1.00 0.00 O ATOM 540 CB ARG A 36 -15.160 -9.719 -10.912 1.00 0.00 C ATOM 541 CG ARG A 36 -14.136 -9.778 -12.034 1.00 0.00 C ATOM 542 CD ARG A 36 -14.715 -10.426 -13.282 1.00 0.00 C ATOM 543 NE ARG A 36 -13.717 -10.566 -14.339 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.793 -11.473 -15.307 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.815 -12.316 -15.350 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.845 -11.538 -16.233 1.00 0.00 N ATOM 0 H ARG A 36 -14.809 -7.290 -9.586 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.388 -8.256 -11.895 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.646 -9.822 -9.956 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.836 -10.569 -11.003 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.795 -8.770 -12.271 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.263 -10.340 -11.702 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.115 -11.408 -13.028 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.549 -9.827 -13.648 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.918 -9.933 -14.334 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.545 -12.269 -14.639 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.871 -13.012 -16.094 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.057 -10.891 -16.202 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.904 -12.235 -16.976 1.00 0.00 H new ATOM 560 N MET A 37 -18.360 -8.576 -10.448 1.00 0.00 N ATOM 561 CA MET A 37 -19.553 -8.699 -9.618 1.00 0.00 C ATOM 562 C MET A 37 -19.380 -9.801 -8.577 1.00 0.00 C ATOM 563 O MET A 37 -19.067 -10.943 -8.915 1.00 0.00 O ATOM 564 CB MET A 37 -20.777 -8.991 -10.488 1.00 0.00 C ATOM 565 CG MET A 37 -20.871 -10.439 -10.939 1.00 0.00 C ATOM 566 SD MET A 37 -21.989 -10.660 -12.337 1.00 0.00 S ATOM 567 CE MET A 37 -23.548 -10.170 -11.604 1.00 0.00 C ATOM 0 H MET A 37 -18.547 -8.504 -11.448 1.00 0.00 H new ATOM 0 HA MET A 37 -19.703 -7.753 -9.098 1.00 0.00 H new ATOM 0 HB2 MET A 37 -21.678 -8.733 -9.931 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.750 -8.346 -11.367 1.00 0.00 H new ATOM 0 HG2 MET A 37 -19.878 -10.795 -11.213 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.212 -11.054 -10.106 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.354 -10.337 -12.318 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.730 -10.761 -10.707 1.00 0.00 H new ATOM 0 HE3 MET A 37 -23.510 -9.113 -11.340 1.00 0.00 H new ATOM 577 N ILE A 38 -19.586 -9.451 -7.312 1.00 0.00 N ATOM 578 CA ILE A 38 -19.453 -10.411 -6.223 1.00 0.00 C ATOM 579 C ILE A 38 -20.727 -11.232 -6.056 1.00 0.00 C ATOM 580 O ILE A 38 -21.673 -10.803 -5.395 1.00 0.00 O ATOM 581 CB ILE A 38 -19.129 -9.710 -4.891 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.856 -8.871 -5.027 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.978 -10.734 -3.776 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.718 -7.806 -3.962 1.00 0.00 C ATOM 0 H ILE A 38 -19.846 -8.510 -7.016 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.628 -11.074 -6.485 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.955 -9.045 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.989 -9.531 -4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.847 -8.396 -6.008 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.749 -10.223 -2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.908 -11.292 -3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.169 -11.422 -4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.794 -7.251 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.566 -7.123 -4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.695 -8.276 -2.979 1.00 0.00 H new ATOM 596 N VAL A 39 -20.744 -12.417 -6.659 1.00 0.00 N ATOM 597 CA VAL A 39 -21.901 -13.300 -6.575 1.00 0.00 C ATOM 598 C VAL A 39 -21.480 -14.725 -6.232 1.00 0.00 C ATOM 599 O VAL A 39 -22.168 -15.426 -5.489 1.00 0.00 O ATOM 600 CB VAL A 39 -22.694 -13.315 -7.895 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.808 -13.769 -9.045 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.920 -14.206 -7.770 1.00 0.00 C ATOM 0 H VAL A 39 -19.970 -12.787 -7.211 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.539 -12.911 -5.782 1.00 0.00 H new ATOM 0 HB VAL A 39 -23.032 -12.301 -8.108 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.385 -13.773 -9.969 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.965 -13.085 -9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.437 -14.774 -8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.468 -14.205 -8.712 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.608 -15.223 -7.533 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.564 -13.830 -6.975 1.00 0.00 H new ATOM 612 N LEU A 40 -20.345 -15.148 -6.778 1.00 0.00 N ATOM 613 CA LEU A 40 -19.830 -16.491 -6.530 1.00 0.00 C ATOM 614 C LEU A 40 -20.113 -16.926 -5.096 1.00 0.00 C ATOM 615 O LEU A 40 -20.781 -17.932 -4.862 1.00 0.00 O ATOM 616 CB LEU A 40 -18.326 -16.540 -6.803 1.00 0.00 C ATOM 617 CG LEU A 40 -17.871 -15.990 -8.155 1.00 0.00 C ATOM 618 CD1 LEU A 40 -17.450 -14.534 -8.024 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.731 -16.828 -8.716 1.00 0.00 C ATOM 0 H LEU A 40 -19.764 -14.581 -7.395 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.338 -17.179 -7.206 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.816 -15.983 -6.017 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.996 -17.576 -6.725 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.710 -16.044 -8.849 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.129 -14.159 -8.996 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.293 -13.942 -7.667 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.626 -14.456 -7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.420 -16.422 -9.679 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -15.889 -16.807 -8.024 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.066 -17.857 -8.848 1.00 0.00 H new ATOM 631 N ASN A 41 -19.602 -16.159 -4.138 1.00 0.00 N ATOM 632 CA ASN A 41 -19.801 -16.464 -2.726 1.00 0.00 C ATOM 633 C ASN A 41 -21.133 -15.908 -2.232 1.00 0.00 C ATOM 634 O ASN A 41 -21.170 -15.031 -1.371 1.00 0.00 O ATOM 635 CB ASN A 41 -18.655 -15.889 -1.892 1.00 0.00 C ATOM 636 CG ASN A 41 -17.327 -16.556 -2.195 1.00 0.00 C ATOM 637 OD1 ASN A 41 -17.285 -17.675 -2.707 1.00 0.00 O ATOM 638 ND2 ASN A 41 -16.235 -15.870 -1.881 1.00 0.00 N ATOM 0 H ASN A 41 -19.047 -15.322 -4.314 1.00 0.00 H new ATOM 0 HA ASN A 41 -19.815 -17.548 -2.613 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -18.573 -14.819 -2.082 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -18.885 -16.008 -0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -15.313 -16.267 -2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -16.318 -14.946 -1.458 1.00 0.00 H new ATOM 645 N ASN A 42 -22.225 -16.428 -2.783 1.00 0.00 N ATOM 646 CA ASN A 42 -23.560 -15.984 -2.398 1.00 0.00 C ATOM 647 C ASN A 42 -23.555 -14.505 -2.023 1.00 0.00 C ATOM 648 O ASN A 42 -24.185 -14.098 -1.047 1.00 0.00 O ATOM 649 CB ASN A 42 -24.079 -16.817 -1.225 1.00 0.00 C ATOM 650 CG ASN A 42 -24.328 -18.263 -1.608 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.296 -18.575 -2.302 1.00 0.00 O ATOM 652 ND2 ASN A 42 -23.453 -19.154 -1.157 1.00 0.00 N ATOM 0 H ASN A 42 -22.212 -17.157 -3.497 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.222 -16.121 -3.253 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.357 -16.779 -0.409 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.005 -16.378 -0.853 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -23.569 -20.142 -1.383 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -22.665 -18.851 -0.585 1.00 0.00 H new ATOM 659 N LYS A 43 -22.839 -13.704 -2.806 1.00 0.00 N ATOM 660 CA LYS A 43 -22.752 -12.270 -2.558 1.00 0.00 C ATOM 661 C LYS A 43 -22.105 -11.990 -1.205 1.00 0.00 C ATOM 662 O LYS A 43 -22.652 -11.251 -0.386 1.00 0.00 O ATOM 663 CB LYS A 43 -24.144 -11.637 -2.611 1.00 0.00 C ATOM 664 CG LYS A 43 -24.699 -11.504 -4.019 1.00 0.00 C ATOM 665 CD LYS A 43 -26.180 -11.167 -4.005 1.00 0.00 C ATOM 666 CE LYS A 43 -27.037 -12.424 -3.998 1.00 0.00 C ATOM 667 NZ LYS A 43 -28.422 -12.149 -3.526 1.00 0.00 N ATOM 0 H LYS A 43 -22.311 -14.024 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.130 -11.829 -3.337 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.830 -12.238 -2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -24.103 -10.650 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.153 -10.727 -4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.542 -12.436 -4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.409 -10.564 -3.126 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.425 -10.563 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -27.073 -12.845 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.576 -13.174 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.649 -12.778 -2.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -28.493 -11.159 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -29.093 -12.318 -4.302 1.00 0.00 H new ATOM 681 N PHE A 44 -20.938 -12.583 -0.978 1.00 0.00 N ATOM 682 CA PHE A 44 -20.217 -12.396 0.275 1.00 0.00 C ATOM 683 C PHE A 44 -18.744 -12.094 0.015 1.00 0.00 C ATOM 684 O PHE A 44 -18.115 -12.708 -0.846 1.00 0.00 O ATOM 685 CB PHE A 44 -20.346 -13.642 1.153 1.00 0.00 C ATOM 686 CG PHE A 44 -19.328 -13.707 2.256 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.087 -14.282 2.038 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.613 -13.193 3.510 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.149 -14.344 3.051 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.679 -13.251 4.528 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.445 -13.826 4.297 1.00 0.00 C ATOM 0 H PHE A 44 -20.471 -13.197 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.658 -11.546 0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.345 -13.667 1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.249 -14.529 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.850 -14.687 1.065 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.576 -12.741 3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.186 -14.797 2.869 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.914 -12.847 5.502 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.712 -13.871 5.089 1.00 0.00 H new ATOM 701 N GLY A 45 -18.199 -11.142 0.767 1.00 0.00 N ATOM 702 CA GLY A 45 -16.805 -10.773 0.603 1.00 0.00 C ATOM 703 C GLY A 45 -16.281 -9.955 1.766 1.00 0.00 C ATOM 704 O GLY A 45 -16.296 -10.408 2.911 1.00 0.00 O ATOM 0 H GLY A 45 -18.698 -10.620 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.203 -11.676 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.689 -10.203 -0.319 1.00 0.00 H new ATOM 708 N LEU A 46 -15.815 -8.745 1.474 1.00 0.00 N ATOM 709 CA LEU A 46 -15.282 -7.861 2.504 1.00 0.00 C ATOM 710 C LEU A 46 -15.714 -6.419 2.260 1.00 0.00 C ATOM 711 O LEU A 46 -15.397 -5.832 1.226 1.00 0.00 O ATOM 712 CB LEU A 46 -13.755 -7.949 2.540 1.00 0.00 C ATOM 713 CG LEU A 46 -13.171 -9.210 3.177 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.657 -9.226 3.038 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.574 -9.303 4.642 1.00 0.00 C ATOM 0 H LEU A 46 -15.796 -8.354 0.532 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.681 -8.183 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.383 -7.876 1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.374 -7.083 3.081 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.573 -10.078 2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.259 -10.131 3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.388 -9.207 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.237 -8.352 3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.150 -10.207 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.201 -8.430 5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.661 -9.339 4.719 1.00 0.00 H new ATOM 727 N ARG A 47 -16.436 -5.852 3.221 1.00 0.00 N ATOM 728 CA ARG A 47 -16.910 -4.478 3.112 1.00 0.00 C ATOM 729 C ARG A 47 -16.217 -3.580 4.132 1.00 0.00 C ATOM 730 O ARG A 47 -16.190 -3.884 5.325 1.00 0.00 O ATOM 731 CB ARG A 47 -18.426 -4.421 3.313 1.00 0.00 C ATOM 732 CG ARG A 47 -18.965 -3.010 3.481 1.00 0.00 C ATOM 733 CD ARG A 47 -19.325 -2.388 2.140 1.00 0.00 C ATOM 734 NE ARG A 47 -20.401 -1.409 2.262 1.00 0.00 N ATOM 735 CZ ARG A 47 -21.030 -0.874 1.221 1.00 0.00 C ATOM 736 NH1 ARG A 47 -20.692 -1.224 -0.012 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.000 0.011 1.413 1.00 0.00 N ATOM 0 H ARG A 47 -16.706 -6.324 4.084 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.669 -4.116 2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -18.915 -4.888 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.690 -5.009 4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -19.846 -3.030 4.122 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.220 -2.392 3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -18.444 -1.907 1.715 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -19.626 -3.173 1.446 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.686 -1.120 3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -19.948 -1.905 -0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -21.176 -0.812 -0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.264 0.281 2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -22.482 0.421 0.613 1.00 0.00 H new ATOM 751 N CYS A 48 -15.656 -2.474 3.655 1.00 0.00 N ATOM 752 CA CYS A 48 -14.961 -1.532 4.524 1.00 0.00 C ATOM 753 C CYS A 48 -15.946 -0.804 5.434 1.00 0.00 C ATOM 754 O CYS A 48 -17.160 -0.965 5.310 1.00 0.00 O ATOM 755 CB CYS A 48 -14.176 -0.519 3.689 1.00 0.00 C ATOM 756 SG CYS A 48 -12.745 0.207 4.551 1.00 0.00 S ATOM 0 H CYS A 48 -15.669 -2.208 2.670 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.266 -2.095 5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.829 -1.007 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.848 0.283 3.384 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.902 1.494 4.644 1.00 0.00 H new ATOM 761 N LYS A 49 -15.414 -0.001 6.350 1.00 0.00 N ATOM 762 CA LYS A 49 -16.243 0.754 7.281 1.00 0.00 C ATOM 763 C LYS A 49 -16.225 2.242 6.943 1.00 0.00 C ATOM 764 O LYS A 49 -17.261 2.904 6.959 1.00 0.00 O ATOM 765 CB LYS A 49 -15.759 0.541 8.717 1.00 0.00 C ATOM 766 CG LYS A 49 -14.326 0.990 8.948 1.00 0.00 C ATOM 767 CD LYS A 49 -13.961 0.952 10.423 1.00 0.00 C ATOM 768 CE LYS A 49 -14.379 2.230 11.134 1.00 0.00 C ATOM 769 NZ LYS A 49 -14.133 2.155 12.600 1.00 0.00 N ATOM 0 H LYS A 49 -14.411 0.143 6.467 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.267 0.391 7.192 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.415 1.084 9.397 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.845 -0.516 8.968 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.647 0.347 8.388 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.195 2.002 8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -14.443 0.097 10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -12.885 0.810 10.529 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.830 3.074 10.716 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.437 2.417 10.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.431 3.045 13.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.677 1.365 13.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -13.119 2.002 12.775 1.00 0.00 H new ATOM 783 N ASN A 50 -15.040 2.759 6.636 1.00 0.00 N ATOM 784 CA ASN A 50 -14.887 4.169 6.292 1.00 0.00 C ATOM 785 C ASN A 50 -15.377 4.439 4.873 1.00 0.00 C ATOM 786 O ASN A 50 -16.347 5.168 4.667 1.00 0.00 O ATOM 787 CB ASN A 50 -13.424 4.593 6.429 1.00 0.00 C ATOM 788 CG ASN A 50 -12.806 4.127 7.733 1.00 0.00 C ATOM 789 OD1 ASN A 50 -12.295 2.902 7.742 1.00 0.00 O flip ATOM 790 ND2 ASN A 50 -12.789 4.861 8.722 1.00 0.00 N flip ATOM 0 H ASN A 50 -14.172 2.224 6.618 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.493 4.754 6.983 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.852 4.189 5.594 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.356 5.679 6.366 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.194 5.796 8.670 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.370 4.534 9.593 1.00 0.00 H new ATOM 797 N CYS A 51 -14.699 3.845 3.896 1.00 0.00 N ATOM 798 CA CYS A 51 -15.063 4.021 2.496 1.00 0.00 C ATOM 799 C CYS A 51 -16.176 3.056 2.098 1.00 0.00 C ATOM 800 O CYS A 51 -16.857 3.256 1.092 1.00 0.00 O ATOM 801 CB CYS A 51 -13.842 3.806 1.599 1.00 0.00 C ATOM 802 SG CYS A 51 -13.284 2.074 1.506 1.00 0.00 S ATOM 0 H CYS A 51 -13.894 3.237 4.049 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.426 5.041 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.077 4.155 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.021 4.422 1.967 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.031 1.635 2.703 1.00 0.00 H new ATOM 807 N LYS A 52 -16.356 2.008 2.895 1.00 0.00 N ATOM 808 CA LYS A 52 -17.387 1.012 2.629 1.00 0.00 C ATOM 809 C LYS A 52 -17.236 0.434 1.226 1.00 0.00 C ATOM 810 O LYS A 52 -18.182 0.436 0.437 1.00 0.00 O ATOM 811 CB LYS A 52 -18.777 1.631 2.791 1.00 0.00 C ATOM 812 CG LYS A 52 -18.975 2.342 4.119 1.00 0.00 C ATOM 813 CD LYS A 52 -19.344 1.367 5.224 1.00 0.00 C ATOM 814 CE LYS A 52 -20.845 1.127 5.278 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.219 0.204 6.385 1.00 0.00 N ATOM 0 H LYS A 52 -15.801 1.827 3.731 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.270 0.203 3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.947 2.339 1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.528 0.847 2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.061 2.871 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.759 3.092 4.018 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -18.829 0.420 5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.002 1.756 6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -21.361 2.078 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.181 0.710 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -22.250 0.066 6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.747 -0.713 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -20.922 0.613 7.294 1.00 0.00 H new ATOM 829 N THR A 53 -16.041 -0.061 0.919 1.00 0.00 N ATOM 830 CA THR A 53 -15.767 -0.642 -0.389 1.00 0.00 C ATOM 831 C THR A 53 -15.982 -2.151 -0.376 1.00 0.00 C ATOM 832 O THR A 53 -15.727 -2.815 0.627 1.00 0.00 O ATOM 833 CB THR A 53 -14.326 -0.344 -0.845 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.201 -0.572 -2.253 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.330 -1.216 -0.095 1.00 0.00 C ATOM 0 H THR A 53 -15.247 -0.071 1.559 1.00 0.00 H new ATOM 0 HA THR A 53 -16.464 -0.184 -1.091 1.00 0.00 H new ATOM 0 HB THR A 53 -14.108 0.701 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.283 -0.379 -2.535 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.319 -0.988 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.407 -1.019 0.974 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.549 -2.266 -0.288 1.00 0.00 H new ATOM 843 N ASN A 54 -16.453 -2.686 -1.498 1.00 0.00 N ATOM 844 CA ASN A 54 -16.703 -4.118 -1.615 1.00 0.00 C ATOM 845 C ASN A 54 -15.559 -4.811 -2.350 1.00 0.00 C ATOM 846 O ASN A 54 -15.231 -4.457 -3.483 1.00 0.00 O ATOM 847 CB ASN A 54 -18.022 -4.369 -2.350 1.00 0.00 C ATOM 848 CG ASN A 54 -19.129 -3.444 -1.882 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.119 -2.212 -2.377 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -19.982 -3.833 -1.085 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.669 -2.150 -2.338 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.771 -4.533 -0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.869 -4.236 -3.421 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.328 -5.404 -2.198 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.951 -4.789 -0.731 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.721 -3.200 -0.779 1.00 0.00 H new ATOM 857 N ILE A 55 -14.958 -5.800 -1.697 1.00 0.00 N ATOM 858 CA ILE A 55 -13.852 -6.544 -2.289 1.00 0.00 C ATOM 859 C ILE A 55 -13.868 -8.001 -1.841 1.00 0.00 C ATOM 860 O ILE A 55 -14.243 -8.310 -0.710 1.00 0.00 O ATOM 861 CB ILE A 55 -12.493 -5.920 -1.921 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.344 -5.830 -0.401 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.353 -4.544 -2.555 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.954 -5.434 0.047 1.00 0.00 C ATOM 0 H ILE A 55 -15.218 -6.105 -0.759 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.983 -6.497 -3.370 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.699 -6.559 -2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.061 -5.105 -0.016 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.598 -6.795 0.039 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.387 -4.116 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.420 -4.634 -3.639 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.151 -3.895 -2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.921 -5.390 1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.234 -6.171 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.704 -4.456 -0.363 1.00 0.00 H new ATOM 876 N HIS A 56 -13.457 -8.894 -2.736 1.00 0.00 N ATOM 877 CA HIS A 56 -13.421 -10.320 -2.432 1.00 0.00 C ATOM 878 C HIS A 56 -12.400 -10.617 -1.338 1.00 0.00 C ATOM 879 O HIS A 56 -11.559 -9.778 -1.017 1.00 0.00 O ATOM 880 CB HIS A 56 -13.087 -11.123 -3.689 1.00 0.00 C ATOM 881 CG HIS A 56 -14.242 -11.268 -4.632 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.217 -10.801 -5.929 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.460 -11.832 -4.460 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.371 -11.071 -6.514 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.142 -11.697 -5.644 1.00 0.00 N ATOM 0 H HIS A 56 -13.144 -8.655 -3.677 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.407 -10.615 -2.073 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.261 -10.639 -4.211 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.741 -12.114 -3.396 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.431 -10.322 -6.368 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.827 -12.301 -3.559 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.638 -10.822 -7.530 1.00 0.00 H new ATOM 893 N GLU A 57 -12.480 -11.817 -0.770 1.00 0.00 N ATOM 894 CA GLU A 57 -11.563 -12.222 0.289 1.00 0.00 C ATOM 895 C GLU A 57 -10.116 -12.164 -0.193 1.00 0.00 C ATOM 896 O GLU A 57 -9.181 -12.209 0.608 1.00 0.00 O ATOM 897 CB GLU A 57 -11.896 -13.637 0.768 1.00 0.00 C ATOM 898 CG GLU A 57 -11.287 -13.981 2.117 1.00 0.00 C ATOM 899 CD GLU A 57 -11.244 -15.475 2.373 1.00 0.00 C ATOM 900 OE1 GLU A 57 -10.382 -16.155 1.780 1.00 0.00 O ATOM 901 OE2 GLU A 57 -12.074 -15.964 3.169 1.00 0.00 O ATOM 0 H GLU A 57 -13.169 -12.524 -1.025 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.679 -11.527 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.979 -13.746 0.829 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.545 -14.355 0.027 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.276 -13.578 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.863 -13.497 2.906 1.00 0.00 H new ATOM 908 N HIS A 58 -9.939 -12.066 -1.507 1.00 0.00 N ATOM 909 CA HIS A 58 -8.606 -12.002 -2.096 1.00 0.00 C ATOM 910 C HIS A 58 -8.310 -10.599 -2.617 1.00 0.00 C ATOM 911 O HIS A 58 -7.150 -10.200 -2.730 1.00 0.00 O ATOM 912 CB HIS A 58 -8.479 -13.018 -3.232 1.00 0.00 C ATOM 913 CG HIS A 58 -9.678 -13.070 -4.127 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.929 -12.130 -5.104 1.00 0.00 N ATOM 915 CD2 HIS A 58 -10.698 -13.958 -4.190 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.053 -12.437 -5.728 1.00 0.00 C ATOM 917 NE2 HIS A 58 -11.539 -13.542 -5.192 1.00 0.00 N ATOM 0 H HIS A 58 -10.701 -12.029 -2.184 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.880 -12.243 -1.320 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.600 -12.774 -3.829 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.311 -14.007 -2.806 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.826 -14.831 -3.568 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.498 -11.879 -6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.399 -14.010 -5.476 1.00 0.00 H new ATOM 925 N CYS A 59 -9.364 -9.856 -2.934 1.00 0.00 N ATOM 926 CA CYS A 59 -9.218 -8.498 -3.445 1.00 0.00 C ATOM 927 C CYS A 59 -8.829 -7.535 -2.326 1.00 0.00 C ATOM 928 O CYS A 59 -8.739 -6.326 -2.538 1.00 0.00 O ATOM 929 CB CYS A 59 -10.519 -8.035 -4.102 1.00 0.00 C ATOM 930 SG CYS A 59 -10.942 -8.935 -5.629 1.00 0.00 S ATOM 0 H CYS A 59 -10.330 -10.171 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.423 -8.501 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.335 -8.149 -3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.440 -6.972 -4.329 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.733 -8.205 -6.358 1.00 0.00 H new ATOM 935 N GLN A 60 -8.601 -8.081 -1.136 1.00 0.00 N ATOM 936 CA GLN A 60 -8.223 -7.271 0.016 1.00 0.00 C ATOM 937 C GLN A 60 -6.706 -7.207 0.162 1.00 0.00 C ATOM 938 O GLN A 60 -6.158 -6.199 0.608 1.00 0.00 O ATOM 939 CB GLN A 60 -8.847 -7.838 1.292 1.00 0.00 C ATOM 940 CG GLN A 60 -8.105 -9.043 1.848 1.00 0.00 C ATOM 941 CD GLN A 60 -8.427 -9.304 3.306 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.994 -10.472 3.588 1.00 0.00 O flip ATOM 943 NE2 GLN A 60 -8.169 -8.466 4.171 1.00 0.00 N flip ATOM 0 H GLN A 60 -8.671 -9.080 -0.944 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.597 -6.260 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.875 -7.057 2.051 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.880 -8.120 1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.360 -9.925 1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.032 -8.886 1.739 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.733 -7.582 3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.391 -8.657 5.148 1.00 0.00 H new ATOM 952 N SER A 61 -6.034 -8.289 -0.216 1.00 0.00 N ATOM 953 CA SER A 61 -4.580 -8.357 -0.123 1.00 0.00 C ATOM 954 C SER A 61 -3.934 -7.168 -0.828 1.00 0.00 C ATOM 955 O SER A 61 -2.945 -6.612 -0.351 1.00 0.00 O ATOM 956 CB SER A 61 -4.070 -9.665 -0.732 1.00 0.00 C ATOM 957 OG SER A 61 -2.676 -9.813 -0.526 1.00 0.00 O ATOM 0 H SER A 61 -6.473 -9.131 -0.590 1.00 0.00 H new ATOM 0 HA SER A 61 -4.306 -8.324 0.931 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.598 -10.508 -0.286 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.287 -9.682 -1.800 1.00 0.00 H new ATOM 0 HG SER A 61 -2.374 -10.657 -0.923 1.00 0.00 H new ATOM 963 N TYR A 62 -4.501 -6.784 -1.966 1.00 0.00 N ATOM 964 CA TYR A 62 -3.980 -5.663 -2.739 1.00 0.00 C ATOM 965 C TYR A 62 -4.245 -4.340 -2.027 1.00 0.00 C ATOM 966 O TYR A 62 -3.501 -3.373 -2.190 1.00 0.00 O ATOM 967 CB TYR A 62 -4.611 -5.640 -4.132 1.00 0.00 C ATOM 968 CG TYR A 62 -4.911 -7.016 -4.684 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.908 -7.967 -4.816 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.199 -7.364 -5.072 1.00 0.00 C ATOM 971 CE1 TYR A 62 -4.177 -9.225 -5.320 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.478 -8.620 -5.576 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.464 -9.546 -5.698 1.00 0.00 C ATOM 974 OH TYR A 62 -5.737 -10.798 -6.200 1.00 0.00 O ATOM 0 H TYR A 62 -5.321 -7.232 -2.374 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.902 -5.792 -2.837 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.535 -5.064 -4.093 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.940 -5.121 -4.817 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.900 -7.719 -4.519 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.995 -6.641 -4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.385 -9.952 -5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.485 -8.875 -5.873 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.690 -10.863 -6.417 1.00 0.00 H new ATOM 984 N VAL A 63 -5.313 -4.305 -1.235 1.00 0.00 N ATOM 985 CA VAL A 63 -5.677 -3.103 -0.495 1.00 0.00 C ATOM 986 C VAL A 63 -5.630 -3.348 1.009 1.00 0.00 C ATOM 987 O VAL A 63 -6.422 -2.785 1.764 1.00 0.00 O ATOM 988 CB VAL A 63 -7.085 -2.612 -0.880 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.186 -2.405 -2.384 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.142 -3.593 -0.397 1.00 0.00 C ATOM 0 H VAL A 63 -5.941 -5.096 -1.090 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.948 -2.336 -0.758 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.262 -1.653 -0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.188 -2.058 -2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.454 -1.661 -2.699 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.988 -3.347 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.131 -3.230 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.970 -4.567 -0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.084 -3.686 0.688 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.695 -4.191 1.437 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.545 -4.510 2.852 1.00 0.00 C ATOM 1002 C GLU A 64 -3.784 -3.407 3.581 1.00 0.00 C ATOM 1003 O GLU A 64 -4.109 -3.060 4.716 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.818 -5.845 3.022 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.752 -7.026 3.228 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.022 -8.277 3.674 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.821 -8.408 3.356 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -4.650 -9.126 4.341 1.00 0.00 O ATOM 0 H GLU A 64 -4.031 -4.665 0.825 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.541 -4.589 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.203 -6.029 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.142 -5.775 3.874 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.504 -6.764 3.972 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.282 -7.231 2.298 1.00 0.00 H new ATOM 1015 N MET A 65 -2.769 -2.860 2.920 1.00 0.00 N ATOM 1016 CA MET A 65 -1.961 -1.796 3.504 1.00 0.00 C ATOM 1017 C MET A 65 -2.125 -0.497 2.722 1.00 0.00 C ATOM 1018 O MET A 65 -1.222 0.339 2.695 1.00 0.00 O ATOM 1019 CB MET A 65 -0.487 -2.204 3.535 1.00 0.00 C ATOM 1020 CG MET A 65 -0.222 -3.465 4.341 1.00 0.00 C ATOM 1021 SD MET A 65 0.038 -3.129 6.093 1.00 0.00 S ATOM 1022 CE MET A 65 1.155 -4.458 6.531 1.00 0.00 C ATOM 0 H MET A 65 -2.487 -3.136 1.980 1.00 0.00 H new ATOM 0 HA MET A 65 -2.306 -1.631 4.525 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.139 -2.356 2.513 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.099 -1.386 3.953 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.064 -4.148 4.227 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.655 -3.971 3.938 1.00 0.00 H new ATOM 0 HE1 MET A 65 1.409 -4.386 7.588 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.673 -5.417 6.338 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.063 -4.382 5.933 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.282 -0.335 2.087 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.562 0.862 1.303 1.00 0.00 C ATOM 1034 C GLN A 66 -4.408 1.848 2.101 1.00 0.00 C ATOM 1035 O GLN A 66 -5.449 1.486 2.649 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.278 0.490 0.004 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.530 1.677 -0.912 1.00 0.00 C ATOM 1038 CD GLN A 66 -4.760 1.264 -2.353 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -3.861 0.739 -3.011 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -5.969 1.497 -2.850 1.00 0.00 N ATOM 0 H GLN A 66 -4.040 -1.017 2.100 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.612 1.339 1.061 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.683 -0.251 -0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.231 0.019 0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.398 2.230 -0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.678 2.355 -0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -6.684 1.934 -2.269 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -6.183 1.239 -3.813 1.00 0.00 H new ATOM 1049 N ARG A 67 -3.955 3.096 2.160 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.671 4.135 2.892 1.00 0.00 C ATOM 1051 C ARG A 67 -6.123 4.222 2.432 1.00 0.00 C ATOM 1052 O ARG A 67 -6.414 4.131 1.239 1.00 0.00 O ATOM 1053 CB ARG A 67 -3.983 5.488 2.703 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.048 6.010 1.277 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.889 7.522 1.229 1.00 0.00 C ATOM 1056 NE ARG A 67 -4.045 8.046 -0.125 1.00 0.00 N ATOM 1057 CZ ARG A 67 -4.530 9.254 -0.394 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -4.904 10.057 0.593 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -4.642 9.660 -1.652 1.00 0.00 N ATOM 0 H ARG A 67 -3.096 3.412 1.710 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.658 3.873 3.950 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.444 6.217 3.369 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.938 5.400 3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.265 5.542 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.001 5.729 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.627 7.985 1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.906 7.795 1.613 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.767 7.453 -0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.820 9.748 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.276 10.983 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.356 9.045 -2.414 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.014 10.587 -1.857 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.031 4.398 3.386 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.453 4.497 3.080 1.00 0.00 C ATOM 1075 C CYS A 68 -8.892 5.956 3.000 1.00 0.00 C ATOM 1076 O CYS A 68 -8.890 6.671 4.002 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.276 3.762 4.140 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.063 3.712 3.790 1.00 0.00 S ATOM 0 H CYS A 68 -6.807 4.475 4.378 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.624 4.031 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.905 2.741 4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.119 4.244 5.105 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.505 4.922 3.615 1.00 0.00 H new