USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 150:sc= -3.56! USER MOD Set 1.2: A 34 CYS SG : rot 165:sc= -2.44 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -1.03 K(o=-10,f=-13!) USER MOD Set 1.4: A 58 HIS :FLIP no HD1:sc= -1.21 F(o=-11,f=-10) USER MOD Set 1.5: A 59 CYS SG : rot -156:sc= -1.9 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -1.61 X(o=-3,f=-3.4) USER MOD Set 2.2: A 48 CYS SG : rot 147:sc= 0.907 USER MOD Set 2.3: A 50 ASN : amide:sc= -0.393 X(o=-3,f=-2.8) USER MOD Set 2.4: A 51 CYS SG : rot -54:sc= -0.564 USER MOD Set 2.5: A 68 CYS SG : rot 132:sc= -1.31 USER MOD Set 3.1: A 21 LYS NZ :NH3+ -174:sc=-0.000346 (180deg=-0.00991) USER MOD Set 3.2: A 23 HIS : no HD1:sc= -0.18 K(o=-0.18,f=-2.3!) USER MOD Set 4.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -141:sc= -1.71 (180deg=-5.42!) USER MOD Single : A 37 MET CE :methyl 168:sc= 0 (180deg=-0.242) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 42 ASN : amide:sc= -0.0433 K(o=-0.043,f=-0.67) USER MOD Single : A 43 LYS NZ :NH3+ 149:sc= -0.249 (180deg=-2.16!) USER MOD Single : A 52 LYS NZ :NH3+ 164:sc=-0.00917 (180deg=-0.156) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -3.47! C(o=-4.5!,f=-3.5!) USER MOD Single : A 60 GLN : amide:sc= 0.0461 X(o=0.046,f=-0.13) 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= -0.029 X(o=-0.029,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -2.611 3.280 6.910 1.00 0.00 N ATOM 193 CA LYS A 16 -4.048 3.298 7.155 1.00 0.00 C ATOM 194 C LYS A 16 -4.726 2.097 6.504 1.00 0.00 C ATOM 195 O LYS A 16 -5.430 2.220 5.502 1.00 0.00 O ATOM 196 CB LYS A 16 -4.661 4.595 6.622 1.00 0.00 C ATOM 197 CG LYS A 16 -6.160 4.695 6.844 1.00 0.00 C ATOM 198 CD LYS A 16 -6.485 5.269 8.212 1.00 0.00 C ATOM 199 CE LYS A 16 -6.409 6.788 8.212 1.00 0.00 C ATOM 200 NZ LYS A 16 -6.429 7.345 9.592 1.00 0.00 N ATOM 0 HA LYS A 16 -4.208 3.244 8.232 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.173 5.442 7.104 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.454 4.673 5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.602 5.323 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.610 3.707 6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.484 4.954 8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.790 4.869 8.950 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.498 7.106 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.247 7.193 7.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.376 8.383 9.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.310 7.063 10.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.615 6.979 10.126 1.00 0.00 H new ATOM 214 N PRO A 17 -4.511 0.908 7.085 1.00 0.00 N ATOM 215 CA PRO A 17 -5.094 -0.338 6.578 1.00 0.00 C ATOM 216 C PRO A 17 -6.603 -0.399 6.787 1.00 0.00 C ATOM 217 O PRO A 17 -7.096 -0.174 7.893 1.00 0.00 O ATOM 218 CB PRO A 17 -4.395 -1.420 7.406 1.00 0.00 C ATOM 219 CG PRO A 17 -3.995 -0.733 8.666 1.00 0.00 C ATOM 220 CD PRO A 17 -3.682 0.687 8.282 1.00 0.00 C ATOM 0 HA PRO A 17 -4.952 -0.446 5.503 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.063 -2.258 7.607 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.528 -1.822 6.882 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.798 -0.770 9.403 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.127 -1.216 9.115 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.935 1.384 9.081 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.622 0.821 8.067 1.00 0.00 H new ATOM 228 N HIS A 18 -7.333 -0.704 5.719 1.00 0.00 N ATOM 229 CA HIS A 18 -8.787 -0.795 5.787 1.00 0.00 C ATOM 230 C HIS A 18 -9.220 -1.761 6.886 1.00 0.00 C ATOM 231 O HIS A 18 -8.421 -2.559 7.376 1.00 0.00 O ATOM 232 CB HIS A 18 -9.354 -1.248 4.441 1.00 0.00 C ATOM 233 CG HIS A 18 -9.021 -0.325 3.309 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.913 0.596 2.802 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.885 -0.183 2.587 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.341 1.263 1.816 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.110 0.810 1.666 1.00 0.00 N ATOM 0 H HIS A 18 -6.941 -0.892 4.796 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.178 0.195 6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.972 -2.243 4.212 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.438 -1.333 4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.972 -0.746 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.802 2.046 1.232 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.435 1.144 0.977 1.00 0.00 H new ATOM 245 N LYS A 19 -10.490 -1.682 7.269 1.00 0.00 N ATOM 246 CA LYS A 19 -11.030 -2.548 8.310 1.00 0.00 C ATOM 247 C LYS A 19 -12.310 -3.232 7.838 1.00 0.00 C ATOM 248 O LYS A 19 -13.366 -3.086 8.454 1.00 0.00 O ATOM 249 CB LYS A 19 -11.309 -1.741 9.580 1.00 0.00 C ATOM 250 CG LYS A 19 -10.071 -1.088 10.169 1.00 0.00 C ATOM 251 CD LYS A 19 -9.736 0.213 9.459 1.00 0.00 C ATOM 252 CE LYS A 19 -8.823 1.090 10.303 1.00 0.00 C ATOM 253 NZ LYS A 19 -9.591 1.924 11.268 1.00 0.00 N ATOM 0 H LYS A 19 -11.164 -1.027 6.874 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.288 -3.316 8.531 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.045 -0.969 9.356 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.754 -2.398 10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.230 -0.894 11.230 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.226 -1.773 10.094 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.254 -0.005 8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.656 0.753 9.234 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.118 0.462 10.847 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.236 1.737 9.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.933 2.507 11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.246 2.542 10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.131 1.307 11.907 1.00 0.00 H new ATOM 267 N PHE A 20 -12.208 -3.978 6.744 1.00 0.00 N ATOM 268 CA PHE A 20 -13.357 -4.685 6.190 1.00 0.00 C ATOM 269 C PHE A 20 -13.901 -5.704 7.187 1.00 0.00 C ATOM 270 O PHE A 20 -13.298 -5.951 8.232 1.00 0.00 O ATOM 271 CB PHE A 20 -12.972 -5.386 4.886 1.00 0.00 C ATOM 272 CG PHE A 20 -12.022 -4.591 4.036 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.476 -3.517 3.288 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.677 -4.918 3.984 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.605 -2.783 2.504 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.802 -4.188 3.204 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.266 -3.119 2.462 1.00 0.00 C ATOM 0 H PHE A 20 -11.341 -4.109 6.223 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.137 -3.952 5.983 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.518 -6.349 5.121 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.876 -5.591 4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.522 -3.250 3.318 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.308 -5.754 4.560 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.971 -1.948 1.925 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.755 -4.453 3.174 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.583 -2.547 1.851 1.00 0.00 H new ATOM 287 N LYS A 21 -15.045 -6.293 6.857 1.00 0.00 N ATOM 288 CA LYS A 21 -15.672 -7.286 7.721 1.00 0.00 C ATOM 289 C LYS A 21 -16.537 -8.245 6.910 1.00 0.00 C ATOM 290 O LYS A 21 -16.884 -7.964 5.763 1.00 0.00 O ATOM 291 CB LYS A 21 -16.523 -6.597 8.791 1.00 0.00 C ATOM 292 CG LYS A 21 -17.650 -5.754 8.222 1.00 0.00 C ATOM 293 CD LYS A 21 -18.925 -6.564 8.058 1.00 0.00 C ATOM 294 CE LYS A 21 -20.145 -5.665 7.930 1.00 0.00 C ATOM 295 NZ LYS A 21 -21.373 -6.316 8.463 1.00 0.00 N ATOM 0 H LYS A 21 -15.557 -6.100 5.996 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.882 -7.859 8.206 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.945 -7.355 9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.880 -5.964 9.402 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.839 -4.906 8.880 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.350 -5.347 7.256 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -18.844 -7.197 7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -19.049 -7.227 8.914 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.967 -4.733 8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -20.297 -5.406 6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -22.198 -5.715 8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -21.502 -7.241 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -21.278 -6.448 9.490 1.00 0.00 H new ATOM 309 N ASP A 22 -16.881 -9.378 7.512 1.00 0.00 N ATOM 310 CA ASP A 22 -17.707 -10.378 6.846 1.00 0.00 C ATOM 311 C ASP A 22 -19.165 -9.931 6.793 1.00 0.00 C ATOM 312 O ASP A 22 -19.833 -9.834 7.823 1.00 0.00 O ATOM 313 CB ASP A 22 -17.599 -11.723 7.567 1.00 0.00 C ATOM 314 CG ASP A 22 -16.218 -12.336 7.444 1.00 0.00 C ATOM 315 OD1 ASP A 22 -15.974 -13.055 6.452 1.00 0.00 O ATOM 316 OD2 ASP A 22 -15.381 -12.096 8.339 1.00 0.00 O ATOM 0 H ASP A 22 -16.600 -9.627 8.461 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.343 -10.492 5.825 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.841 -11.587 8.621 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -18.337 -12.412 7.157 1.00 0.00 H new ATOM 321 N HIS A 23 -19.652 -9.659 5.587 1.00 0.00 N ATOM 322 CA HIS A 23 -21.031 -9.221 5.400 1.00 0.00 C ATOM 323 C HIS A 23 -21.641 -9.863 4.157 1.00 0.00 C ATOM 324 O HIS A 23 -20.926 -10.252 3.233 1.00 0.00 O ATOM 325 CB HIS A 23 -21.093 -7.698 5.285 1.00 0.00 C ATOM 326 CG HIS A 23 -22.485 -7.148 5.356 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.498 -7.755 6.068 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.029 -6.041 4.801 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.605 -7.045 5.946 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.347 -5.999 5.183 1.00 0.00 N ATOM 0 H HIS A 23 -19.113 -9.734 4.724 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.608 -9.536 6.270 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.496 -7.257 6.083 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.639 -7.394 4.342 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.521 -5.323 4.174 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.559 -7.280 6.394 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.018 -5.277 4.920 1.00 0.00 H new ATOM 338 N PHE A 24 -22.965 -9.970 4.142 1.00 0.00 N ATOM 339 CA PHE A 24 -23.671 -10.566 3.014 1.00 0.00 C ATOM 340 C PHE A 24 -24.396 -9.498 2.200 1.00 0.00 C ATOM 341 O PHE A 24 -25.350 -8.881 2.674 1.00 0.00 O ATOM 342 CB PHE A 24 -24.671 -11.614 3.507 1.00 0.00 C ATOM 343 CG PHE A 24 -24.068 -12.976 3.695 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.548 -13.673 2.616 1.00 0.00 C ATOM 345 CD2 PHE A 24 -24.021 -13.560 4.950 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.993 -14.927 2.786 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.467 -14.814 5.127 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.952 -15.498 4.043 1.00 0.00 C ATOM 0 H PHE A 24 -23.571 -9.652 4.898 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.935 -11.050 2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.098 -11.281 4.453 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.492 -11.684 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.577 -13.231 1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.422 -13.029 5.801 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.592 -15.460 1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.437 -15.258 6.111 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.518 -16.478 4.178 1.00 0.00 H new ATOM 358 N PHE A 25 -23.934 -9.283 0.972 1.00 0.00 N ATOM 359 CA PHE A 25 -24.536 -8.289 0.092 1.00 0.00 C ATOM 360 C PHE A 25 -25.838 -8.811 -0.509 1.00 0.00 C ATOM 361 O PHE A 25 -25.842 -9.791 -1.254 1.00 0.00 O ATOM 362 CB PHE A 25 -23.562 -7.909 -1.025 1.00 0.00 C ATOM 363 CG PHE A 25 -22.360 -7.151 -0.540 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.279 -7.819 0.013 1.00 0.00 C ATOM 365 CD2 PHE A 25 -22.311 -5.769 -0.635 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.171 -7.125 0.460 1.00 0.00 C ATOM 367 CE2 PHE A 25 -21.205 -5.069 -0.190 1.00 0.00 C ATOM 368 CZ PHE A 25 -20.135 -5.748 0.359 1.00 0.00 C ATOM 0 H PHE A 25 -23.145 -9.784 0.564 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.760 -7.403 0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.230 -8.816 -1.531 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -24.088 -7.306 -1.765 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.303 -8.896 0.096 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -23.146 -5.233 -1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.335 -7.658 0.888 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -21.178 -3.992 -0.272 1.00 0.00 H new ATOM 0 HZ PHE A 25 -19.271 -5.203 0.709 1.00 0.00 H new ATOM 378 N LYS A 26 -26.942 -8.151 -0.178 1.00 0.00 N ATOM 379 CA LYS A 26 -28.251 -8.546 -0.684 1.00 0.00 C ATOM 380 C LYS A 26 -28.343 -8.322 -2.191 1.00 0.00 C ATOM 381 O LYS A 26 -29.217 -8.874 -2.859 1.00 0.00 O ATOM 382 CB LYS A 26 -29.355 -7.759 0.027 1.00 0.00 C ATOM 383 CG LYS A 26 -29.432 -6.302 -0.395 1.00 0.00 C ATOM 384 CD LYS A 26 -30.801 -5.710 -0.106 1.00 0.00 C ATOM 385 CE LYS A 26 -31.133 -4.579 -1.068 1.00 0.00 C ATOM 386 NZ LYS A 26 -30.672 -3.260 -0.552 1.00 0.00 N ATOM 0 H LYS A 26 -26.956 -7.339 0.439 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.384 -9.609 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -30.315 -8.237 -0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.189 -7.809 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -28.668 -5.729 0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -29.216 -6.219 -1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.559 -6.489 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -30.829 -5.338 0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -30.667 -4.775 -2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.210 -4.548 -1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -30.916 -2.515 -1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.136 -3.061 0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -29.641 -3.281 -0.417 1.00 0.00 H new ATOM 400 N LYS A 27 -27.435 -7.509 -2.719 1.00 0.00 N ATOM 401 CA LYS A 27 -27.410 -7.213 -4.147 1.00 0.00 C ATOM 402 C LYS A 27 -26.011 -7.414 -4.720 1.00 0.00 C ATOM 403 O LYS A 27 -25.006 -7.325 -4.015 1.00 0.00 O ATOM 404 CB LYS A 27 -27.875 -5.777 -4.399 1.00 0.00 C ATOM 405 CG LYS A 27 -27.062 -4.735 -3.651 1.00 0.00 C ATOM 406 CD LYS A 27 -27.543 -3.326 -3.958 1.00 0.00 C ATOM 407 CE LYS A 27 -26.497 -2.286 -3.586 1.00 0.00 C ATOM 408 NZ LYS A 27 -26.645 -1.832 -2.176 1.00 0.00 N ATOM 0 H LYS A 27 -26.706 -7.043 -2.179 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.090 -7.902 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.822 -5.569 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.922 -5.687 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -27.132 -4.919 -2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.011 -4.829 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -27.778 -3.244 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -28.465 -3.128 -3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -25.501 -2.705 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -26.583 -1.429 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -25.914 -1.124 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -27.586 -1.409 -2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -26.538 -2.645 -1.536 1.00 0.00 H new ATOM 422 N PRO A 28 -25.942 -7.692 -6.031 1.00 0.00 N ATOM 423 CA PRO A 28 -24.671 -7.909 -6.728 1.00 0.00 C ATOM 424 C PRO A 28 -23.854 -6.628 -6.856 1.00 0.00 C ATOM 425 O PRO A 28 -24.186 -5.743 -7.645 1.00 0.00 O ATOM 426 CB PRO A 28 -25.105 -8.407 -8.109 1.00 0.00 C ATOM 427 CG PRO A 28 -26.474 -7.851 -8.300 1.00 0.00 C ATOM 428 CD PRO A 28 -27.100 -7.814 -6.933 1.00 0.00 C ATOM 0 HA PRO A 28 -24.026 -8.605 -6.192 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.425 -8.060 -8.887 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.110 -9.496 -8.153 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.433 -6.853 -8.737 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -27.057 -8.473 -8.979 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.783 -6.971 -6.826 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.675 -8.718 -6.729 1.00 0.00 H new ATOM 436 N LYS A 29 -22.782 -6.536 -6.077 1.00 0.00 N ATOM 437 CA LYS A 29 -21.915 -5.364 -6.103 1.00 0.00 C ATOM 438 C LYS A 29 -20.661 -5.634 -6.929 1.00 0.00 C ATOM 439 O LYS A 29 -20.361 -6.780 -7.264 1.00 0.00 O ATOM 440 CB LYS A 29 -21.524 -4.961 -4.680 1.00 0.00 C ATOM 441 CG LYS A 29 -21.350 -3.463 -4.498 1.00 0.00 C ATOM 442 CD LYS A 29 -22.661 -2.791 -4.125 1.00 0.00 C ATOM 443 CE LYS A 29 -23.413 -2.312 -5.357 1.00 0.00 C ATOM 444 NZ LYS A 29 -24.215 -1.088 -5.077 1.00 0.00 N ATOM 0 H LYS A 29 -22.492 -7.260 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.466 -4.546 -6.567 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.288 -5.316 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.593 -5.462 -4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.609 -3.273 -3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.965 -3.026 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.283 -3.490 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.463 -1.945 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.703 -2.106 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -24.072 -3.105 -5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -25.125 -1.147 -5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -24.386 -1.012 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.694 -0.249 -5.404 1.00 0.00 H new ATOM 458 N PHE A 30 -19.931 -4.571 -7.253 1.00 0.00 N ATOM 459 CA PHE A 30 -18.709 -4.694 -8.039 1.00 0.00 C ATOM 460 C PHE A 30 -17.486 -4.325 -7.204 1.00 0.00 C ATOM 461 O PHE A 30 -17.531 -3.401 -6.390 1.00 0.00 O ATOM 462 CB PHE A 30 -18.783 -3.801 -9.279 1.00 0.00 C ATOM 463 CG PHE A 30 -19.553 -4.413 -10.413 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.917 -4.633 -10.303 1.00 0.00 C ATOM 465 CD2 PHE A 30 -18.915 -4.768 -11.590 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.628 -5.197 -11.345 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.621 -5.332 -12.636 1.00 0.00 C ATOM 468 CZ PHE A 30 -20.980 -5.546 -12.514 1.00 0.00 C ATOM 0 H PHE A 30 -20.165 -3.615 -6.983 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.612 -5.733 -8.354 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.245 -2.852 -9.007 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.771 -3.577 -9.617 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.430 -4.361 -9.393 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.853 -4.602 -11.692 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.690 -5.365 -11.245 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.110 -5.605 -13.548 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.535 -5.985 -13.330 1.00 0.00 H new ATOM 478 N CYS A 31 -16.394 -5.052 -7.411 1.00 0.00 N ATOM 479 CA CYS A 31 -15.158 -4.804 -6.679 1.00 0.00 C ATOM 480 C CYS A 31 -14.497 -3.511 -7.150 1.00 0.00 C ATOM 481 O CYS A 31 -14.870 -2.951 -8.180 1.00 0.00 O ATOM 482 CB CYS A 31 -14.192 -5.977 -6.854 1.00 0.00 C ATOM 483 SG CYS A 31 -14.503 -7.372 -5.725 1.00 0.00 S ATOM 0 H CYS A 31 -16.340 -5.819 -8.081 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.405 -4.701 -5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.254 -6.335 -7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.173 -5.621 -6.702 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.134 -8.481 -6.294 1.00 0.00 H new ATOM 488 N ASP A 32 -13.514 -3.044 -6.388 1.00 0.00 N ATOM 489 CA ASP A 32 -12.800 -1.819 -6.727 1.00 0.00 C ATOM 490 C ASP A 32 -11.374 -2.127 -7.174 1.00 0.00 C ATOM 491 O ASP A 32 -10.677 -1.261 -7.703 1.00 0.00 O ATOM 492 CB ASP A 32 -12.778 -0.868 -5.529 1.00 0.00 C ATOM 493 CG ASP A 32 -12.682 0.586 -5.947 1.00 0.00 C ATOM 494 OD1 ASP A 32 -12.123 0.857 -7.030 1.00 0.00 O ATOM 495 OD2 ASP A 32 -13.166 1.453 -5.190 1.00 0.00 O ATOM 0 H ASP A 32 -13.194 -3.495 -5.531 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.325 -1.339 -7.553 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.681 -1.014 -4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.932 -1.115 -4.888 1.00 0.00 H new ATOM 500 N VAL A 33 -10.946 -3.367 -6.956 1.00 0.00 N ATOM 501 CA VAL A 33 -9.604 -3.790 -7.337 1.00 0.00 C ATOM 502 C VAL A 33 -9.637 -4.676 -8.576 1.00 0.00 C ATOM 503 O VAL A 33 -8.985 -4.385 -9.579 1.00 0.00 O ATOM 504 CB VAL A 33 -8.910 -4.553 -6.192 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.461 -4.847 -6.547 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.000 -3.763 -4.895 1.00 0.00 C ATOM 0 H VAL A 33 -11.509 -4.096 -6.518 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.038 -2.885 -7.557 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.423 -5.504 -6.049 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.988 -5.386 -5.726 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.424 -5.456 -7.450 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.931 -3.910 -6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.505 -4.316 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.512 -2.797 -5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.047 -3.609 -4.634 1.00 0.00 H new ATOM 516 N CYS A 34 -10.402 -5.760 -8.501 1.00 0.00 N ATOM 517 CA CYS A 34 -10.522 -6.691 -9.617 1.00 0.00 C ATOM 518 C CYS A 34 -11.572 -6.212 -10.615 1.00 0.00 C ATOM 519 O CYS A 34 -11.440 -6.422 -11.820 1.00 0.00 O ATOM 520 CB CYS A 34 -10.885 -8.087 -9.108 1.00 0.00 C ATOM 521 SG CYS A 34 -12.629 -8.267 -8.613 1.00 0.00 S ATOM 0 H CYS A 34 -10.948 -6.016 -7.679 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.558 -6.736 -10.124 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.663 -8.816 -9.888 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.250 -8.328 -8.256 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.921 -9.529 -8.504 1.00 0.00 H new ATOM 526 N ALA A 35 -12.616 -5.567 -10.103 1.00 0.00 N ATOM 527 CA ALA A 35 -13.688 -5.056 -10.948 1.00 0.00 C ATOM 528 C ALA A 35 -14.572 -6.189 -11.458 1.00 0.00 C ATOM 529 O ALA A 35 -14.942 -6.220 -12.632 1.00 0.00 O ATOM 530 CB ALA A 35 -13.110 -4.268 -12.114 1.00 0.00 C ATOM 0 H ALA A 35 -12.742 -5.386 -9.107 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.307 -4.391 -10.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.922 -3.892 -12.737 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.527 -3.430 -11.733 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.467 -4.917 -12.709 1.00 0.00 H new ATOM 536 N ARG A 36 -14.907 -7.118 -10.569 1.00 0.00 N ATOM 537 CA ARG A 36 -15.746 -8.254 -10.930 1.00 0.00 C ATOM 538 C ARG A 36 -16.925 -8.386 -9.971 1.00 0.00 C ATOM 539 O ARG A 36 -16.746 -8.433 -8.754 1.00 0.00 O ATOM 540 CB ARG A 36 -14.924 -9.545 -10.925 1.00 0.00 C ATOM 541 CG ARG A 36 -13.851 -9.587 -12.001 1.00 0.00 C ATOM 542 CD ARG A 36 -14.362 -10.247 -13.272 1.00 0.00 C ATOM 543 NE ARG A 36 -13.496 -9.975 -14.416 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.420 -10.762 -15.484 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.156 -11.862 -15.554 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.608 -10.447 -16.485 1.00 0.00 N ATOM 0 H ARG A 36 -14.610 -7.106 -9.593 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.134 -8.082 -11.934 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.453 -9.662 -9.949 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.595 -10.394 -11.059 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.519 -8.573 -12.225 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.983 -10.133 -11.630 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.432 -11.324 -13.118 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.369 -9.889 -13.487 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.918 -9.135 -14.394 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.783 -12.106 -14.787 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.096 -12.464 -16.375 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.042 -9.600 -16.435 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.550 -11.052 -17.304 1.00 0.00 H new ATOM 560 N MET A 37 -18.130 -8.444 -10.528 1.00 0.00 N ATOM 561 CA MET A 37 -19.339 -8.571 -9.721 1.00 0.00 C ATOM 562 C MET A 37 -19.180 -9.667 -8.673 1.00 0.00 C ATOM 563 O MET A 37 -18.934 -10.827 -9.006 1.00 0.00 O ATOM 564 CB MET A 37 -20.544 -8.874 -10.614 1.00 0.00 C ATOM 565 CG MET A 37 -21.880 -8.592 -9.947 1.00 0.00 C ATOM 566 SD MET A 37 -23.149 -8.081 -11.122 1.00 0.00 S ATOM 567 CE MET A 37 -23.038 -9.396 -12.333 1.00 0.00 C ATOM 0 H MET A 37 -18.296 -8.405 -11.534 1.00 0.00 H new ATOM 0 HA MET A 37 -19.505 -7.624 -9.208 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.469 -8.280 -11.525 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.510 -9.922 -10.913 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.215 -9.486 -9.422 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.750 -7.812 -9.197 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.893 -9.343 -13.007 1.00 0.00 H new ATOM 0 HE2 MET A 37 -22.117 -9.286 -12.906 1.00 0.00 H new ATOM 0 HE3 MET A 37 -23.036 -10.360 -11.824 1.00 0.00 H new ATOM 577 N ILE A 38 -19.322 -9.293 -7.406 1.00 0.00 N ATOM 578 CA ILE A 38 -19.195 -10.245 -6.309 1.00 0.00 C ATOM 579 C ILE A 38 -20.479 -11.048 -6.127 1.00 0.00 C ATOM 580 O ILE A 38 -21.390 -10.628 -5.414 1.00 0.00 O ATOM 581 CB ILE A 38 -18.854 -9.536 -4.985 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.581 -8.702 -5.142 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.692 -10.554 -3.866 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.330 -7.760 -3.985 1.00 0.00 C ATOM 0 H ILE A 38 -19.525 -8.337 -7.113 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.380 -10.921 -6.570 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.675 -8.867 -4.725 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.728 -9.372 -5.246 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.646 -8.124 -6.064 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.451 -10.038 -2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.622 -11.110 -3.742 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.887 -11.245 -4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.411 -7.201 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.165 -7.066 -3.893 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.232 -8.334 -3.063 1.00 0.00 H new ATOM 596 N VAL A 39 -20.542 -12.207 -6.775 1.00 0.00 N ATOM 597 CA VAL A 39 -21.713 -13.071 -6.683 1.00 0.00 C ATOM 598 C VAL A 39 -21.313 -14.504 -6.348 1.00 0.00 C ATOM 599 O VAL A 39 -21.822 -15.456 -6.940 1.00 0.00 O ATOM 600 CB VAL A 39 -22.518 -13.068 -7.996 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.764 -13.813 -9.087 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.895 -13.677 -7.778 1.00 0.00 C ATOM 0 H VAL A 39 -19.796 -12.569 -7.369 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.337 -12.674 -5.882 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.649 -12.035 -8.319 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.348 -13.800 -10.007 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.803 -13.329 -9.261 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.599 -14.845 -8.776 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.450 -13.667 -8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.788 -14.705 -7.431 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.435 -13.096 -7.030 1.00 0.00 H new ATOM 612 N LEU A 40 -20.400 -14.649 -5.395 1.00 0.00 N ATOM 613 CA LEU A 40 -19.931 -15.967 -4.979 1.00 0.00 C ATOM 614 C LEU A 40 -20.301 -16.243 -3.525 1.00 0.00 C ATOM 615 O LEU A 40 -20.249 -15.350 -2.681 1.00 0.00 O ATOM 616 CB LEU A 40 -18.415 -16.071 -5.160 1.00 0.00 C ATOM 617 CG LEU A 40 -17.908 -16.049 -6.602 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.470 -15.557 -6.655 1.00 0.00 C ATOM 619 CD2 LEU A 40 -18.025 -17.430 -7.230 1.00 0.00 C ATOM 0 H LEU A 40 -19.969 -13.871 -4.895 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.418 -16.714 -5.606 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.947 -15.248 -4.619 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.076 -16.995 -4.691 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.528 -15.358 -7.174 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.126 -15.548 -7.689 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.415 -14.548 -6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.836 -16.222 -6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -17.660 -17.395 -8.256 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.431 -18.142 -6.657 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.069 -17.744 -7.227 1.00 0.00 H new ATOM 631 N ASN A 41 -20.674 -17.487 -3.241 1.00 0.00 N ATOM 632 CA ASN A 41 -21.052 -17.881 -1.889 1.00 0.00 C ATOM 633 C ASN A 41 -22.129 -16.956 -1.333 1.00 0.00 C ATOM 634 O ASN A 41 -22.008 -16.441 -0.222 1.00 0.00 O ATOM 635 CB ASN A 41 -19.828 -17.867 -0.971 1.00 0.00 C ATOM 636 CG ASN A 41 -18.793 -18.900 -1.371 1.00 0.00 C ATOM 637 OD1 ASN A 41 -19.103 -19.871 -2.061 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.554 -18.696 -0.937 1.00 0.00 N ATOM 0 H ASN A 41 -20.722 -18.239 -3.929 1.00 0.00 H new ATOM 0 HA ASN A 41 -21.455 -18.893 -1.932 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.374 -16.876 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -20.145 -18.053 0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.815 -19.358 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.342 -17.877 -0.367 1.00 0.00 H new ATOM 645 N ASN A 42 -23.185 -16.749 -2.114 1.00 0.00 N ATOM 646 CA ASN A 42 -24.285 -15.885 -1.700 1.00 0.00 C ATOM 647 C ASN A 42 -23.831 -14.431 -1.614 1.00 0.00 C ATOM 648 O ASN A 42 -24.171 -13.718 -0.669 1.00 0.00 O ATOM 649 CB ASN A 42 -24.837 -16.340 -0.348 1.00 0.00 C ATOM 650 CG ASN A 42 -25.117 -17.830 -0.310 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.359 -18.454 -1.343 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.086 -18.407 0.886 1.00 0.00 N ATOM 0 H ASN A 42 -23.302 -17.168 -3.037 1.00 0.00 H new ATOM 0 HA ASN A 42 -25.073 -15.957 -2.449 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -24.124 -16.087 0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.756 -15.795 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -25.267 -19.407 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -24.881 -17.850 1.716 1.00 0.00 H new ATOM 659 N LYS A 43 -23.063 -13.997 -2.607 1.00 0.00 N ATOM 660 CA LYS A 43 -22.564 -12.627 -2.646 1.00 0.00 C ATOM 661 C LYS A 43 -21.746 -12.310 -1.398 1.00 0.00 C ATOM 662 O LYS A 43 -21.876 -11.234 -0.815 1.00 0.00 O ATOM 663 CB LYS A 43 -23.728 -11.642 -2.770 1.00 0.00 C ATOM 664 CG LYS A 43 -24.207 -11.443 -4.197 1.00 0.00 C ATOM 665 CD LYS A 43 -25.543 -10.720 -4.241 1.00 0.00 C ATOM 666 CE LYS A 43 -26.707 -11.691 -4.114 1.00 0.00 C ATOM 667 NZ LYS A 43 -26.892 -12.154 -2.711 1.00 0.00 N ATOM 0 H LYS A 43 -22.772 -14.574 -3.396 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.917 -12.527 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.560 -11.998 -2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.423 -10.679 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.465 -10.872 -4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.300 -12.411 -4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.589 -9.988 -3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.629 -10.168 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -27.621 -11.209 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.535 -12.551 -4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.899 -12.348 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.341 -13.022 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.566 -11.415 -2.056 1.00 0.00 H new ATOM 681 N PHE A 44 -20.902 -13.254 -0.993 1.00 0.00 N ATOM 682 CA PHE A 44 -20.063 -13.075 0.186 1.00 0.00 C ATOM 683 C PHE A 44 -18.769 -12.350 -0.173 1.00 0.00 C ATOM 684 O PHE A 44 -17.995 -12.815 -1.009 1.00 0.00 O ATOM 685 CB PHE A 44 -19.742 -14.429 0.821 1.00 0.00 C ATOM 686 CG PHE A 44 -18.635 -14.370 1.834 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.882 -13.928 3.124 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.348 -14.755 1.496 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.865 -13.872 4.059 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.328 -14.702 2.427 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.586 -14.259 3.709 1.00 0.00 C ATOM 0 H PHE A 44 -20.781 -14.151 -1.464 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.614 -12.467 0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.641 -14.819 1.299 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.468 -15.133 0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.880 -13.624 3.402 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.139 -15.100 0.494 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -18.070 -13.526 5.061 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.329 -15.007 2.152 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.789 -14.215 4.437 1.00 0.00 H new ATOM 701 N GLY A 45 -18.541 -11.206 0.466 1.00 0.00 N ATOM 702 CA GLY A 45 -17.341 -10.434 0.201 1.00 0.00 C ATOM 703 C GLY A 45 -16.856 -9.679 1.422 1.00 0.00 C ATOM 704 O GLY A 45 -17.136 -10.071 2.556 1.00 0.00 O ATOM 0 H GLY A 45 -19.166 -10.800 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.553 -11.102 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.538 -9.727 -0.605 1.00 0.00 H new ATOM 708 N LEU A 46 -16.125 -8.594 1.193 1.00 0.00 N ATOM 709 CA LEU A 46 -15.598 -7.782 2.284 1.00 0.00 C ATOM 710 C LEU A 46 -16.068 -6.336 2.163 1.00 0.00 C ATOM 711 O LEU A 46 -15.886 -5.698 1.127 1.00 0.00 O ATOM 712 CB LEU A 46 -14.069 -7.834 2.292 1.00 0.00 C ATOM 713 CG LEU A 46 -13.445 -9.168 2.702 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.937 -9.134 2.511 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.794 -9.498 4.146 1.00 0.00 C ATOM 0 H LEU A 46 -15.884 -8.256 0.261 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.975 -8.190 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.712 -7.580 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.703 -7.061 2.968 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.854 -9.950 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.511 -10.092 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.707 -8.944 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.510 -8.341 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.342 -10.451 4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.414 -8.714 4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.877 -9.566 4.252 1.00 0.00 H new ATOM 727 N ARG A 47 -16.672 -5.825 3.231 1.00 0.00 N ATOM 728 CA ARG A 47 -17.168 -4.453 3.245 1.00 0.00 C ATOM 729 C ARG A 47 -16.440 -3.623 4.299 1.00 0.00 C ATOM 730 O ARG A 47 -16.252 -4.066 5.432 1.00 0.00 O ATOM 731 CB ARG A 47 -18.673 -4.435 3.516 1.00 0.00 C ATOM 732 CG ARG A 47 -19.386 -3.236 2.913 1.00 0.00 C ATOM 733 CD ARG A 47 -20.872 -3.249 3.238 1.00 0.00 C ATOM 734 NE ARG A 47 -21.132 -2.871 4.625 1.00 0.00 N ATOM 735 CZ ARG A 47 -21.277 -1.614 5.029 1.00 0.00 C ATOM 736 NH1 ARG A 47 -21.187 -0.619 4.156 1.00 0.00 N ATOM 737 NH2 ARG A 47 -21.512 -1.350 6.307 1.00 0.00 N ATOM 0 H ARG A 47 -16.830 -6.340 4.097 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.977 -4.014 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.116 -5.348 3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.840 -4.442 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.938 -2.317 3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.249 -3.236 1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.395 -2.563 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -21.275 -4.244 3.052 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.206 -3.613 5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -21.006 -0.819 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -21.299 0.345 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -21.582 -2.113 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -21.623 -0.384 6.616 1.00 0.00 H new ATOM 751 N CYS A 48 -16.034 -2.417 3.917 1.00 0.00 N ATOM 752 CA CYS A 48 -15.326 -1.525 4.827 1.00 0.00 C ATOM 753 C CYS A 48 -16.308 -0.736 5.688 1.00 0.00 C ATOM 754 O CYS A 48 -17.518 -0.769 5.460 1.00 0.00 O ATOM 755 CB CYS A 48 -14.434 -0.563 4.041 1.00 0.00 C ATOM 756 SG CYS A 48 -12.957 -0.006 4.951 1.00 0.00 S ATOM 0 H CYS A 48 -16.183 -2.035 2.983 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.703 -2.134 5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.117 -1.050 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -15.022 0.309 3.755 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.974 0.167 4.118 1.00 0.00 H new ATOM 761 N LYS A 49 -15.780 -0.025 6.679 1.00 0.00 N ATOM 762 CA LYS A 49 -16.607 0.774 7.574 1.00 0.00 C ATOM 763 C LYS A 49 -16.462 2.261 7.267 1.00 0.00 C ATOM 764 O LYS A 49 -17.416 3.027 7.393 1.00 0.00 O ATOM 765 CB LYS A 49 -16.227 0.504 9.032 1.00 0.00 C ATOM 766 CG LYS A 49 -14.766 0.783 9.341 1.00 0.00 C ATOM 767 CD LYS A 49 -14.343 0.150 10.655 1.00 0.00 C ATOM 768 CE LYS A 49 -13.123 0.843 11.241 1.00 0.00 C ATOM 769 NZ LYS A 49 -12.672 0.198 12.505 1.00 0.00 N ATOM 0 H LYS A 49 -14.781 0.014 6.882 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.647 0.488 7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.851 1.118 9.681 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.448 -0.537 9.270 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.143 0.398 8.534 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.602 1.860 9.385 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.168 0.200 11.366 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.122 -0.906 10.497 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.311 0.825 10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.357 1.890 11.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.838 0.700 12.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -13.438 0.238 13.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.424 -0.795 12.319 1.00 0.00 H new ATOM 783 N ASN A 50 -15.261 2.662 6.863 1.00 0.00 N ATOM 784 CA ASN A 50 -14.991 4.058 6.537 1.00 0.00 C ATOM 785 C ASN A 50 -15.330 4.351 5.078 1.00 0.00 C ATOM 786 O ASN A 50 -16.163 5.210 4.784 1.00 0.00 O ATOM 787 CB ASN A 50 -13.522 4.392 6.807 1.00 0.00 C ATOM 788 CG ASN A 50 -13.014 3.764 8.091 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.276 4.264 9.185 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.282 2.663 7.961 1.00 0.00 N ATOM 0 H ASN A 50 -14.460 2.041 6.754 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.621 4.682 7.171 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.914 4.046 5.971 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.402 5.474 6.862 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.912 2.196 8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.090 2.284 7.033 1.00 0.00 H new ATOM 797 N CYS A 51 -14.681 3.633 4.169 1.00 0.00 N ATOM 798 CA CYS A 51 -14.912 3.814 2.741 1.00 0.00 C ATOM 799 C CYS A 51 -16.001 2.868 2.242 1.00 0.00 C ATOM 800 O CYS A 51 -16.407 2.928 1.081 1.00 0.00 O ATOM 801 CB CYS A 51 -13.619 3.579 1.959 1.00 0.00 C ATOM 802 SG CYS A 51 -13.085 1.838 1.912 1.00 0.00 S ATOM 0 H CYS A 51 -13.989 2.919 4.396 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.244 4.840 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -13.755 3.934 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -12.825 4.180 2.402 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.003 1.376 3.125 1.00 0.00 H new ATOM 807 N LYS A 52 -16.469 1.995 3.127 1.00 0.00 N ATOM 808 CA LYS A 52 -17.512 1.037 2.779 1.00 0.00 C ATOM 809 C LYS A 52 -17.302 0.493 1.369 1.00 0.00 C ATOM 810 O LYS A 52 -18.234 0.446 0.566 1.00 0.00 O ATOM 811 CB LYS A 52 -18.891 1.691 2.886 1.00 0.00 C ATOM 812 CG LYS A 52 -19.282 2.057 4.307 1.00 0.00 C ATOM 813 CD LYS A 52 -18.854 3.473 4.656 1.00 0.00 C ATOM 814 CE LYS A 52 -19.878 4.496 4.187 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.115 4.462 5.015 1.00 0.00 N ATOM 0 H LYS A 52 -16.143 1.931 4.091 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.457 0.206 3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.906 2.591 2.271 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.639 1.012 2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.362 1.963 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -18.824 1.355 5.004 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -18.720 3.559 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -17.889 3.686 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.440 5.493 4.229 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -20.133 4.303 3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -21.666 5.329 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -21.686 3.634 4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -20.858 4.399 6.021 1.00 0.00 H new ATOM 829 N THR A 53 -16.073 0.083 1.075 1.00 0.00 N ATOM 830 CA THR A 53 -15.741 -0.458 -0.238 1.00 0.00 C ATOM 831 C THR A 53 -16.000 -1.959 -0.296 1.00 0.00 C ATOM 832 O THR A 53 -15.954 -2.646 0.724 1.00 0.00 O ATOM 833 CB THR A 53 -14.269 -0.187 -0.601 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.088 -0.285 -2.018 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.348 -1.174 0.102 1.00 0.00 C ATOM 0 H THR A 53 -15.290 0.115 1.728 1.00 0.00 H new ATOM 0 HA THR A 53 -16.384 0.046 -0.960 1.00 0.00 H new ATOM 0 HB THR A 53 -14.016 0.821 -0.271 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.150 -0.110 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.314 -0.963 -0.169 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.467 -1.077 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.603 -2.189 -0.202 1.00 0.00 H new ATOM 843 N ASN A 54 -16.271 -2.462 -1.496 1.00 0.00 N ATOM 844 CA ASN A 54 -16.537 -3.883 -1.686 1.00 0.00 C ATOM 845 C ASN A 54 -15.371 -4.565 -2.395 1.00 0.00 C ATOM 846 O ASN A 54 -14.928 -4.117 -3.453 1.00 0.00 O ATOM 847 CB ASN A 54 -17.823 -4.079 -2.491 1.00 0.00 C ATOM 848 CG ASN A 54 -18.820 -2.958 -2.272 1.00 0.00 C ATOM 849 OD1 ASN A 54 -18.880 -2.026 -3.216 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -19.528 -2.930 -1.264 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.312 -1.907 -2.351 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.658 -4.339 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.578 -4.142 -3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.281 -5.028 -2.213 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.448 -3.668 -0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.194 -2.169 -1.129 1.00 0.00 H new ATOM 857 N ILE A 55 -14.879 -5.649 -1.805 1.00 0.00 N ATOM 858 CA ILE A 55 -13.766 -6.393 -2.381 1.00 0.00 C ATOM 859 C ILE A 55 -13.789 -7.850 -1.934 1.00 0.00 C ATOM 860 O ILE A 55 -14.206 -8.162 -0.818 1.00 0.00 O ATOM 861 CB ILE A 55 -12.412 -5.770 -1.994 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.243 -5.769 -0.473 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.302 -4.356 -2.545 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.848 -5.396 -0.020 1.00 0.00 C ATOM 0 H ILE A 55 -15.234 -6.032 -0.928 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.882 -6.346 -3.464 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.614 -6.372 -2.430 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -12.957 -5.070 -0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.489 -6.758 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.339 -3.929 -2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.383 -4.382 -3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.105 -3.743 -2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.802 -5.416 1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.131 -6.109 -0.427 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.606 -4.394 -0.375 1.00 0.00 H new ATOM 876 N HIS A 56 -13.336 -8.740 -2.811 1.00 0.00 N ATOM 877 CA HIS A 56 -13.302 -10.166 -2.506 1.00 0.00 C ATOM 878 C HIS A 56 -12.317 -10.457 -1.377 1.00 0.00 C ATOM 879 O HIS A 56 -11.523 -9.596 -0.998 1.00 0.00 O ATOM 880 CB HIS A 56 -12.919 -10.967 -3.751 1.00 0.00 C ATOM 881 CG HIS A 56 -14.042 -11.127 -4.729 1.00 0.00 C ATOM 882 ND1 HIS A 56 -13.988 -10.651 -6.022 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.254 -11.715 -4.597 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.118 -10.938 -6.643 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.903 -11.584 -5.800 1.00 0.00 N ATOM 0 H HIS A 56 -12.987 -8.499 -3.739 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.298 -10.467 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.083 -10.474 -4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.571 -11.954 -3.445 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.198 -10.155 -6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.639 -12.197 -3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.359 -10.687 -7.666 1.00 0.00 H new ATOM 893 N GLU A 57 -12.375 -11.673 -0.845 1.00 0.00 N ATOM 894 CA GLU A 57 -11.489 -12.075 0.241 1.00 0.00 C ATOM 895 C GLU A 57 -10.029 -12.010 -0.196 1.00 0.00 C ATOM 896 O GLU A 57 -9.121 -11.971 0.635 1.00 0.00 O ATOM 897 CB GLU A 57 -11.830 -13.492 0.709 1.00 0.00 C ATOM 898 CG GLU A 57 -11.243 -13.842 2.066 1.00 0.00 C ATOM 899 CD GLU A 57 -10.929 -15.319 2.203 1.00 0.00 C ATOM 900 OE1 GLU A 57 -10.548 -15.941 1.189 1.00 0.00 O ATOM 901 OE2 GLU A 57 -11.065 -15.852 3.324 1.00 0.00 O ATOM 0 H GLU A 57 -13.026 -12.397 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.634 -11.382 1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.914 -13.600 0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.467 -14.207 -0.030 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.332 -13.265 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.944 -13.550 2.847 1.00 0.00 H new ATOM 908 N HIS A 58 -9.809 -11.997 -1.507 1.00 0.00 N ATOM 909 CA HIS A 58 -8.459 -11.936 -2.056 1.00 0.00 C ATOM 910 C HIS A 58 -8.147 -10.536 -2.578 1.00 0.00 C ATOM 911 O HIS A 58 -6.985 -10.141 -2.667 1.00 0.00 O ATOM 912 CB HIS A 58 -8.296 -12.960 -3.180 1.00 0.00 C ATOM 913 CG HIS A 58 -9.296 -12.802 -4.284 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.604 -13.143 -4.349 1.00 0.00 N flip ATOM 915 CD2 HIS A 58 -8.988 -12.233 -5.502 1.00 0.00 C flip ATOM 916 CE1 HIS A 58 -11.059 -12.778 -5.592 1.00 0.00 C flip ATOM 917 NE2 HIS A 58 -10.065 -12.231 -6.268 1.00 0.00 N flip ATOM 0 H HIS A 58 -10.548 -12.028 -2.209 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.757 -12.171 -1.256 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.292 -12.874 -3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.384 -13.963 -2.762 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -8.019 -11.849 -5.785 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -12.066 -12.916 -5.957 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -10.119 -11.868 -7.220 1.00 0.00 H new ATOM 925 N CYS A 59 -9.193 -9.792 -2.921 1.00 0.00 N ATOM 926 CA CYS A 59 -9.032 -8.437 -3.435 1.00 0.00 C ATOM 927 C CYS A 59 -8.601 -7.482 -2.325 1.00 0.00 C ATOM 928 O CYS A 59 -8.452 -6.282 -2.550 1.00 0.00 O ATOM 929 CB CYS A 59 -10.338 -7.949 -4.065 1.00 0.00 C ATOM 930 SG CYS A 59 -10.744 -8.751 -5.649 1.00 0.00 S ATOM 0 H CYS A 59 -10.161 -10.105 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.254 -8.455 -4.198 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.154 -8.121 -3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.274 -6.872 -4.221 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.531 -7.979 -6.337 1.00 0.00 H new ATOM 935 N GLN A 60 -8.404 -8.025 -1.128 1.00 0.00 N ATOM 936 CA GLN A 60 -7.992 -7.221 0.016 1.00 0.00 C ATOM 937 C GLN A 60 -6.478 -7.267 0.196 1.00 0.00 C ATOM 938 O GLN A 60 -5.885 -6.361 0.780 1.00 0.00 O ATOM 939 CB GLN A 60 -8.683 -7.714 1.288 1.00 0.00 C ATOM 940 CG GLN A 60 -7.896 -8.779 2.035 1.00 0.00 C ATOM 941 CD GLN A 60 -8.631 -9.300 3.255 1.00 0.00 C ATOM 942 OE1 GLN A 60 -9.093 -8.525 4.093 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.744 -10.619 3.360 1.00 0.00 N ATOM 0 H GLN A 60 -8.523 -9.018 -0.926 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.287 -6.189 -0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.851 -6.866 1.952 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.663 -8.114 1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.685 -9.609 1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.935 -8.366 2.343 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.346 -11.224 2.642 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.229 -11.027 4.159 1.00 0.00 H new ATOM 952 N SER A 61 -5.858 -8.329 -0.310 1.00 0.00 N ATOM 953 CA SER A 61 -4.414 -8.495 -0.202 1.00 0.00 C ATOM 954 C SER A 61 -3.682 -7.381 -0.944 1.00 0.00 C ATOM 955 O SER A 61 -2.497 -7.139 -0.712 1.00 0.00 O ATOM 956 CB SER A 61 -3.992 -9.856 -0.758 1.00 0.00 C ATOM 957 OG SER A 61 -4.592 -10.913 -0.029 1.00 0.00 O ATOM 0 H SER A 61 -6.334 -9.087 -0.799 1.00 0.00 H new ATOM 0 HA SER A 61 -4.146 -8.443 0.853 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.276 -9.927 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.907 -9.950 -0.714 1.00 0.00 H new ATOM 0 HG SER A 61 -4.308 -11.772 -0.405 1.00 0.00 H new ATOM 963 N TYR A 62 -4.396 -6.705 -1.837 1.00 0.00 N ATOM 964 CA TYR A 62 -3.815 -5.618 -2.616 1.00 0.00 C ATOM 965 C TYR A 62 -4.050 -4.273 -1.934 1.00 0.00 C ATOM 966 O TYR A 62 -3.179 -3.404 -1.933 1.00 0.00 O ATOM 967 CB TYR A 62 -4.408 -5.599 -4.026 1.00 0.00 C ATOM 968 CG TYR A 62 -4.562 -6.973 -4.637 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.452 -7.702 -5.045 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.818 -7.543 -4.805 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.588 -8.957 -5.605 1.00 0.00 C ATOM 972 CE2 TYR A 62 -5.963 -8.799 -5.362 1.00 0.00 C ATOM 973 CZ TYR A 62 -4.845 -9.502 -5.761 1.00 0.00 C ATOM 974 OH TYR A 62 -4.985 -10.753 -6.317 1.00 0.00 O ATOM 0 H TYR A 62 -5.378 -6.891 -2.039 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.740 -5.787 -2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.383 -5.113 -3.994 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.771 -4.993 -4.671 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.466 -7.280 -4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.696 -6.995 -4.495 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.714 -9.509 -5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -6.946 -9.228 -5.484 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.935 -10.990 -6.354 1.00 0.00 H new ATOM 984 N VAL A 63 -5.235 -4.111 -1.355 1.00 0.00 N ATOM 985 CA VAL A 63 -5.587 -2.874 -0.667 1.00 0.00 C ATOM 986 C VAL A 63 -4.964 -2.821 0.723 1.00 0.00 C ATOM 987 O VAL A 63 -4.727 -1.743 1.267 1.00 0.00 O ATOM 988 CB VAL A 63 -7.114 -2.717 -0.540 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.795 -3.031 -1.863 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.649 -3.607 0.570 1.00 0.00 C ATOM 0 H VAL A 63 -5.968 -4.821 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.194 -2.055 -1.269 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.336 -1.681 -0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.873 -2.915 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.432 -2.347 -2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.568 -4.057 -2.154 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.729 -3.484 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.417 -4.648 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.184 -3.328 1.516 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.700 -3.994 1.292 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.105 -4.081 2.620 1.00 0.00 C ATOM 1002 C GLU A 64 -3.086 -2.964 2.834 1.00 0.00 C ATOM 1003 O GLU A 64 -3.000 -2.387 3.917 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.434 -5.442 2.815 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.345 -6.486 3.438 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.578 -6.247 4.918 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -4.527 -5.075 5.345 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -4.813 -7.234 5.647 1.00 0.00 O ATOM 0 H GLU A 64 -4.889 -4.896 0.854 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.902 -3.969 3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.084 -5.807 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.554 -5.317 3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.303 -6.484 2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.908 -7.475 3.298 1.00 0.00 H new ATOM 1015 N MET A 65 -2.316 -2.667 1.792 1.00 0.00 N ATOM 1016 CA MET A 65 -1.304 -1.620 1.865 1.00 0.00 C ATOM 1017 C MET A 65 -1.920 -0.248 1.610 1.00 0.00 C ATOM 1018 O MET A 65 -1.513 0.746 2.209 1.00 0.00 O ATOM 1019 CB MET A 65 -0.188 -1.887 0.853 1.00 0.00 C ATOM 1020 CG MET A 65 0.780 -2.975 1.288 1.00 0.00 C ATOM 1021 SD MET A 65 2.011 -3.355 0.027 1.00 0.00 S ATOM 1022 CE MET A 65 2.131 -5.134 0.196 1.00 0.00 C ATOM 0 H MET A 65 -2.374 -3.136 0.888 1.00 0.00 H new ATOM 0 HA MET A 65 -0.882 -1.628 2.870 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.634 -2.169 -0.101 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.367 -0.964 0.685 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.286 -2.662 2.201 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.220 -3.879 1.528 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.857 -5.519 -0.520 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.452 -5.383 1.207 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.157 -5.584 0.004 1.00 0.00 H new ATOM 1032 N GLN A 66 -2.904 -0.204 0.716 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.575 1.046 0.382 1.00 0.00 C ATOM 1034 C GLN A 66 -4.080 1.746 1.639 1.00 0.00 C ATOM 1035 O GLN A 66 -4.369 1.101 2.647 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.740 0.784 -0.574 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.350 2.051 -1.152 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.516 1.767 -2.079 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -7.620 2.275 -1.880 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -6.276 0.952 -3.100 1.00 0.00 N ATOM 0 H GLN A 66 -3.253 -1.019 0.211 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.852 1.698 -0.108 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.393 0.152 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.514 0.226 -0.046 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.686 2.692 -0.337 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.584 2.603 -1.697 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.346 0.553 -3.227 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -7.022 0.725 -3.757 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.184 3.070 1.572 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.653 3.857 2.705 1.00 0.00 C ATOM 1051 C ARG A 67 -6.148 4.142 2.589 1.00 0.00 C ATOM 1052 O ARG A 67 -6.610 4.687 1.586 1.00 0.00 O ATOM 1053 CB ARG A 67 -3.878 5.173 2.795 1.00 0.00 C ATOM 1054 CG ARG A 67 -2.409 4.993 3.141 1.00 0.00 C ATOM 1055 CD ARG A 67 -1.593 6.219 2.765 1.00 0.00 C ATOM 1056 NE ARG A 67 -1.558 6.432 1.320 1.00 0.00 N ATOM 1057 CZ ARG A 67 -0.504 6.918 0.674 1.00 0.00 C ATOM 1058 NH1 ARG A 67 0.595 7.241 1.341 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -0.549 7.083 -0.642 1.00 0.00 N ATOM 0 H ARG A 67 -3.950 3.619 0.745 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.481 3.278 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -3.956 5.697 1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.344 5.809 3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.307 4.800 4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.016 4.120 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.016 7.099 3.251 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -0.576 6.106 3.139 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.388 6.194 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 67 0.633 7.117 2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.403 7.614 0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.393 6.837 -1.158 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.261 7.456 -1.137 1.00 0.00 H new ATOM 1073 N CYS A 68 -6.898 3.770 3.620 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.340 3.983 3.634 1.00 0.00 C ATOM 1075 C CYS A 68 -8.669 5.459 3.840 1.00 0.00 C ATOM 1076 O CYS A 68 -8.484 6.001 4.930 1.00 0.00 O ATOM 1077 CB CYS A 68 -8.990 3.145 4.736 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.811 3.202 4.737 1.00 0.00 S ATOM 0 H CYS A 68 -6.531 3.319 4.458 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.738 3.671 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.670 2.109 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.626 3.491 5.703 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.283 1.993 4.815 1.00 0.00 H new