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 18 HIS :FLIP no HD1:sc= -1.7 F(o=-3.5!,f=-2.9) USER MOD Set 1.2: A 48 CYS SG : rot -8:sc= 0.386 USER MOD Set 1.3: A 50 ASN :FLIP amide:sc= -0.0649 F(o=-3.6,f=-2.9) USER MOD Set 1.4: A 51 CYS SG : rot -48:sc= -0.242 USER MOD Set 1.5: A 66 GLN :FLIP amide:sc= -0.126 F(o=-4,f=-2.9) USER MOD Set 1.6: A 68 CYS SG : rot 53:sc= -1.16 USER MOD Set 2.1: A 31 CYS SG : rot 149:sc= -3.33! USER MOD Set 2.2: A 34 CYS SG : rot 164:sc= -2.86 USER MOD Set 2.3: A 56 HIS : no HE2:sc= 0.314 K(o=-8.6,f=-11) USER MOD Set 2.4: A 58 HIS : no HD1:sc= -1.16 X(o=-8.6,f=-8.8) USER MOD Set 2.5: A 59 CYS SG : rot -156:sc= -1.59 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.0958 (180deg=-0.371) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.148 K(o=-0.15,f=-1.6) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0382) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -168:sc= 0 (180deg=-0.134) USER MOD Single : A 41 ASN : amide:sc= -0.137 K(o=-0.14,f=-2.6!) USER MOD Single : A 42 ASN : amide:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= -0.0204 (180deg=-0.26) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -2.12 X(o=-2.1,f=-1.7) USER MOD Single : A 60 GLN : amide:sc= -0.786 X(o=-0.79,f=-0.68) USER MOD Single : A 61 SER OG : rot -65:sc= 0.866 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 ----------------------------------------------------------------- ATOM 192 N LYS A 16 -4.106 4.959 6.899 1.00 0.00 N ATOM 193 CA LYS A 16 -5.435 4.479 7.260 1.00 0.00 C ATOM 194 C LYS A 16 -5.740 3.152 6.573 1.00 0.00 C ATOM 195 O LYS A 16 -6.216 3.108 5.438 1.00 0.00 O ATOM 196 CB LYS A 16 -6.495 5.516 6.882 1.00 0.00 C ATOM 197 CG LYS A 16 -6.732 6.563 7.957 1.00 0.00 C ATOM 198 CD LYS A 16 -7.484 5.983 9.143 1.00 0.00 C ATOM 199 CE LYS A 16 -8.981 5.921 8.878 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.672 4.991 9.813 1.00 0.00 N ATOM 0 HA LYS A 16 -5.456 4.323 8.339 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.191 6.015 5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.434 5.004 6.672 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.776 6.965 8.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.298 7.395 7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.110 4.982 9.358 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.295 6.591 10.028 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.409 6.919 8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.155 5.599 7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.690 4.977 9.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.282 4.033 9.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.528 5.312 10.792 1.00 0.00 H new ATOM 214 N PRO A 17 -5.461 2.043 7.274 1.00 0.00 N ATOM 215 CA PRO A 17 -5.699 0.694 6.751 1.00 0.00 C ATOM 216 C PRO A 17 -7.185 0.369 6.642 1.00 0.00 C ATOM 217 O PRO A 17 -7.939 0.533 7.602 1.00 0.00 O ATOM 218 CB PRO A 17 -5.028 -0.211 7.787 1.00 0.00 C ATOM 219 CG PRO A 17 -5.038 0.583 9.048 1.00 0.00 C ATOM 220 CD PRO A 17 -4.891 2.021 8.632 1.00 0.00 C ATOM 0 HA PRO A 17 -5.307 0.573 5.741 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.572 -1.148 7.905 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.011 -0.468 7.489 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.966 0.429 9.599 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.223 0.282 9.706 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.428 2.691 9.304 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.847 2.336 8.635 1.00 0.00 H new ATOM 228 N HIS A 18 -7.600 -0.093 5.467 1.00 0.00 N ATOM 229 CA HIS A 18 -8.997 -0.442 5.233 1.00 0.00 C ATOM 230 C HIS A 18 -9.483 -1.456 6.264 1.00 0.00 C ATOM 231 O HIS A 18 -8.761 -2.386 6.625 1.00 0.00 O ATOM 232 CB HIS A 18 -9.174 -1.006 3.823 1.00 0.00 C ATOM 233 CG HIS A 18 -8.983 0.013 2.742 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.913 0.281 1.958 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.966 0.903 2.364 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.266 1.317 1.128 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.509 1.673 1.393 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.989 -0.234 4.662 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.594 0.465 5.331 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.464 -1.819 3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.172 -1.435 3.735 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.955 0.961 2.794 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.630 1.767 0.380 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.029 2.417 0.927 1.00 0.00 H new ATOM 245 N LYS A 19 -10.711 -1.270 6.736 1.00 0.00 N ATOM 246 CA LYS A 19 -11.296 -2.168 7.725 1.00 0.00 C ATOM 247 C LYS A 19 -12.557 -2.831 7.181 1.00 0.00 C ATOM 248 O LYS A 19 -13.646 -2.259 7.241 1.00 0.00 O ATOM 249 CB LYS A 19 -11.623 -1.402 9.009 1.00 0.00 C ATOM 250 CG LYS A 19 -10.409 -0.763 9.662 1.00 0.00 C ATOM 251 CD LYS A 19 -9.756 -1.701 10.663 1.00 0.00 C ATOM 252 CE LYS A 19 -8.644 -2.516 10.020 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.329 -1.822 10.104 1.00 0.00 N ATOM 0 H LYS A 19 -11.321 -0.505 6.449 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.566 -2.946 7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.354 -0.626 8.783 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.091 -2.083 9.720 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.685 -0.487 8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.707 0.157 10.165 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.351 -1.123 11.494 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.508 -2.373 11.078 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.575 -3.487 10.511 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.889 -2.704 8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.569 -2.527 10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.184 -1.249 9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.315 -1.205 10.941 1.00 0.00 H new ATOM 267 N PHE A 20 -12.403 -4.040 6.650 1.00 0.00 N ATOM 268 CA PHE A 20 -13.530 -4.780 6.096 1.00 0.00 C ATOM 269 C PHE A 20 -14.084 -5.772 7.115 1.00 0.00 C ATOM 270 O PHE A 20 -13.507 -5.968 8.185 1.00 0.00 O ATOM 271 CB PHE A 20 -13.106 -5.520 4.825 1.00 0.00 C ATOM 272 CG PHE A 20 -12.104 -4.766 3.999 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.510 -3.748 3.152 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.755 -5.076 4.069 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.590 -3.052 2.390 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.831 -4.384 3.310 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.249 -3.371 2.469 1.00 0.00 C ATOM 0 H PHE A 20 -11.509 -4.527 6.592 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.315 -4.065 5.848 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.684 -6.487 5.100 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.989 -5.719 4.218 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.558 -3.495 3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.422 -5.867 4.724 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.920 -2.260 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.783 -4.635 3.374 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.528 -2.830 1.874 1.00 0.00 H new ATOM 287 N LYS A 21 -15.207 -6.396 6.775 1.00 0.00 N ATOM 288 CA LYS A 21 -15.839 -7.368 7.658 1.00 0.00 C ATOM 289 C LYS A 21 -16.689 -8.354 6.862 1.00 0.00 C ATOM 290 O LYS A 21 -17.394 -7.968 5.929 1.00 0.00 O ATOM 291 CB LYS A 21 -16.707 -6.655 8.698 1.00 0.00 C ATOM 292 CG LYS A 21 -17.775 -5.763 8.090 1.00 0.00 C ATOM 293 CD LYS A 21 -18.932 -5.546 9.051 1.00 0.00 C ATOM 294 CE LYS A 21 -20.088 -4.822 8.376 1.00 0.00 C ATOM 295 NZ LYS A 21 -21.301 -4.790 9.239 1.00 0.00 N ATOM 0 H LYS A 21 -15.698 -6.245 5.894 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.052 -7.923 8.169 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.186 -7.401 9.332 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.066 -6.053 9.343 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.338 -4.801 7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -18.145 -6.213 7.169 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -19.276 -6.508 9.431 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.590 -4.968 9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.787 -3.803 8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -20.325 -5.316 7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -22.066 -4.289 8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -21.604 -5.763 9.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -21.082 -4.296 10.128 1.00 0.00 H new ATOM 309 N ASP A 22 -16.618 -9.626 7.237 1.00 0.00 N ATOM 310 CA ASP A 22 -17.383 -10.667 6.559 1.00 0.00 C ATOM 311 C ASP A 22 -18.877 -10.367 6.616 1.00 0.00 C ATOM 312 O ASP A 22 -19.524 -10.572 7.644 1.00 0.00 O ATOM 313 CB ASP A 22 -17.099 -12.031 7.190 1.00 0.00 C ATOM 314 CG ASP A 22 -15.769 -12.608 6.747 1.00 0.00 C ATOM 315 OD1 ASP A 22 -15.424 -12.457 5.556 1.00 0.00 O ATOM 316 OD2 ASP A 22 -15.074 -13.211 7.591 1.00 0.00 O ATOM 0 H ASP A 22 -16.039 -9.962 8.007 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.075 -10.688 5.514 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.106 -11.934 8.276 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.898 -12.724 6.926 1.00 0.00 H new ATOM 321 N HIS A 23 -19.421 -9.880 5.505 1.00 0.00 N ATOM 322 CA HIS A 23 -20.840 -9.551 5.429 1.00 0.00 C ATOM 323 C HIS A 23 -21.425 -9.977 4.086 1.00 0.00 C ATOM 324 O HIS A 23 -20.715 -10.049 3.083 1.00 0.00 O ATOM 325 CB HIS A 23 -21.050 -8.051 5.638 1.00 0.00 C ATOM 326 CG HIS A 23 -22.394 -7.706 6.200 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.260 -8.649 6.712 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.020 -6.513 6.329 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.361 -8.051 7.131 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.241 -6.754 6.911 1.00 0.00 N ATOM 0 H HIS A 23 -18.901 -9.705 4.645 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.357 -10.095 6.219 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.278 -7.675 6.309 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.922 -7.538 4.685 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.632 -5.551 6.030 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.214 -8.540 7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.941 -6.047 7.136 1.00 0.00 H new ATOM 338 N PHE A 24 -22.724 -10.258 4.074 1.00 0.00 N ATOM 339 CA PHE A 24 -23.404 -10.679 2.855 1.00 0.00 C ATOM 340 C PHE A 24 -24.012 -9.481 2.131 1.00 0.00 C ATOM 341 O PHE A 24 -25.006 -8.909 2.580 1.00 0.00 O ATOM 342 CB PHE A 24 -24.496 -11.700 3.181 1.00 0.00 C ATOM 343 CG PHE A 24 -23.959 -13.042 3.589 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.547 -13.958 2.635 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.864 -13.387 4.928 1.00 0.00 C ATOM 346 CE1 PHE A 24 -23.053 -15.194 3.008 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.371 -14.621 5.307 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.964 -15.525 4.346 1.00 0.00 C ATOM 0 H PHE A 24 -23.327 -10.202 4.895 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.667 -11.143 2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.121 -11.308 3.984 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.138 -11.824 2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.613 -13.703 1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.179 -12.683 5.684 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.737 -15.900 2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.304 -14.878 6.354 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.577 -16.489 4.640 1.00 0.00 H new ATOM 358 N PHE A 25 -23.408 -9.107 1.008 1.00 0.00 N ATOM 359 CA PHE A 25 -23.888 -7.977 0.221 1.00 0.00 C ATOM 360 C PHE A 25 -25.287 -8.248 -0.323 1.00 0.00 C ATOM 361 O PHE A 25 -25.452 -8.941 -1.328 1.00 0.00 O ATOM 362 CB PHE A 25 -22.927 -7.687 -0.933 1.00 0.00 C ATOM 363 CG PHE A 25 -21.602 -7.137 -0.487 1.00 0.00 C ATOM 364 CD1 PHE A 25 -20.633 -7.974 0.042 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.327 -5.783 -0.595 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.413 -7.471 0.454 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.108 -5.275 -0.186 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.151 -6.120 0.340 1.00 0.00 C ATOM 0 H PHE A 25 -22.585 -9.570 0.622 1.00 0.00 H new ATOM 0 HA PHE A 25 -23.934 -7.105 0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -22.759 -8.606 -1.495 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.395 -6.977 -1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -20.833 -9.031 0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.073 -5.117 -1.003 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -18.666 -8.134 0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.904 -4.218 -0.278 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.199 -5.725 0.662 1.00 0.00 H new ATOM 378 N LYS A 26 -26.294 -7.698 0.348 1.00 0.00 N ATOM 379 CA LYS A 26 -27.680 -7.879 -0.067 1.00 0.00 C ATOM 380 C LYS A 26 -27.787 -7.957 -1.586 1.00 0.00 C ATOM 381 O LYS A 26 -28.550 -8.760 -2.124 1.00 0.00 O ATOM 382 CB LYS A 26 -28.544 -6.730 0.457 1.00 0.00 C ATOM 383 CG LYS A 26 -28.639 -6.682 1.973 1.00 0.00 C ATOM 384 CD LYS A 26 -29.571 -7.756 2.507 1.00 0.00 C ATOM 385 CE LYS A 26 -29.916 -7.517 3.969 1.00 0.00 C ATOM 386 NZ LYS A 26 -30.837 -8.561 4.499 1.00 0.00 N ATOM 0 H LYS A 26 -26.176 -7.123 1.182 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.040 -8.818 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.135 -5.786 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.547 -6.822 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -27.647 -6.812 2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -28.996 -5.701 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.486 -7.773 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.102 -8.734 2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -29.001 -7.505 4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -30.378 -6.536 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -31.048 -8.363 5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.721 -8.555 3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -30.386 -9.495 4.419 1.00 0.00 H new ATOM 400 N LYS A 27 -27.017 -7.120 -2.273 1.00 0.00 N ATOM 401 CA LYS A 27 -27.023 -7.097 -3.731 1.00 0.00 C ATOM 402 C LYS A 27 -25.615 -7.288 -4.284 1.00 0.00 C ATOM 403 O LYS A 27 -24.618 -6.968 -3.636 1.00 0.00 O ATOM 404 CB LYS A 27 -27.606 -5.775 -4.238 1.00 0.00 C ATOM 405 CG LYS A 27 -29.054 -5.555 -3.836 1.00 0.00 C ATOM 406 CD LYS A 27 -29.391 -4.076 -3.753 1.00 0.00 C ATOM 407 CE LYS A 27 -30.624 -3.833 -2.896 1.00 0.00 C ATOM 408 NZ LYS A 27 -30.325 -3.959 -1.443 1.00 0.00 N ATOM 0 H LYS A 27 -26.381 -6.448 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.646 -7.920 -4.080 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.003 -4.951 -3.856 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.531 -5.748 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -29.711 -6.039 -4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.240 -6.026 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -28.544 -3.531 -3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -29.560 -3.683 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -31.017 -2.837 -3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -31.402 -4.546 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -31.152 -3.655 -0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -30.104 -4.950 -1.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -29.510 -3.360 -1.203 1.00 0.00 H new ATOM 422 N PRO A 28 -25.527 -7.822 -5.512 1.00 0.00 N ATOM 423 CA PRO A 28 -24.245 -8.066 -6.180 1.00 0.00 C ATOM 424 C PRO A 28 -23.548 -6.772 -6.586 1.00 0.00 C ATOM 425 O PRO A 28 -23.926 -6.132 -7.567 1.00 0.00 O ATOM 426 CB PRO A 28 -24.639 -8.873 -7.419 1.00 0.00 C ATOM 427 CG PRO A 28 -26.053 -8.490 -7.687 1.00 0.00 C ATOM 428 CD PRO A 28 -26.673 -8.227 -6.343 1.00 0.00 C ATOM 0 HA PRO A 28 -23.537 -8.578 -5.529 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -23.997 -8.635 -8.267 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.546 -9.944 -7.240 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.104 -7.604 -8.320 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.581 -9.287 -8.211 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.428 -7.443 -6.395 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.163 -9.116 -5.946 1.00 0.00 H new ATOM 436 N LYS A 29 -22.527 -6.392 -5.825 1.00 0.00 N ATOM 437 CA LYS A 29 -21.774 -5.175 -6.106 1.00 0.00 C ATOM 438 C LYS A 29 -20.540 -5.481 -6.948 1.00 0.00 C ATOM 439 O LYS A 29 -20.197 -6.643 -7.166 1.00 0.00 O ATOM 440 CB LYS A 29 -21.357 -4.496 -4.799 1.00 0.00 C ATOM 441 CG LYS A 29 -22.485 -3.737 -4.121 1.00 0.00 C ATOM 442 CD LYS A 29 -22.871 -2.494 -4.905 1.00 0.00 C ATOM 443 CE LYS A 29 -22.076 -1.280 -4.450 1.00 0.00 C ATOM 444 NZ LYS A 29 -22.822 -0.011 -4.678 1.00 0.00 N ATOM 0 H LYS A 29 -22.202 -6.910 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.419 -4.501 -6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.975 -5.252 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.538 -3.807 -5.003 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.353 -4.388 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.180 -3.453 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.700 -2.665 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.936 -2.300 -4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.840 -1.377 -3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.128 -1.245 -4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.247 0.793 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.026 0.095 -5.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.715 -0.033 -4.146 1.00 0.00 H new ATOM 458 N PHE A 30 -19.875 -4.431 -7.419 1.00 0.00 N ATOM 459 CA PHE A 30 -18.679 -4.588 -8.237 1.00 0.00 C ATOM 460 C PHE A 30 -17.427 -4.214 -7.448 1.00 0.00 C ATOM 461 O PHE A 30 -17.361 -3.148 -6.836 1.00 0.00 O ATOM 462 CB PHE A 30 -18.779 -3.723 -9.496 1.00 0.00 C ATOM 463 CG PHE A 30 -19.678 -4.302 -10.551 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.051 -4.131 -10.478 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.151 -5.016 -11.614 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.881 -4.663 -11.447 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.976 -5.550 -12.586 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.343 -5.372 -12.503 1.00 0.00 C ATOM 0 H PHE A 30 -20.145 -3.462 -7.248 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.604 -5.636 -8.529 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.146 -2.734 -9.220 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.782 -3.587 -9.914 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.477 -3.576 -9.655 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.083 -5.157 -11.684 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.950 -4.524 -11.378 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.552 -6.106 -13.409 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.990 -5.786 -13.262 1.00 0.00 H new ATOM 478 N CYS A 31 -16.437 -5.100 -7.466 1.00 0.00 N ATOM 479 CA CYS A 31 -15.188 -4.866 -6.753 1.00 0.00 C ATOM 480 C CYS A 31 -14.494 -3.608 -7.268 1.00 0.00 C ATOM 481 O CYS A 31 -14.834 -3.091 -8.333 1.00 0.00 O ATOM 482 CB CYS A 31 -14.258 -6.072 -6.901 1.00 0.00 C ATOM 483 SG CYS A 31 -14.602 -7.424 -5.730 1.00 0.00 S ATOM 0 H CYS A 31 -16.476 -5.987 -7.967 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.423 -4.724 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.339 -6.457 -7.918 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.228 -5.742 -6.766 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.295 -8.562 -6.279 1.00 0.00 H new ATOM 488 N ASP A 32 -13.520 -3.122 -6.507 1.00 0.00 N ATOM 489 CA ASP A 32 -12.777 -1.926 -6.887 1.00 0.00 C ATOM 490 C ASP A 32 -11.378 -2.288 -7.375 1.00 0.00 C ATOM 491 O ASP A 32 -10.703 -1.480 -8.012 1.00 0.00 O ATOM 492 CB ASP A 32 -12.685 -0.960 -5.704 1.00 0.00 C ATOM 493 CG ASP A 32 -12.386 0.461 -6.140 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.276 0.701 -6.660 1.00 0.00 O ATOM 495 OD2 ASP A 32 -13.262 1.332 -5.961 1.00 0.00 O ATOM 0 H ASP A 32 -13.226 -3.538 -5.623 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.312 -1.439 -7.703 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.624 -0.977 -5.150 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.906 -1.299 -5.021 1.00 0.00 H new ATOM 500 N VAL A 33 -10.947 -3.508 -7.069 1.00 0.00 N ATOM 501 CA VAL A 33 -9.628 -3.977 -7.477 1.00 0.00 C ATOM 502 C VAL A 33 -9.721 -4.885 -8.698 1.00 0.00 C ATOM 503 O VAL A 33 -9.083 -4.634 -9.721 1.00 0.00 O ATOM 504 CB VAL A 33 -8.927 -4.739 -6.337 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.505 -5.105 -6.734 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.936 -3.913 -5.059 1.00 0.00 C ATOM 0 H VAL A 33 -11.492 -4.189 -6.540 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.041 -3.093 -7.729 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.476 -5.662 -6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.026 -5.643 -5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.526 -5.738 -7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.942 -4.197 -6.950 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.437 -4.467 -4.264 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.412 -2.972 -5.230 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.966 -3.707 -4.766 1.00 0.00 H new ATOM 516 N CYS A 34 -10.520 -5.940 -8.585 1.00 0.00 N ATOM 517 CA CYS A 34 -10.697 -6.887 -9.680 1.00 0.00 C ATOM 518 C CYS A 34 -11.788 -6.414 -10.636 1.00 0.00 C ATOM 519 O CYS A 34 -11.711 -6.641 -11.843 1.00 0.00 O ATOM 520 CB CYS A 34 -11.049 -8.272 -9.132 1.00 0.00 C ATOM 521 SG CYS A 34 -12.784 -8.443 -8.602 1.00 0.00 S ATOM 0 H CYS A 34 -11.056 -6.161 -7.746 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.758 -6.949 -10.230 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.839 -9.018 -9.898 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.398 -8.492 -8.286 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.078 -9.703 -8.479 1.00 0.00 H new ATOM 526 N ALA A 35 -12.803 -5.754 -10.088 1.00 0.00 N ATOM 527 CA ALA A 35 -13.908 -5.247 -10.892 1.00 0.00 C ATOM 528 C ALA A 35 -14.782 -6.386 -11.405 1.00 0.00 C ATOM 529 O ALA A 35 -15.174 -6.403 -12.572 1.00 0.00 O ATOM 530 CB ALA A 35 -13.379 -4.420 -12.054 1.00 0.00 C ATOM 0 H ALA A 35 -12.883 -5.558 -9.090 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.524 -4.610 -10.258 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.215 -4.048 -12.646 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.804 -3.578 -11.669 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.739 -5.041 -12.681 1.00 0.00 H new ATOM 536 N ARG A 36 -15.082 -7.337 -10.527 1.00 0.00 N ATOM 537 CA ARG A 36 -15.908 -8.482 -10.893 1.00 0.00 C ATOM 538 C ARG A 36 -17.115 -8.600 -9.966 1.00 0.00 C ATOM 539 O ARG A 36 -16.971 -8.635 -8.745 1.00 0.00 O ATOM 540 CB ARG A 36 -15.084 -9.770 -10.841 1.00 0.00 C ATOM 541 CG ARG A 36 -14.057 -9.880 -11.956 1.00 0.00 C ATOM 542 CD ARG A 36 -14.630 -10.587 -13.174 1.00 0.00 C ATOM 543 NE ARG A 36 -14.412 -12.030 -13.122 1.00 0.00 N ATOM 544 CZ ARG A 36 -15.176 -12.912 -13.757 1.00 0.00 C ATOM 545 NH1 ARG A 36 -16.203 -12.500 -14.488 1.00 0.00 N ATOM 546 NH2 ARG A 36 -14.914 -14.210 -13.661 1.00 0.00 N ATOM 0 H ARG A 36 -14.766 -7.338 -9.557 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.266 -8.329 -11.911 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.572 -9.826 -9.880 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.758 -10.625 -10.893 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.717 -8.884 -12.239 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.184 -10.424 -11.596 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.699 -10.384 -13.241 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.171 -10.183 -14.077 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.630 -12.380 -12.568 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -16.408 -11.504 -14.564 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.788 -13.179 -14.974 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.125 -14.531 -13.099 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.501 -14.886 -14.149 1.00 0.00 H new ATOM 560 N MET A 37 -18.304 -8.660 -10.557 1.00 0.00 N ATOM 561 CA MET A 37 -19.536 -8.774 -9.784 1.00 0.00 C ATOM 562 C MET A 37 -19.376 -9.787 -8.654 1.00 0.00 C ATOM 563 O MET A 37 -19.137 -10.970 -8.898 1.00 0.00 O ATOM 564 CB MET A 37 -20.696 -9.185 -10.692 1.00 0.00 C ATOM 565 CG MET A 37 -22.065 -8.886 -10.102 1.00 0.00 C ATOM 566 SD MET A 37 -23.361 -9.938 -10.784 1.00 0.00 S ATOM 567 CE MET A 37 -23.186 -9.599 -12.534 1.00 0.00 C ATOM 0 H MET A 37 -18.441 -8.632 -11.567 1.00 0.00 H new ATOM 0 HA MET A 37 -19.754 -7.799 -9.347 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.600 -8.668 -11.647 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.624 -10.253 -10.899 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.027 -9.018 -9.021 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.316 -7.841 -10.287 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.045 -10.003 -13.070 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.133 -8.522 -12.692 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.274 -10.066 -12.906 1.00 0.00 H new ATOM 577 N ILE A 38 -19.509 -9.314 -7.419 1.00 0.00 N ATOM 578 CA ILE A 38 -19.381 -10.179 -6.253 1.00 0.00 C ATOM 579 C ILE A 38 -20.662 -10.969 -6.011 1.00 0.00 C ATOM 580 O ILE A 38 -21.543 -10.533 -5.269 1.00 0.00 O ATOM 581 CB ILE A 38 -19.043 -9.370 -4.987 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.745 -8.586 -5.188 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.930 -10.293 -3.783 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.692 -7.294 -4.403 1.00 0.00 C ATOM 0 H ILE A 38 -19.705 -8.337 -7.201 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.565 -10.871 -6.461 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.849 -8.660 -4.801 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.902 -9.213 -4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.625 -8.363 -6.248 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.691 -9.706 -2.896 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.877 -10.811 -3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.141 -11.024 -3.958 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.744 -6.791 -4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.514 -6.648 -4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.780 -7.511 -3.338 1.00 0.00 H new ATOM 596 N VAL A 39 -20.759 -12.136 -6.640 1.00 0.00 N ATOM 597 CA VAL A 39 -21.931 -12.990 -6.491 1.00 0.00 C ATOM 598 C VAL A 39 -21.562 -14.324 -5.853 1.00 0.00 C ATOM 599 O VAL A 39 -22.371 -14.936 -5.153 1.00 0.00 O ATOM 600 CB VAL A 39 -22.610 -13.254 -7.849 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.662 -13.987 -8.786 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.897 -14.041 -7.656 1.00 0.00 C ATOM 0 H VAL A 39 -20.040 -12.512 -7.258 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.627 -12.460 -5.841 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.862 -12.296 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.159 -14.165 -9.740 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.770 -13.381 -8.948 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.377 -14.941 -8.342 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.364 -14.219 -8.625 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.672 -14.996 -7.181 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.579 -13.473 -7.023 1.00 0.00 H new ATOM 612 N LEU A 40 -20.335 -14.771 -6.097 1.00 0.00 N ATOM 613 CA LEU A 40 -19.856 -16.034 -5.545 1.00 0.00 C ATOM 614 C LEU A 40 -20.090 -16.093 -4.039 1.00 0.00 C ATOM 615 O LEU A 40 -19.904 -15.104 -3.332 1.00 0.00 O ATOM 616 CB LEU A 40 -18.368 -16.214 -5.849 1.00 0.00 C ATOM 617 CG LEU A 40 -17.937 -15.928 -7.288 1.00 0.00 C ATOM 618 CD1 LEU A 40 -17.550 -14.466 -7.449 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.782 -16.835 -7.689 1.00 0.00 C ATOM 0 H LEU A 40 -19.653 -14.278 -6.674 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.417 -16.843 -6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.801 -15.562 -5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.089 -17.239 -5.604 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.780 -16.134 -7.947 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.246 -14.281 -8.479 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.404 -13.834 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.722 -14.233 -6.779 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.488 -16.618 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -15.935 -16.661 -7.025 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.094 -17.877 -7.614 1.00 0.00 H new ATOM 631 N ASN A 41 -20.498 -17.262 -3.554 1.00 0.00 N ATOM 632 CA ASN A 41 -20.756 -17.451 -2.132 1.00 0.00 C ATOM 633 C ASN A 41 -21.874 -16.529 -1.654 1.00 0.00 C ATOM 634 O ASN A 41 -21.734 -15.839 -0.645 1.00 0.00 O ATOM 635 CB ASN A 41 -19.484 -17.191 -1.322 1.00 0.00 C ATOM 636 CG ASN A 41 -18.386 -18.190 -1.633 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.455 -18.916 -2.625 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.366 -18.230 -0.785 1.00 0.00 N ATOM 0 H ASN A 41 -20.657 -18.092 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 41 -21.071 -18.483 -1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.124 -16.183 -1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.719 -17.233 -0.258 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.597 -18.881 -0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.351 -17.609 0.024 1.00 0.00 H new ATOM 645 N ASN A 42 -22.983 -16.524 -2.386 1.00 0.00 N ATOM 646 CA ASN A 42 -24.125 -15.687 -2.037 1.00 0.00 C ATOM 647 C ASN A 42 -23.687 -14.249 -1.778 1.00 0.00 C ATOM 648 O ASN A 42 -24.050 -13.651 -0.765 1.00 0.00 O ATOM 649 CB ASN A 42 -24.836 -16.246 -0.803 1.00 0.00 C ATOM 650 CG ASN A 42 -25.107 -17.734 -0.916 1.00 0.00 C ATOM 651 OD1 ASN A 42 -26.186 -18.149 -1.339 1.00 0.00 O ATOM 652 ND2 ASN A 42 -24.126 -18.545 -0.538 1.00 0.00 N ATOM 0 H ASN A 42 -23.115 -17.090 -3.224 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.817 -15.691 -2.879 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -24.227 -16.057 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.779 -15.718 -0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -24.251 -19.556 -0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -23.248 -18.157 -0.193 1.00 0.00 H new ATOM 659 N LYS A 43 -22.905 -13.700 -2.700 1.00 0.00 N ATOM 660 CA LYS A 43 -22.417 -12.331 -2.574 1.00 0.00 C ATOM 661 C LYS A 43 -21.657 -12.143 -1.265 1.00 0.00 C ATOM 662 O LYS A 43 -21.839 -11.144 -0.569 1.00 0.00 O ATOM 663 CB LYS A 43 -23.584 -11.344 -2.645 1.00 0.00 C ATOM 664 CG LYS A 43 -24.200 -11.228 -4.029 1.00 0.00 C ATOM 665 CD LYS A 43 -25.649 -10.777 -3.959 1.00 0.00 C ATOM 666 CE LYS A 43 -26.557 -11.894 -3.470 1.00 0.00 C ATOM 667 NZ LYS A 43 -26.650 -13.005 -4.457 1.00 0.00 N ATOM 0 H LYS A 43 -22.595 -14.182 -3.544 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.734 -12.137 -3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.354 -11.654 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.237 -10.361 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.626 -10.519 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.142 -12.191 -4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.733 -9.920 -3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.976 -10.446 -4.945 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.180 -12.280 -2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -27.553 -11.495 -3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.486 -13.587 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.735 -12.611 -5.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -25.795 -13.594 -4.399 1.00 0.00 H new ATOM 681 N PHE A 44 -20.804 -13.108 -0.937 1.00 0.00 N ATOM 682 CA PHE A 44 -20.016 -13.048 0.288 1.00 0.00 C ATOM 683 C PHE A 44 -18.610 -12.525 0.005 1.00 0.00 C ATOM 684 O PHE A 44 -17.768 -13.240 -0.537 1.00 0.00 O ATOM 685 CB PHE A 44 -19.937 -14.431 0.937 1.00 0.00 C ATOM 686 CG PHE A 44 -18.807 -14.570 1.916 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.916 -14.056 3.198 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.635 -15.214 1.554 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.878 -14.183 4.102 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.593 -15.344 2.454 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.715 -14.827 3.729 1.00 0.00 C ATOM 0 H PHE A 44 -20.641 -13.941 -1.503 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.509 -12.360 0.975 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.877 -14.638 1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.826 -15.184 0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.823 -13.550 3.495 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.534 -15.619 0.558 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.977 -13.779 5.099 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.685 -15.849 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.902 -14.926 4.433 1.00 0.00 H new ATOM 701 N GLY A 45 -18.365 -11.272 0.376 1.00 0.00 N ATOM 702 CA GLY A 45 -17.062 -10.674 0.154 1.00 0.00 C ATOM 703 C GLY A 45 -16.555 -9.922 1.368 1.00 0.00 C ATOM 704 O GLY A 45 -16.590 -10.437 2.487 1.00 0.00 O ATOM 0 H GLY A 45 -19.046 -10.661 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.348 -11.454 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.118 -9.992 -0.695 1.00 0.00 H new ATOM 708 N LEU A 46 -16.080 -8.701 1.150 1.00 0.00 N ATOM 709 CA LEU A 46 -15.561 -7.876 2.236 1.00 0.00 C ATOM 710 C LEU A 46 -16.011 -6.427 2.081 1.00 0.00 C ATOM 711 O LEU A 46 -15.740 -5.787 1.065 1.00 0.00 O ATOM 712 CB LEU A 46 -14.033 -7.947 2.271 1.00 0.00 C ATOM 713 CG LEU A 46 -13.433 -9.264 2.762 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.932 -9.290 2.521 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.742 -9.474 4.238 1.00 0.00 C ATOM 0 H LEU A 46 -16.043 -8.260 0.231 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.958 -8.262 3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.657 -7.752 1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.667 -7.144 2.910 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.885 -10.079 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.523 -10.235 2.877 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.733 -9.187 1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.463 -8.466 3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.307 -10.417 4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.319 -8.654 4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.822 -9.502 4.383 1.00 0.00 H new ATOM 727 N ARG A 47 -16.698 -5.915 3.097 1.00 0.00 N ATOM 728 CA ARG A 47 -17.185 -4.540 3.075 1.00 0.00 C ATOM 729 C ARG A 47 -16.456 -3.689 4.109 1.00 0.00 C ATOM 730 O ARG A 47 -16.413 -4.030 5.292 1.00 0.00 O ATOM 731 CB ARG A 47 -18.691 -4.506 3.340 1.00 0.00 C ATOM 732 CG ARG A 47 -19.277 -3.104 3.342 1.00 0.00 C ATOM 733 CD ARG A 47 -19.721 -2.683 1.950 1.00 0.00 C ATOM 734 NE ARG A 47 -21.114 -3.035 1.689 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.143 -2.274 2.044 1.00 0.00 C ATOM 736 NH1 ARG A 47 -21.936 -1.123 2.670 1.00 0.00 N ATOM 737 NH2 ARG A 47 -23.382 -2.663 1.772 1.00 0.00 N ATOM 0 H ARG A 47 -16.930 -6.431 3.946 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.988 -4.127 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.198 -5.102 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.893 -4.976 4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -20.127 -3.065 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.535 -2.399 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -19.592 -1.606 1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -19.082 -3.159 1.206 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.307 -3.913 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -20.985 -0.820 2.880 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -22.728 -0.540 2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -23.545 -3.547 1.290 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -24.172 -2.078 2.045 1.00 0.00 H new ATOM 751 N CYS A 48 -15.883 -2.578 3.657 1.00 0.00 N ATOM 752 CA CYS A 48 -15.155 -1.677 4.541 1.00 0.00 C ATOM 753 C CYS A 48 -16.099 -1.014 5.540 1.00 0.00 C ATOM 754 O CYS A 48 -17.315 -1.203 5.482 1.00 0.00 O ATOM 755 CB CYS A 48 -14.425 -0.608 3.726 1.00 0.00 C ATOM 756 SG CYS A 48 -12.934 0.055 4.536 1.00 0.00 S ATOM 0 H CYS A 48 -15.909 -2.280 2.682 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.423 -2.265 5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.144 -1.031 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -15.113 0.214 3.526 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.863 -0.398 5.753 1.00 0.00 H new ATOM 761 N LYS A 49 -15.532 -0.237 6.457 1.00 0.00 N ATOM 762 CA LYS A 49 -16.321 0.455 7.468 1.00 0.00 C ATOM 763 C LYS A 49 -16.327 1.960 7.217 1.00 0.00 C ATOM 764 O LYS A 49 -17.351 2.622 7.380 1.00 0.00 O ATOM 765 CB LYS A 49 -15.768 0.162 8.865 1.00 0.00 C ATOM 766 CG LYS A 49 -16.334 1.068 9.945 1.00 0.00 C ATOM 767 CD LYS A 49 -16.358 0.375 11.297 1.00 0.00 C ATOM 768 CE LYS A 49 -16.288 1.378 12.439 1.00 0.00 C ATOM 769 NZ LYS A 49 -17.642 1.823 12.870 1.00 0.00 N ATOM 0 H LYS A 49 -14.528 -0.071 6.520 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.346 0.090 7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -15.984 -0.875 9.122 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.683 0.266 8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.734 1.976 10.011 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -17.345 1.373 9.673 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -17.268 -0.218 11.387 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.519 -0.317 11.367 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.767 0.930 13.285 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.704 2.243 12.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.551 2.506 13.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.130 2.274 12.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.191 1.001 13.192 1.00 0.00 H new ATOM 783 N ASN A 50 -15.177 2.493 6.819 1.00 0.00 N ATOM 784 CA ASN A 50 -15.050 3.920 6.545 1.00 0.00 C ATOM 785 C ASN A 50 -15.547 4.250 5.141 1.00 0.00 C ATOM 786 O ASN A 50 -16.586 4.889 4.972 1.00 0.00 O ATOM 787 CB ASN A 50 -13.594 4.363 6.700 1.00 0.00 C ATOM 788 CG ASN A 50 -12.932 3.757 7.923 1.00 0.00 C ATOM 789 OD1 ASN A 50 -12.301 2.603 7.743 1.00 0.00 O flip ATOM 790 ND2 ASN A 50 -12.988 4.321 9.016 1.00 0.00 N flip ATOM 0 H ASN A 50 -14.320 1.959 6.679 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.665 4.459 7.265 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.034 4.079 5.809 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.553 5.450 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.484 5.207 9.108 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.538 3.902 9.830 1.00 0.00 H new ATOM 797 N CYS A 51 -14.797 3.811 4.135 1.00 0.00 N ATOM 798 CA CYS A 51 -15.160 4.058 2.745 1.00 0.00 C ATOM 799 C CYS A 51 -16.276 3.118 2.298 1.00 0.00 C ATOM 800 O CYS A 51 -16.946 3.363 1.295 1.00 0.00 O ATOM 801 CB CYS A 51 -13.939 3.886 1.839 1.00 0.00 C ATOM 802 SG CYS A 51 -13.353 2.167 1.700 1.00 0.00 S ATOM 0 H CYS A 51 -13.934 3.282 4.257 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.521 5.084 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.183 4.257 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.127 4.506 2.220 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.272 1.639 2.885 1.00 0.00 H new ATOM 807 N LYS A 52 -16.470 2.040 3.050 1.00 0.00 N ATOM 808 CA LYS A 52 -17.505 1.062 2.735 1.00 0.00 C ATOM 809 C LYS A 52 -17.336 0.532 1.314 1.00 0.00 C ATOM 810 O LYS A 52 -18.274 0.555 0.516 1.00 0.00 O ATOM 811 CB LYS A 52 -18.892 1.688 2.896 1.00 0.00 C ATOM 812 CG LYS A 52 -19.134 2.285 4.271 1.00 0.00 C ATOM 813 CD LYS A 52 -19.338 1.205 5.320 1.00 0.00 C ATOM 814 CE LYS A 52 -20.234 1.688 6.451 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.677 1.490 6.139 1.00 0.00 N ATOM 0 H LYS A 52 -15.923 1.821 3.883 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.407 0.228 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.020 2.466 2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.649 0.929 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.286 2.910 4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.011 2.932 4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.780 0.324 4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.372 0.902 5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.984 1.152 7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -20.045 2.745 6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -22.254 1.832 6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -21.922 2.022 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.863 0.478 5.985 1.00 0.00 H new ATOM 829 N THR A 53 -16.136 0.052 1.005 1.00 0.00 N ATOM 830 CA THR A 53 -15.845 -0.485 -0.318 1.00 0.00 C ATOM 831 C THR A 53 -16.185 -1.969 -0.396 1.00 0.00 C ATOM 832 O THR A 53 -16.353 -2.631 0.626 1.00 0.00 O ATOM 833 CB THR A 53 -14.363 -0.289 -0.691 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.214 -0.277 -2.115 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.505 -1.395 -0.095 1.00 0.00 C ATOM 0 H THR A 53 -15.349 0.024 1.654 1.00 0.00 H new ATOM 0 HA THR A 53 -16.466 0.065 -1.026 1.00 0.00 H new ATOM 0 HB THR A 53 -14.031 0.666 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.270 -0.150 -2.344 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.463 -1.236 -0.371 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.598 -1.383 0.991 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.838 -2.360 -0.477 1.00 0.00 H new ATOM 843 N ASN A 54 -16.284 -2.485 -1.617 1.00 0.00 N ATOM 844 CA ASN A 54 -16.604 -3.892 -1.828 1.00 0.00 C ATOM 845 C ASN A 54 -15.448 -4.617 -2.511 1.00 0.00 C ATOM 846 O ASN A 54 -15.031 -4.245 -3.608 1.00 0.00 O ATOM 847 CB ASN A 54 -17.874 -4.027 -2.671 1.00 0.00 C ATOM 848 CG ASN A 54 -18.092 -2.835 -3.583 1.00 0.00 C ATOM 849 OD1 ASN A 54 -17.176 -2.395 -4.278 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.310 -2.306 -3.584 1.00 0.00 N ATOM 0 H ASN A 54 -16.147 -1.950 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.772 -4.350 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.813 -4.934 -3.272 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.735 -4.139 -2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.516 -1.502 -4.177 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.039 -2.703 -2.992 1.00 0.00 H new ATOM 857 N ILE A 55 -14.936 -5.652 -1.855 1.00 0.00 N ATOM 858 CA ILE A 55 -13.830 -6.429 -2.399 1.00 0.00 C ATOM 859 C ILE A 55 -13.890 -7.878 -1.925 1.00 0.00 C ATOM 860 O ILE A 55 -14.306 -8.157 -0.800 1.00 0.00 O ATOM 861 CB ILE A 55 -12.469 -5.827 -2.001 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.347 -5.748 -0.478 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.298 -4.449 -2.624 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.969 -5.345 -0.002 1.00 0.00 C ATOM 0 H ILE A 55 -15.269 -5.972 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.928 -6.399 -3.484 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.677 -6.475 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.077 -5.032 -0.100 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.601 -6.718 -0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.332 -4.036 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.346 -4.532 -3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.094 -3.791 -2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.956 -5.310 1.087 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.236 -6.073 -0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.720 -4.361 -0.400 1.00 0.00 H new ATOM 876 N HIS A 56 -13.470 -8.795 -2.790 1.00 0.00 N ATOM 877 CA HIS A 56 -13.473 -10.216 -2.459 1.00 0.00 C ATOM 878 C HIS A 56 -12.494 -10.513 -1.328 1.00 0.00 C ATOM 879 O HIS A 56 -11.678 -9.667 -0.964 1.00 0.00 O ATOM 880 CB HIS A 56 -13.116 -11.049 -3.691 1.00 0.00 C ATOM 881 CG HIS A 56 -14.247 -11.197 -4.662 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.189 -10.734 -5.960 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.468 -11.763 -4.519 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.328 -11.007 -6.572 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.120 -11.631 -5.720 1.00 0.00 N ATOM 0 H HIS A 56 -13.123 -8.580 -3.725 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.476 -10.484 -2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.270 -10.587 -4.199 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.793 -12.039 -3.369 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.392 -10.256 -6.381 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.857 -12.231 -3.627 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.570 -10.761 -7.595 1.00 0.00 H new ATOM 893 N GLU A 57 -12.582 -11.719 -0.777 1.00 0.00 N ATOM 894 CA GLU A 57 -11.703 -12.126 0.314 1.00 0.00 C ATOM 895 C GLU A 57 -10.241 -12.083 -0.120 1.00 0.00 C ATOM 896 O GLU A 57 -9.334 -12.132 0.711 1.00 0.00 O ATOM 897 CB GLU A 57 -12.064 -13.534 0.791 1.00 0.00 C ATOM 898 CG GLU A 57 -11.488 -13.882 2.154 1.00 0.00 C ATOM 899 CD GLU A 57 -11.262 -15.371 2.329 1.00 0.00 C ATOM 900 OE1 GLU A 57 -12.259 -16.107 2.482 1.00 0.00 O ATOM 901 OE2 GLU A 57 -10.089 -15.799 2.314 1.00 0.00 O ATOM 0 H GLU A 57 -13.252 -12.431 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.840 -11.425 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -13.149 -13.628 0.830 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.707 -14.259 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.543 -13.356 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.165 -13.527 2.932 1.00 0.00 H new ATOM 908 N HIS A 58 -10.020 -11.991 -1.427 1.00 0.00 N ATOM 909 CA HIS A 58 -8.669 -11.941 -1.973 1.00 0.00 C ATOM 910 C HIS A 58 -8.347 -10.547 -2.502 1.00 0.00 C ATOM 911 O HIS A 58 -7.185 -10.146 -2.560 1.00 0.00 O ATOM 912 CB HIS A 58 -8.508 -12.973 -3.089 1.00 0.00 C ATOM 913 CG HIS A 58 -9.686 -13.045 -4.012 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.933 -12.107 -4.992 1.00 0.00 N ATOM 915 CD2 HIS A 58 -10.687 -13.953 -4.101 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.036 -12.433 -5.642 1.00 0.00 C ATOM 917 NE2 HIS A 58 -11.512 -13.549 -5.121 1.00 0.00 N ATOM 0 H HIS A 58 -10.760 -11.950 -2.128 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.971 -12.175 -1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.617 -12.733 -3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.345 -13.955 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.813 -14.831 -3.485 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.474 -11.881 -6.460 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.356 -14.033 -5.427 1.00 0.00 H new ATOM 925 N CYS A 59 -9.385 -9.813 -2.889 1.00 0.00 N ATOM 926 CA CYS A 59 -9.214 -8.464 -3.415 1.00 0.00 C ATOM 927 C CYS A 59 -8.847 -7.488 -2.301 1.00 0.00 C ATOM 928 O CYS A 59 -8.721 -6.286 -2.533 1.00 0.00 O ATOM 929 CB CYS A 59 -10.495 -8.000 -4.113 1.00 0.00 C ATOM 930 SG CYS A 59 -10.892 -8.926 -5.631 1.00 0.00 S ATOM 0 H CYS A 59 -10.354 -10.130 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.400 -8.484 -4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.329 -8.090 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.399 -6.943 -4.360 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.649 -8.199 -6.398 1.00 0.00 H new ATOM 935 N GLN A 60 -8.677 -8.015 -1.093 1.00 0.00 N ATOM 936 CA GLN A 60 -8.324 -7.190 0.056 1.00 0.00 C ATOM 937 C GLN A 60 -6.811 -7.120 0.232 1.00 0.00 C ATOM 938 O GLN A 60 -6.265 -6.073 0.581 1.00 0.00 O ATOM 939 CB GLN A 60 -8.972 -7.744 1.326 1.00 0.00 C ATOM 940 CG GLN A 60 -8.202 -8.897 1.949 1.00 0.00 C ATOM 941 CD GLN A 60 -8.815 -9.374 3.251 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.970 -8.601 4.197 1.00 0.00 O ATOM 943 NE2 GLN A 60 -9.168 -10.653 3.306 1.00 0.00 N ATOM 0 H GLN A 60 -8.778 -9.008 -0.885 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.697 -6.182 -0.124 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.062 -6.941 2.058 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.983 -8.078 1.092 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.165 -9.727 1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.173 -8.586 2.129 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.021 -11.258 2.498 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.586 -11.031 4.156 1.00 0.00 H new ATOM 952 N SER A 61 -6.139 -8.240 -0.011 1.00 0.00 N ATOM 953 CA SER A 61 -4.689 -8.307 0.125 1.00 0.00 C ATOM 954 C SER A 61 -4.016 -7.199 -0.680 1.00 0.00 C ATOM 955 O SER A 61 -3.040 -6.597 -0.233 1.00 0.00 O ATOM 956 CB SER A 61 -4.174 -9.672 -0.336 1.00 0.00 C ATOM 957 OG SER A 61 -4.495 -9.905 -1.696 1.00 0.00 O ATOM 0 H SER A 61 -6.576 -9.114 -0.303 1.00 0.00 H new ATOM 0 HA SER A 61 -4.441 -8.170 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.094 -9.721 -0.200 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.609 -10.456 0.283 1.00 0.00 H new ATOM 0 HG SER A 61 -5.468 -9.959 -1.798 1.00 0.00 H new ATOM 963 N TYR A 62 -4.546 -6.937 -1.870 1.00 0.00 N ATOM 964 CA TYR A 62 -3.996 -5.904 -2.740 1.00 0.00 C ATOM 965 C TYR A 62 -4.173 -4.520 -2.121 1.00 0.00 C ATOM 966 O TYR A 62 -3.440 -3.585 -2.444 1.00 0.00 O ATOM 967 CB TYR A 62 -4.671 -5.951 -4.112 1.00 0.00 C ATOM 968 CG TYR A 62 -4.930 -7.355 -4.611 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.889 -8.261 -4.766 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.216 -7.774 -4.926 1.00 0.00 C ATOM 971 CE1 TYR A 62 -4.121 -9.544 -5.222 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.458 -9.056 -5.382 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.407 -9.937 -5.529 1.00 0.00 C ATOM 974 OH TYR A 62 -5.643 -11.214 -5.982 1.00 0.00 O ATOM 0 H TYR A 62 -5.355 -7.425 -2.254 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.930 -6.095 -2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.617 -5.412 -4.061 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.045 -5.427 -4.834 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.881 -7.957 -4.526 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.041 -7.086 -4.813 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.300 -10.236 -5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.464 -9.366 -5.622 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.601 -11.329 -6.151 1.00 0.00 H new ATOM 984 N VAL A 63 -5.151 -4.398 -1.230 1.00 0.00 N ATOM 985 CA VAL A 63 -5.425 -3.130 -0.563 1.00 0.00 C ATOM 986 C VAL A 63 -5.206 -3.242 0.941 1.00 0.00 C ATOM 987 O VAL A 63 -5.834 -2.530 1.724 1.00 0.00 O ATOM 988 CB VAL A 63 -6.867 -2.658 -0.827 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.194 -2.742 -2.310 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.854 -3.476 -0.008 1.00 0.00 C ATOM 0 H VAL A 63 -5.767 -5.162 -0.953 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.730 -2.398 -0.975 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.951 -1.616 -0.520 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.217 -2.404 -2.477 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.507 -2.108 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.093 -3.774 -2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.868 -3.129 -0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.770 -4.528 -0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.632 -3.359 1.053 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.309 -4.140 1.338 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.007 -4.344 2.750 1.00 0.00 C ATOM 1002 C GLU A 64 -3.223 -3.163 3.315 1.00 0.00 C ATOM 1003 O GLU A 64 -3.402 -2.782 4.471 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.213 -5.637 2.943 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.084 -6.853 3.208 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.557 -6.929 4.647 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -3.780 -6.549 5.547 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -5.705 -7.367 4.872 1.00 0.00 O ATOM 0 H GLU A 64 -3.780 -4.737 0.702 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.951 -4.422 3.289 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.610 -5.819 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.521 -5.508 3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.949 -6.827 2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.524 -7.756 2.965 1.00 0.00 H new ATOM 1015 N MET A 65 -2.353 -2.590 2.490 1.00 0.00 N ATOM 1016 CA MET A 65 -1.541 -1.452 2.907 1.00 0.00 C ATOM 1017 C MET A 65 -1.893 -0.208 2.098 1.00 0.00 C ATOM 1018 O MET A 65 -1.025 0.610 1.793 1.00 0.00 O ATOM 1019 CB MET A 65 -0.054 -1.774 2.748 1.00 0.00 C ATOM 1020 CG MET A 65 0.336 -2.164 1.332 1.00 0.00 C ATOM 1021 SD MET A 65 2.112 -2.046 1.043 1.00 0.00 S ATOM 1022 CE MET A 65 2.234 -2.747 -0.601 1.00 0.00 C ATOM 0 H MET A 65 -2.192 -2.894 1.530 1.00 0.00 H new ATOM 0 HA MET A 65 -1.752 -1.252 3.958 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.532 -0.906 3.051 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.208 -2.587 3.425 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.007 -3.185 1.137 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.187 -1.520 0.625 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.276 -2.744 -0.922 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.861 -3.771 -0.588 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.639 -2.153 -1.295 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.170 -0.072 1.755 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.635 1.073 0.980 1.00 0.00 C ATOM 1034 C GLN A 66 -4.467 2.013 1.845 1.00 0.00 C ATOM 1035 O GLN A 66 -5.412 1.588 2.510 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.457 0.603 -0.220 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.138 1.735 -0.972 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.049 1.237 -2.077 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -7.103 0.523 -1.699 1.00 0.00 O flip ATOM 1040 NE2 GLN A 66 -5.809 1.492 -3.257 1.00 0.00 N flip ATOM 0 H GLN A 66 -3.901 -0.740 2.001 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.761 1.617 0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.806 0.062 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.215 -0.102 0.123 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.718 2.335 -0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.379 2.390 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.987 2.044 -3.502 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -6.432 1.151 -3.989 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.110 3.293 1.832 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.823 4.294 2.617 1.00 0.00 C ATOM 1051 C ARG A 67 -6.310 4.293 2.276 1.00 0.00 C ATOM 1052 O ARG A 67 -6.690 4.292 1.105 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.233 5.683 2.368 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.624 6.280 1.026 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.915 7.602 0.777 1.00 0.00 C ATOM 1056 NE ARG A 67 -4.015 8.022 -0.619 1.00 0.00 N ATOM 1057 CZ ARG A 67 -3.577 9.193 -1.067 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -3.011 10.056 -0.234 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -3.704 9.503 -2.351 1.00 0.00 N ATOM 0 H ARG A 67 -3.331 3.662 1.286 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.709 4.042 3.671 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.558 6.354 3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.146 5.622 2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.378 5.578 0.229 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.703 6.433 0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.345 8.371 1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.865 7.508 1.053 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.445 7.381 -1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.911 9.821 0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.676 10.955 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.138 8.842 -2.995 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.367 10.403 -2.694 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.148 4.292 3.307 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.594 4.290 3.119 1.00 0.00 C ATOM 1075 C CYS A 68 -9.124 5.713 2.965 1.00 0.00 C ATOM 1076 O CYS A 68 -8.541 6.664 3.485 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.282 3.603 4.300 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.099 3.550 4.173 1.00 0.00 S ATOM 0 H CYS A 68 -6.850 4.293 4.283 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.816 3.737 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.904 2.584 4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.008 4.122 5.219 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.439 3.030 3.031 1.00 0.00 H new