USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 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= -3.59 X(o=-3.9!,f=-3.7) USER MOD Set 1.2: A 48 CYS SG : rot -1:sc= 1.19 USER MOD Set 1.3: A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 50 ASN :FLIP amide:sc= -0.355 F(o=-4.7,f=-3.7) USER MOD Set 1.5: A 51 CYS SG : rot -48:sc= 0.806 USER MOD Set 1.6: A 66 GLN : amide:sc= 0 X(o=-3.7,f=-4) USER MOD Set 1.7: A 68 CYS SG : rot 129:sc= -1.75 USER MOD Set 2.1: A 31 CYS SG : rot 153:sc= -5.38! USER MOD Set 2.2: A 34 CYS SG : rot 163:sc= -2.78 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -0.451 K(o=-9.3,f=-13) USER MOD Set 2.4: A 58 HIS :FLIP no HD1:sc= 0.464 F(o=-12,f=-9.3) USER MOD Set 2.5: A 59 CYS SG : rot 11:sc= -1.2 USER MOD Set 2.6: A 62 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0409 (180deg=-0.159) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0679 X(o=-0.068,f=-0.083) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.25 K(o=-1.2,f=-3.4!) USER MOD Single : A 42 ASN : amide:sc= -0.2 K(o=-0.2,f=-1.4) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -168:sc= -0.829 (180deg=-1.28!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -1.32! C(o=-4.1!,f=-1.3!) USER MOD Single : A 60 GLN : amide:sc= -1.56 X(o=-1.6,f=-1.9) USER MOD Single : A 61 SER OG : 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 -3.154 4.081 7.582 1.00 0.00 N ATOM 193 CA LYS A 16 -4.569 3.864 7.858 1.00 0.00 C ATOM 194 C LYS A 16 -5.165 2.850 6.887 1.00 0.00 C ATOM 195 O LYS A 16 -5.843 3.203 5.922 1.00 0.00 O ATOM 196 CB LYS A 16 -5.336 5.185 7.767 1.00 0.00 C ATOM 197 CG LYS A 16 -6.833 5.035 7.975 1.00 0.00 C ATOM 198 CD LYS A 16 -7.533 6.384 7.988 1.00 0.00 C ATOM 199 CE LYS A 16 -8.991 6.252 8.400 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.155 6.291 9.879 1.00 0.00 N ATOM 0 HA LYS A 16 -4.659 3.467 8.869 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.942 5.876 8.512 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.157 5.633 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.251 4.415 7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.020 4.518 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.019 7.055 8.676 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.473 6.836 6.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.570 7.058 7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.394 5.315 8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.163 6.198 10.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.623 5.507 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.794 7.195 10.245 1.00 0.00 H new ATOM 214 N PRO A 17 -4.908 1.559 7.146 1.00 0.00 N ATOM 215 CA PRO A 17 -5.412 0.468 6.307 1.00 0.00 C ATOM 216 C PRO A 17 -6.922 0.294 6.427 1.00 0.00 C ATOM 217 O PRO A 17 -7.504 0.545 7.483 1.00 0.00 O ATOM 218 CB PRO A 17 -4.686 -0.764 6.854 1.00 0.00 C ATOM 219 CG PRO A 17 -4.361 -0.416 8.265 1.00 0.00 C ATOM 220 CD PRO A 17 -4.107 1.066 8.279 1.00 0.00 C ATOM 0 HA PRO A 17 -5.231 0.651 5.248 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.317 -1.651 6.800 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.784 -0.979 6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.184 -0.677 8.931 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.485 -0.965 8.610 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.420 1.519 9.220 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.049 1.294 8.152 1.00 0.00 H new ATOM 228 N HIS A 18 -7.552 -0.139 5.339 1.00 0.00 N ATOM 229 CA HIS A 18 -8.995 -0.348 5.324 1.00 0.00 C ATOM 230 C HIS A 18 -9.418 -1.301 6.438 1.00 0.00 C ATOM 231 O HIS A 18 -8.606 -2.070 6.953 1.00 0.00 O ATOM 232 CB HIS A 18 -9.437 -0.901 3.968 1.00 0.00 C ATOM 233 CG HIS A 18 -9.229 0.056 2.835 1.00 0.00 C ATOM 234 ND1 HIS A 18 -8.192 0.201 1.977 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -10.156 1.013 2.478 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.508 1.231 1.126 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.699 1.704 1.449 1.00 0.00 N flip ATOM 0 H HIS A 18 -7.086 -0.352 4.457 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.479 0.614 5.491 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.887 -1.820 3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.493 -1.166 4.020 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -11.107 1.173 2.964 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.885 1.596 0.323 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.183 2.472 0.983 1.00 0.00 H new ATOM 245 N LYS A 19 -10.694 -1.245 6.805 1.00 0.00 N ATOM 246 CA LYS A 19 -11.225 -2.103 7.857 1.00 0.00 C ATOM 247 C LYS A 19 -12.515 -2.782 7.406 1.00 0.00 C ATOM 248 O LYS A 19 -13.613 -2.320 7.717 1.00 0.00 O ATOM 249 CB LYS A 19 -11.483 -1.288 9.127 1.00 0.00 C ATOM 250 CG LYS A 19 -10.215 -0.787 9.795 1.00 0.00 C ATOM 251 CD LYS A 19 -9.675 -1.796 10.795 1.00 0.00 C ATOM 252 CE LYS A 19 -8.570 -2.646 10.187 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.314 -1.870 9.995 1.00 0.00 N ATOM 0 H LYS A 19 -11.379 -0.614 6.389 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.484 -2.874 8.071 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.115 -0.435 8.879 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.039 -1.901 9.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.459 -0.585 9.037 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.418 0.156 10.302 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.293 -1.273 11.671 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.485 -2.440 11.137 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.373 -3.501 10.833 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.903 -3.041 9.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.516 -2.526 9.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.401 -1.272 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.146 -1.270 10.827 1.00 0.00 H new ATOM 267 N PHE A 20 -12.374 -3.880 6.672 1.00 0.00 N ATOM 268 CA PHE A 20 -13.528 -4.623 6.178 1.00 0.00 C ATOM 269 C PHE A 20 -13.934 -5.715 7.163 1.00 0.00 C ATOM 270 O PHE A 20 -13.166 -6.083 8.052 1.00 0.00 O ATOM 271 CB PHE A 20 -13.217 -5.242 4.813 1.00 0.00 C ATOM 272 CG PHE A 20 -12.312 -4.397 3.964 1.00 0.00 C ATOM 273 CD1 PHE A 20 -10.935 -4.534 4.047 1.00 0.00 C ATOM 274 CD2 PHE A 20 -12.836 -3.465 3.083 1.00 0.00 C ATOM 275 CE1 PHE A 20 -10.100 -3.757 3.267 1.00 0.00 C ATOM 276 CE2 PHE A 20 -12.005 -2.686 2.300 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.635 -2.833 2.392 1.00 0.00 C ATOM 0 H PHE A 20 -11.472 -4.276 6.406 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.359 -3.926 6.072 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.755 -6.218 4.962 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.152 -5.410 4.278 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -10.510 -5.256 4.729 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.907 -3.346 3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -9.029 -3.873 3.342 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -12.427 -1.963 1.617 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.983 -2.226 1.781 1.00 0.00 H new ATOM 287 N LYS A 21 -15.149 -6.229 7.000 1.00 0.00 N ATOM 288 CA LYS A 21 -15.659 -7.279 7.873 1.00 0.00 C ATOM 289 C LYS A 21 -16.513 -8.271 7.089 1.00 0.00 C ATOM 290 O LYS A 21 -17.276 -7.884 6.204 1.00 0.00 O ATOM 291 CB LYS A 21 -16.482 -6.669 9.011 1.00 0.00 C ATOM 292 CG LYS A 21 -16.870 -7.671 10.085 1.00 0.00 C ATOM 293 CD LYS A 21 -15.830 -7.731 11.192 1.00 0.00 C ATOM 294 CE LYS A 21 -16.321 -8.554 12.373 1.00 0.00 C ATOM 295 NZ LYS A 21 -17.083 -7.725 13.348 1.00 0.00 N ATOM 0 H LYS A 21 -15.799 -5.935 6.271 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.807 -7.813 8.294 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.911 -5.861 9.469 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.387 -6.225 8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.837 -7.397 10.507 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.985 -8.659 9.638 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.908 -8.164 10.804 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.592 -6.721 11.525 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.954 -9.365 12.013 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.469 -9.014 12.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.400 -8.322 14.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.471 -6.966 13.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.910 -7.307 12.876 1.00 0.00 H new ATOM 309 N ASP A 22 -16.379 -9.550 7.421 1.00 0.00 N ATOM 310 CA ASP A 22 -17.140 -10.598 6.750 1.00 0.00 C ATOM 311 C ASP A 22 -18.634 -10.296 6.793 1.00 0.00 C ATOM 312 O ASP A 22 -19.281 -10.456 7.829 1.00 0.00 O ATOM 313 CB ASP A 22 -16.862 -11.955 7.399 1.00 0.00 C ATOM 314 CG ASP A 22 -17.401 -12.042 8.813 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.232 -11.066 9.574 1.00 0.00 O ATOM 316 OD2 ASP A 22 -17.993 -13.086 9.158 1.00 0.00 O ATOM 0 H ASP A 22 -15.751 -9.886 8.151 1.00 0.00 H new ATOM 0 HA ASP A 22 -16.824 -10.632 5.707 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.310 -12.743 6.793 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -15.787 -12.135 7.411 1.00 0.00 H new ATOM 321 N HIS A 23 -19.177 -9.859 5.662 1.00 0.00 N ATOM 322 CA HIS A 23 -20.597 -9.534 5.570 1.00 0.00 C ATOM 323 C HIS A 23 -21.171 -9.981 4.229 1.00 0.00 C ATOM 324 O HIS A 23 -20.431 -10.225 3.276 1.00 0.00 O ATOM 325 CB HIS A 23 -20.811 -8.031 5.754 1.00 0.00 C ATOM 326 CG HIS A 23 -22.203 -7.672 6.174 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.013 -6.826 5.446 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.928 -8.050 7.252 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.176 -6.698 6.059 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.150 -7.431 7.158 1.00 0.00 N ATOM 0 H HIS A 23 -18.656 -9.721 4.796 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.119 -10.068 6.365 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.108 -7.661 6.500 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.580 -7.522 4.818 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.606 -8.715 8.040 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.007 -6.097 5.720 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.914 -7.522 7.828 1.00 0.00 H new ATOM 338 N PHE A 24 -22.494 -10.086 4.163 1.00 0.00 N ATOM 339 CA PHE A 24 -23.167 -10.505 2.939 1.00 0.00 C ATOM 340 C PHE A 24 -23.934 -9.343 2.315 1.00 0.00 C ATOM 341 O PHE A 24 -24.874 -8.815 2.908 1.00 0.00 O ATOM 342 CB PHE A 24 -24.123 -11.664 3.229 1.00 0.00 C ATOM 343 CG PHE A 24 -23.424 -12.932 3.631 1.00 0.00 C ATOM 344 CD1 PHE A 24 -22.770 -13.021 4.849 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.421 -14.033 2.790 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.126 -14.186 5.222 1.00 0.00 C ATOM 347 CE2 PHE A 24 -22.779 -15.200 3.158 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.130 -15.277 4.375 1.00 0.00 C ATOM 0 H PHE A 24 -23.121 -9.887 4.942 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.407 -10.838 2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -24.808 -11.369 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -24.727 -11.857 2.342 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -22.763 -12.171 5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.926 -13.979 1.837 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -21.620 -14.243 6.175 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.785 -16.052 2.494 1.00 0.00 H new ATOM 0 HZ PHE A 24 -21.627 -16.188 4.663 1.00 0.00 H new ATOM 358 N PHE A 25 -23.524 -8.950 1.113 1.00 0.00 N ATOM 359 CA PHE A 25 -24.171 -7.849 0.408 1.00 0.00 C ATOM 360 C PHE A 25 -25.508 -8.290 -0.179 1.00 0.00 C ATOM 361 O PHE A 25 -25.555 -9.060 -1.139 1.00 0.00 O ATOM 362 CB PHE A 25 -23.261 -7.325 -0.705 1.00 0.00 C ATOM 363 CG PHE A 25 -21.874 -6.987 -0.236 1.00 0.00 C ATOM 364 CD1 PHE A 25 -20.888 -7.959 -0.190 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.557 -5.697 0.158 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.611 -7.651 0.240 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.282 -5.383 0.589 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.308 -6.362 0.631 1.00 0.00 C ATOM 0 H PHE A 25 -22.748 -9.377 0.607 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.355 -7.049 1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.197 -8.074 -1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.714 -6.437 -1.145 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.120 -8.969 -0.494 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.315 -4.928 0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -18.851 -8.418 0.270 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -20.047 -4.373 0.893 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.311 -6.119 0.969 1.00 0.00 H new ATOM 378 N LYS A 26 -26.595 -7.798 0.405 1.00 0.00 N ATOM 379 CA LYS A 26 -27.935 -8.139 -0.058 1.00 0.00 C ATOM 380 C LYS A 26 -28.011 -8.096 -1.581 1.00 0.00 C ATOM 381 O LYS A 26 -28.537 -9.012 -2.213 1.00 0.00 O ATOM 382 CB LYS A 26 -28.964 -7.179 0.542 1.00 0.00 C ATOM 383 CG LYS A 26 -30.328 -7.810 0.763 1.00 0.00 C ATOM 384 CD LYS A 26 -31.010 -8.138 -0.554 1.00 0.00 C ATOM 385 CE LYS A 26 -32.419 -8.667 -0.336 1.00 0.00 C ATOM 386 NZ LYS A 26 -32.413 -10.044 0.231 1.00 0.00 N ATOM 0 H LYS A 26 -26.574 -7.161 1.201 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.159 -9.154 0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.588 -6.805 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.074 -6.318 -0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.218 -8.720 1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.955 -7.130 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.048 -7.245 -1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -30.422 -8.879 -1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -32.957 -8.000 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.958 -8.667 -1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -33.392 -10.369 0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.921 -10.686 -0.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.921 -10.040 1.147 1.00 0.00 H new ATOM 400 N LYS A 27 -27.483 -7.026 -2.165 1.00 0.00 N ATOM 401 CA LYS A 27 -27.488 -6.863 -3.614 1.00 0.00 C ATOM 402 C LYS A 27 -26.100 -7.113 -4.195 1.00 0.00 C ATOM 403 O LYS A 27 -25.089 -7.059 -3.494 1.00 0.00 O ATOM 404 CB LYS A 27 -27.964 -5.458 -3.989 1.00 0.00 C ATOM 405 CG LYS A 27 -29.472 -5.345 -4.132 1.00 0.00 C ATOM 406 CD LYS A 27 -29.894 -3.929 -4.487 1.00 0.00 C ATOM 407 CE LYS A 27 -29.944 -3.724 -5.993 1.00 0.00 C ATOM 408 NZ LYS A 27 -30.109 -2.288 -6.352 1.00 0.00 N ATOM 0 H LYS A 27 -27.046 -6.258 -1.656 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.176 -7.597 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.626 -4.754 -3.229 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.495 -5.163 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -29.818 -6.033 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.950 -5.645 -3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -30.874 -3.722 -4.058 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -29.196 -3.218 -4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -29.028 -4.108 -6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -30.770 -4.300 -6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -30.139 -2.190 -7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -30.996 -1.928 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -29.308 -1.742 -5.975 1.00 0.00 H new ATOM 422 N PRO A 28 -26.047 -7.391 -5.506 1.00 0.00 N ATOM 423 CA PRO A 28 -24.788 -7.652 -6.210 1.00 0.00 C ATOM 424 C PRO A 28 -23.926 -6.400 -6.340 1.00 0.00 C ATOM 425 O PRO A 28 -24.329 -5.419 -6.965 1.00 0.00 O ATOM 426 CB PRO A 28 -25.245 -8.132 -7.589 1.00 0.00 C ATOM 427 CG PRO A 28 -26.594 -7.528 -7.772 1.00 0.00 C ATOM 428 CD PRO A 28 -27.212 -7.471 -6.403 1.00 0.00 C ATOM 0 HA PRO A 28 -24.166 -8.372 -5.678 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.557 -7.807 -8.369 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.289 -9.220 -7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.519 -6.532 -8.208 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -27.201 -8.128 -8.450 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.865 -6.605 -6.292 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.817 -8.354 -6.198 1.00 0.00 H new ATOM 436 N LYS A 29 -22.738 -6.441 -5.747 1.00 0.00 N ATOM 437 CA LYS A 29 -21.818 -5.311 -5.798 1.00 0.00 C ATOM 438 C LYS A 29 -20.604 -5.636 -6.662 1.00 0.00 C ATOM 439 O LYS A 29 -20.347 -6.798 -6.977 1.00 0.00 O ATOM 440 CB LYS A 29 -21.366 -4.931 -4.386 1.00 0.00 C ATOM 441 CG LYS A 29 -22.424 -4.190 -3.587 1.00 0.00 C ATOM 442 CD LYS A 29 -22.469 -2.716 -3.953 1.00 0.00 C ATOM 443 CE LYS A 29 -23.366 -1.934 -3.006 1.00 0.00 C ATOM 444 NZ LYS A 29 -24.807 -2.237 -3.230 1.00 0.00 N ATOM 0 H LYS A 29 -22.389 -7.245 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.343 -4.467 -6.244 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.084 -5.836 -3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.473 -4.310 -4.454 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.400 -4.641 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.217 -4.295 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.461 -2.302 -3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.832 -2.605 -4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -23.101 -2.171 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -23.194 -0.866 -3.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -25.385 -1.684 -2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -25.067 -1.987 -4.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.976 -3.251 -3.076 1.00 0.00 H new ATOM 458 N PHE A 30 -19.858 -4.603 -7.040 1.00 0.00 N ATOM 459 CA PHE A 30 -18.670 -4.780 -7.867 1.00 0.00 C ATOM 460 C PHE A 30 -17.406 -4.449 -7.080 1.00 0.00 C ATOM 461 O PHE A 30 -17.398 -3.540 -6.249 1.00 0.00 O ATOM 462 CB PHE A 30 -18.755 -3.897 -9.114 1.00 0.00 C ATOM 463 CG PHE A 30 -19.687 -4.430 -10.164 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.050 -4.197 -10.082 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.200 -5.163 -11.234 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.910 -4.687 -11.047 1.00 0.00 C ATOM 467 CE2 PHE A 30 -20.055 -5.656 -12.202 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.411 -5.416 -12.109 1.00 0.00 C ATOM 0 H PHE A 30 -20.055 -3.635 -6.787 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.623 -5.825 -8.173 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.083 -2.900 -8.821 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.759 -3.792 -9.544 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.445 -3.626 -9.255 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.140 -5.352 -11.313 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.971 -4.500 -10.971 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.663 -6.228 -13.030 1.00 0.00 H new ATOM 0 HZ PHE A 30 -22.081 -5.798 -12.865 1.00 0.00 H new ATOM 478 N CYS A 31 -16.338 -5.193 -7.348 1.00 0.00 N ATOM 479 CA CYS A 31 -15.067 -4.981 -6.666 1.00 0.00 C ATOM 480 C CYS A 31 -14.357 -3.745 -7.209 1.00 0.00 C ATOM 481 O CYS A 31 -14.656 -3.278 -8.309 1.00 0.00 O ATOM 482 CB CYS A 31 -14.168 -6.209 -6.824 1.00 0.00 C ATOM 483 SG CYS A 31 -14.526 -7.550 -5.643 1.00 0.00 S ATOM 0 H CYS A 31 -16.328 -5.949 -8.033 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.274 -4.824 -5.607 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.273 -6.595 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.129 -5.903 -6.705 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.186 -8.691 -6.165 1.00 0.00 H new ATOM 488 N ASP A 32 -13.417 -3.219 -6.431 1.00 0.00 N ATOM 489 CA ASP A 32 -12.664 -2.038 -6.834 1.00 0.00 C ATOM 490 C ASP A 32 -11.258 -2.419 -7.289 1.00 0.00 C ATOM 491 O ASP A 32 -10.575 -1.637 -7.950 1.00 0.00 O ATOM 492 CB ASP A 32 -12.586 -1.037 -5.680 1.00 0.00 C ATOM 493 CG ASP A 32 -12.199 0.353 -6.144 1.00 0.00 C ATOM 494 OD1 ASP A 32 -12.507 0.698 -7.304 1.00 0.00 O ATOM 495 OD2 ASP A 32 -11.589 1.096 -5.347 1.00 0.00 O ATOM 0 H ASP A 32 -13.159 -3.592 -5.518 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.185 -1.574 -7.672 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.551 -0.993 -5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.859 -1.388 -4.947 1.00 0.00 H new ATOM 500 N VAL A 33 -10.832 -3.625 -6.929 1.00 0.00 N ATOM 501 CA VAL A 33 -9.508 -4.110 -7.299 1.00 0.00 C ATOM 502 C VAL A 33 -9.578 -5.021 -8.520 1.00 0.00 C ATOM 503 O VAL A 33 -8.856 -4.823 -9.498 1.00 0.00 O ATOM 504 CB VAL A 33 -8.845 -4.876 -6.139 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.405 -5.225 -6.482 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.914 -4.061 -4.856 1.00 0.00 C ATOM 0 H VAL A 33 -11.385 -4.284 -6.381 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.906 -3.233 -7.536 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.390 -5.807 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.954 -5.766 -5.650 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.385 -5.850 -7.375 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.843 -4.310 -6.667 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.441 -4.617 -4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.394 -3.114 -4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.957 -3.868 -4.603 1.00 0.00 H new ATOM 516 N CYS A 34 -10.452 -6.020 -8.457 1.00 0.00 N ATOM 517 CA CYS A 34 -10.618 -6.962 -9.556 1.00 0.00 C ATOM 518 C CYS A 34 -11.715 -6.498 -10.510 1.00 0.00 C ATOM 519 O CYS A 34 -11.702 -6.828 -11.695 1.00 0.00 O ATOM 520 CB CYS A 34 -10.951 -8.354 -9.016 1.00 0.00 C ATOM 521 SG CYS A 34 -12.688 -8.556 -8.504 1.00 0.00 S ATOM 0 H CYS A 34 -11.057 -6.198 -7.655 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.678 -7.008 -10.107 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.721 -9.094 -9.782 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.305 -8.566 -8.164 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.968 -9.822 -8.408 1.00 0.00 H new ATOM 526 N ALA A 35 -12.663 -5.730 -9.983 1.00 0.00 N ATOM 527 CA ALA A 35 -13.766 -5.218 -10.787 1.00 0.00 C ATOM 528 C ALA A 35 -14.630 -6.356 -11.321 1.00 0.00 C ATOM 529 O ALA A 35 -15.055 -6.336 -12.476 1.00 0.00 O ATOM 530 CB ALA A 35 -13.234 -4.374 -11.936 1.00 0.00 C ATOM 0 H ALA A 35 -12.689 -5.449 -9.003 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.389 -4.592 -10.148 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.068 -3.998 -12.528 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.665 -3.534 -11.537 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.587 -4.984 -12.567 1.00 0.00 H new ATOM 536 N ARG A 36 -14.887 -7.346 -10.472 1.00 0.00 N ATOM 537 CA ARG A 36 -15.699 -8.493 -10.859 1.00 0.00 C ATOM 538 C ARG A 36 -16.907 -8.639 -9.938 1.00 0.00 C ATOM 539 O ARG A 36 -16.763 -8.732 -8.719 1.00 0.00 O ATOM 540 CB ARG A 36 -14.862 -9.772 -10.826 1.00 0.00 C ATOM 541 CG ARG A 36 -13.695 -9.761 -11.801 1.00 0.00 C ATOM 542 CD ARG A 36 -14.158 -10.011 -13.227 1.00 0.00 C ATOM 543 NE ARG A 36 -13.150 -9.615 -14.207 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.436 -9.273 -15.459 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.693 -9.278 -15.880 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.463 -8.925 -16.291 1.00 0.00 N ATOM 0 H ARG A 36 -14.544 -7.377 -9.512 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.056 -8.327 -11.875 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.479 -9.920 -9.816 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.505 -10.623 -11.051 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.183 -8.800 -11.747 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.972 -10.524 -11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.390 -11.069 -13.353 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.079 -9.458 -13.411 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.173 -9.600 -13.914 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.443 -9.545 -15.243 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.910 -9.015 -16.841 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.495 -8.920 -15.970 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.683 -8.663 -17.252 1.00 0.00 H new ATOM 560 N MET A 37 -18.097 -8.659 -10.529 1.00 0.00 N ATOM 561 CA MET A 37 -19.330 -8.795 -9.762 1.00 0.00 C ATOM 562 C MET A 37 -19.165 -9.822 -8.646 1.00 0.00 C ATOM 563 O MET A 37 -18.869 -10.989 -8.903 1.00 0.00 O ATOM 564 CB MET A 37 -20.484 -9.202 -10.679 1.00 0.00 C ATOM 565 CG MET A 37 -21.847 -9.125 -10.010 1.00 0.00 C ATOM 566 SD MET A 37 -22.598 -7.492 -10.149 1.00 0.00 S ATOM 567 CE MET A 37 -23.899 -7.817 -11.337 1.00 0.00 C ATOM 0 H MET A 37 -18.234 -8.583 -11.537 1.00 0.00 H new ATOM 0 HA MET A 37 -19.557 -7.829 -9.312 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.483 -8.558 -11.559 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.317 -10.221 -11.029 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.510 -9.865 -10.459 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.745 -9.385 -8.956 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.455 -6.899 -11.528 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.460 -8.175 -12.268 1.00 0.00 H new ATOM 0 HE3 MET A 37 -24.574 -8.574 -10.939 1.00 0.00 H new ATOM 577 N ILE A 38 -19.357 -9.379 -7.408 1.00 0.00 N ATOM 578 CA ILE A 38 -19.230 -10.261 -6.254 1.00 0.00 C ATOM 579 C ILE A 38 -20.519 -11.037 -6.011 1.00 0.00 C ATOM 580 O ILE A 38 -21.398 -10.588 -5.275 1.00 0.00 O ATOM 581 CB ILE A 38 -18.870 -9.473 -4.980 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.569 -8.694 -5.186 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.748 -10.414 -3.792 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.383 -7.559 -4.204 1.00 0.00 C ATOM 0 H ILE A 38 -19.601 -8.416 -7.178 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.425 -10.960 -6.478 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.669 -8.761 -4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.727 -9.380 -5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.551 -8.293 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.493 -9.842 -2.900 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.697 -10.927 -3.636 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.966 -11.148 -3.988 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.441 -7.051 -4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.206 -6.852 -4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.368 -7.955 -3.189 1.00 0.00 H new ATOM 596 N VAL A 39 -20.625 -12.207 -6.633 1.00 0.00 N ATOM 597 CA VAL A 39 -21.806 -13.049 -6.482 1.00 0.00 C ATOM 598 C VAL A 39 -21.418 -14.505 -6.254 1.00 0.00 C ATOM 599 O VAL A 39 -22.098 -15.235 -5.533 1.00 0.00 O ATOM 600 CB VAL A 39 -22.720 -12.960 -7.719 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.973 -13.401 -8.968 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.975 -13.796 -7.514 1.00 0.00 C ATOM 0 H VAL A 39 -19.907 -12.593 -7.246 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.348 -12.681 -5.611 1.00 0.00 H new ATOM 0 HB VAL A 39 -23.021 -11.921 -7.854 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.635 -13.331 -9.831 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -21.108 -12.756 -9.121 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.640 -14.432 -8.848 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.610 -13.722 -8.397 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.696 -14.837 -7.354 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.519 -13.428 -6.644 1.00 0.00 H new ATOM 612 N LEU A 40 -20.319 -14.922 -6.874 1.00 0.00 N ATOM 613 CA LEU A 40 -19.838 -16.293 -6.739 1.00 0.00 C ATOM 614 C LEU A 40 -20.014 -16.793 -5.308 1.00 0.00 C ATOM 615 O LEU A 40 -20.201 -17.987 -5.077 1.00 0.00 O ATOM 616 CB LEU A 40 -18.366 -16.380 -7.144 1.00 0.00 C ATOM 617 CG LEU A 40 -17.427 -15.369 -6.484 1.00 0.00 C ATOM 618 CD1 LEU A 40 -17.021 -15.843 -5.097 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.199 -15.136 -7.351 1.00 0.00 C ATOM 0 H LEU A 40 -19.745 -14.331 -7.475 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.429 -16.926 -7.401 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.006 -17.383 -6.916 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.299 -16.256 -8.225 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.958 -14.423 -6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.353 -15.111 -4.643 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -17.910 -15.957 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.509 -16.802 -5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -15.542 -14.414 -6.865 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -15.666 -16.077 -7.487 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -16.507 -14.750 -8.323 1.00 0.00 H new ATOM 631 N ASN A 41 -19.955 -15.871 -4.353 1.00 0.00 N ATOM 632 CA ASN A 41 -20.110 -16.219 -2.945 1.00 0.00 C ATOM 633 C ASN A 41 -21.369 -15.584 -2.363 1.00 0.00 C ATOM 634 O ASN A 41 -21.295 -14.714 -1.496 1.00 0.00 O ATOM 635 CB ASN A 41 -18.884 -15.768 -2.149 1.00 0.00 C ATOM 636 CG ASN A 41 -18.595 -16.674 -0.968 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.796 -16.293 0.185 1.00 0.00 O ATOM 638 ND2 ASN A 41 -18.122 -17.882 -1.252 1.00 0.00 N ATOM 0 H ASN A 41 -19.801 -14.878 -4.528 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.204 -17.303 -2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -18.015 -15.745 -2.807 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.040 -14.750 -1.792 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -17.910 -18.537 -0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.971 -18.155 -2.223 1.00 0.00 H new ATOM 645 N ASN A 42 -22.526 -16.026 -2.847 1.00 0.00 N ATOM 646 CA ASN A 42 -23.802 -15.502 -2.375 1.00 0.00 C ATOM 647 C ASN A 42 -23.676 -14.032 -1.986 1.00 0.00 C ATOM 648 O ASN A 42 -24.263 -13.586 -1.000 1.00 0.00 O ATOM 649 CB ASN A 42 -24.301 -16.316 -1.180 1.00 0.00 C ATOM 650 CG ASN A 42 -24.023 -17.799 -1.334 1.00 0.00 C ATOM 651 OD1 ASN A 42 -23.933 -18.312 -2.449 1.00 0.00 O ATOM 652 ND2 ASN A 42 -23.886 -18.494 -0.211 1.00 0.00 N ATOM 0 H ASN A 42 -22.605 -16.746 -3.566 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.523 -15.584 -3.188 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.823 -15.952 -0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.373 -16.161 -1.060 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -23.698 -19.496 -0.251 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -23.969 -18.026 0.692 1.00 0.00 H new ATOM 659 N LYS A 43 -22.906 -13.283 -2.768 1.00 0.00 N ATOM 660 CA LYS A 43 -22.702 -11.862 -2.508 1.00 0.00 C ATOM 661 C LYS A 43 -22.043 -11.647 -1.150 1.00 0.00 C ATOM 662 O LYS A 43 -22.541 -10.885 -0.321 1.00 0.00 O ATOM 663 CB LYS A 43 -24.038 -11.117 -2.563 1.00 0.00 C ATOM 664 CG LYS A 43 -24.633 -11.037 -3.958 1.00 0.00 C ATOM 665 CD LYS A 43 -26.112 -10.692 -3.914 1.00 0.00 C ATOM 666 CE LYS A 43 -26.964 -11.922 -3.642 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.257 -12.680 -4.890 1.00 0.00 N ATOM 0 H LYS A 43 -22.412 -13.636 -3.588 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.040 -11.467 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.749 -11.613 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.897 -10.107 -2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.100 -10.285 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.496 -11.990 -4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.290 -9.946 -3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.410 -10.244 -4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.449 -12.572 -2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -27.900 -11.619 -3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.840 -13.511 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -27.771 -12.068 -5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.365 -12.991 -5.325 1.00 0.00 H new ATOM 681 N PHE A 44 -20.919 -12.321 -0.929 1.00 0.00 N ATOM 682 CA PHE A 44 -20.191 -12.202 0.329 1.00 0.00 C ATOM 683 C PHE A 44 -18.702 -11.981 0.077 1.00 0.00 C ATOM 684 O PHE A 44 -18.132 -12.533 -0.864 1.00 0.00 O ATOM 685 CB PHE A 44 -20.395 -13.457 1.181 1.00 0.00 C ATOM 686 CG PHE A 44 -19.328 -13.656 2.219 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.078 -14.136 1.863 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.574 -13.363 3.550 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.094 -14.321 2.817 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.595 -13.546 4.508 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.353 -14.024 4.141 1.00 0.00 C ATOM 0 H PHE A 44 -20.493 -12.955 -1.605 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.583 -11.338 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.365 -13.398 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.423 -14.329 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.870 -14.368 0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.543 -12.987 3.843 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.124 -14.697 2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.801 -13.315 5.543 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.585 -14.165 4.887 1.00 0.00 H new ATOM 701 N GLY A 45 -18.078 -11.169 0.925 1.00 0.00 N ATOM 702 CA GLY A 45 -16.662 -10.889 0.777 1.00 0.00 C ATOM 703 C GLY A 45 -16.114 -10.057 1.920 1.00 0.00 C ATOM 704 O GLY A 45 -15.868 -10.574 3.011 1.00 0.00 O ATOM 0 H GLY A 45 -18.528 -10.700 1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.113 -11.829 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.495 -10.364 -0.164 1.00 0.00 H new ATOM 708 N LEU A 46 -15.919 -8.767 1.671 1.00 0.00 N ATOM 709 CA LEU A 46 -15.395 -7.862 2.687 1.00 0.00 C ATOM 710 C LEU A 46 -15.852 -6.430 2.430 1.00 0.00 C ATOM 711 O LEU A 46 -15.520 -5.837 1.404 1.00 0.00 O ATOM 712 CB LEU A 46 -13.866 -7.924 2.714 1.00 0.00 C ATOM 713 CG LEU A 46 -13.257 -9.254 3.161 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.767 -9.287 2.854 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.503 -9.481 4.645 1.00 0.00 C ATOM 0 H LEU A 46 -16.116 -8.324 0.774 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.783 -8.179 3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.495 -7.695 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.502 -7.139 3.377 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.740 -10.059 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.350 -10.240 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.614 -9.170 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.269 -8.474 3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.063 -10.432 4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.047 -8.673 5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.576 -9.501 4.837 1.00 0.00 H new ATOM 727 N ARG A 47 -16.614 -5.880 3.370 1.00 0.00 N ATOM 728 CA ARG A 47 -17.116 -4.517 3.245 1.00 0.00 C ATOM 729 C ARG A 47 -16.442 -3.594 4.257 1.00 0.00 C ATOM 730 O ARG A 47 -16.454 -3.860 5.459 1.00 0.00 O ATOM 731 CB ARG A 47 -18.633 -4.489 3.444 1.00 0.00 C ATOM 732 CG ARG A 47 -19.227 -3.091 3.399 1.00 0.00 C ATOM 733 CD ARG A 47 -20.740 -3.124 3.550 1.00 0.00 C ATOM 734 NE ARG A 47 -21.259 -1.887 4.127 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.423 -1.804 4.763 1.00 0.00 C ATOM 736 NH1 ARG A 47 -23.183 -2.881 4.903 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.827 -0.643 5.261 1.00 0.00 N ATOM 0 H ARG A 47 -16.897 -6.357 4.226 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.881 -4.161 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.103 -5.100 2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.874 -4.946 4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.794 -2.485 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.965 -2.613 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.198 -3.289 2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -21.023 -3.966 4.182 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.697 -1.040 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.875 -3.776 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -24.076 -2.815 5.391 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.244 0.187 5.156 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.721 -0.581 5.749 1.00 0.00 H new ATOM 751 N CYS A 48 -15.856 -2.510 3.762 1.00 0.00 N ATOM 752 CA CYS A 48 -15.176 -1.548 4.621 1.00 0.00 C ATOM 753 C CYS A 48 -16.182 -0.737 5.433 1.00 0.00 C ATOM 754 O CYS A 48 -17.269 -0.415 4.952 1.00 0.00 O ATOM 755 CB CYS A 48 -14.306 -0.609 3.783 1.00 0.00 C ATOM 756 SG CYS A 48 -13.091 0.341 4.752 1.00 0.00 S ATOM 0 H CYS A 48 -15.838 -2.275 2.770 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.540 -2.102 5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.777 -1.195 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.952 0.087 3.248 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.215 0.046 6.012 1.00 0.00 H new ATOM 761 N LYS A 49 -15.813 -0.410 6.667 1.00 0.00 N ATOM 762 CA LYS A 49 -16.681 0.364 7.546 1.00 0.00 C ATOM 763 C LYS A 49 -16.349 1.851 7.466 1.00 0.00 C ATOM 764 O LYS A 49 -16.838 2.649 8.264 1.00 0.00 O ATOM 765 CB LYS A 49 -16.543 -0.123 8.990 1.00 0.00 C ATOM 766 CG LYS A 49 -15.130 -0.019 9.535 1.00 0.00 C ATOM 767 CD LYS A 49 -15.108 -0.113 11.052 1.00 0.00 C ATOM 768 CE LYS A 49 -15.226 1.260 11.696 1.00 0.00 C ATOM 769 NZ LYS A 49 -13.924 1.983 11.705 1.00 0.00 N ATOM 0 H LYS A 49 -14.918 -0.669 7.081 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.710 0.221 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.212 0.457 9.626 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.870 -1.161 9.047 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.516 -0.814 9.112 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.687 0.926 9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.928 -0.747 11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.182 -0.589 11.375 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.966 1.851 11.157 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.588 1.152 12.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.047 2.914 12.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -13.224 1.431 12.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -13.590 2.109 10.728 1.00 0.00 H new ATOM 783 N ASN A 50 -15.516 2.216 6.497 1.00 0.00 N ATOM 784 CA ASN A 50 -15.121 3.607 6.313 1.00 0.00 C ATOM 785 C ASN A 50 -15.566 4.123 4.948 1.00 0.00 C ATOM 786 O ASN A 50 -16.372 5.049 4.854 1.00 0.00 O ATOM 787 CB ASN A 50 -13.604 3.751 6.455 1.00 0.00 C ATOM 788 CG ASN A 50 -13.115 3.372 7.839 1.00 0.00 C ATOM 789 OD1 ASN A 50 -12.956 2.075 8.076 1.00 0.00 O flip ATOM 790 ND2 ASN A 50 -12.882 4.235 8.686 1.00 0.00 N flip ATOM 0 H ASN A 50 -15.102 1.568 5.827 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.610 4.203 7.084 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.111 3.122 5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.318 4.781 6.241 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.018 5.220 8.461 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.553 3.964 9.613 1.00 0.00 H new ATOM 797 N CYS A 51 -15.035 3.518 3.890 1.00 0.00 N ATOM 798 CA CYS A 51 -15.376 3.914 2.530 1.00 0.00 C ATOM 799 C CYS A 51 -16.573 3.119 2.015 1.00 0.00 C ATOM 800 O CYS A 51 -17.182 3.476 1.007 1.00 0.00 O ATOM 801 CB CYS A 51 -14.177 3.712 1.601 1.00 0.00 C ATOM 802 SG CYS A 51 -13.480 2.029 1.644 1.00 0.00 S ATOM 0 H CYS A 51 -14.366 2.750 3.950 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.643 4.971 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.479 3.943 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.397 4.424 1.871 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.311 1.661 2.879 1.00 0.00 H new ATOM 807 N LYS A 52 -16.903 2.039 2.715 1.00 0.00 N ATOM 808 CA LYS A 52 -18.027 1.193 2.332 1.00 0.00 C ATOM 809 C LYS A 52 -17.802 0.581 0.953 1.00 0.00 C ATOM 810 O LYS A 52 -18.669 0.650 0.082 1.00 0.00 O ATOM 811 CB LYS A 52 -19.326 2.001 2.337 1.00 0.00 C ATOM 812 CG LYS A 52 -20.029 2.013 3.683 1.00 0.00 C ATOM 813 CD LYS A 52 -19.214 2.752 4.732 1.00 0.00 C ATOM 814 CE LYS A 52 -19.569 4.230 4.773 1.00 0.00 C ATOM 815 NZ LYS A 52 -19.028 4.964 3.595 1.00 0.00 N ATOM 0 H LYS A 52 -16.408 1.729 3.551 1.00 0.00 H new ATOM 0 HA LYS A 52 -18.106 0.386 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.107 3.027 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -20.002 1.591 1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -21.006 2.486 3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.204 0.989 4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.390 2.307 5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.152 2.638 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -20.653 4.342 4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -19.176 4.673 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -19.111 5.988 3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -18.027 4.715 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -19.567 4.702 2.745 1.00 0.00 H new ATOM 829 N THR A 53 -16.631 -0.020 0.761 1.00 0.00 N ATOM 830 CA THR A 53 -16.293 -0.644 -0.512 1.00 0.00 C ATOM 831 C THR A 53 -16.470 -2.157 -0.447 1.00 0.00 C ATOM 832 O THR A 53 -16.473 -2.745 0.634 1.00 0.00 O ATOM 833 CB THR A 53 -14.843 -0.326 -0.926 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.668 -0.573 -2.325 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.856 -1.166 -0.129 1.00 0.00 C ATOM 0 H THR A 53 -15.902 -0.087 1.471 1.00 0.00 H new ATOM 0 HA THR A 53 -16.975 -0.233 -1.256 1.00 0.00 H new ATOM 0 HB THR A 53 -14.651 0.726 -0.717 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.745 -0.367 -2.581 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.839 -0.924 -0.439 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.972 -0.953 0.934 1.00 0.00 H new ATOM 0 HG23 THR A 53 -14.049 -2.223 -0.310 1.00 0.00 H new ATOM 843 N ASN A 54 -16.617 -2.781 -1.611 1.00 0.00 N ATOM 844 CA ASN A 54 -16.795 -4.227 -1.685 1.00 0.00 C ATOM 845 C ASN A 54 -15.598 -4.888 -2.362 1.00 0.00 C ATOM 846 O ASN A 54 -15.187 -4.485 -3.451 1.00 0.00 O ATOM 847 CB ASN A 54 -18.078 -4.566 -2.448 1.00 0.00 C ATOM 848 CG ASN A 54 -19.159 -3.520 -2.253 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.102 -2.456 -3.045 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -20.035 -3.668 -1.401 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.616 -2.309 -2.515 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.873 -4.611 -0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.852 -4.658 -3.510 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.450 -5.535 -2.116 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.040 -4.502 -0.814 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.756 -2.956 -1.282 1.00 0.00 H new ATOM 857 N ILE A 55 -15.044 -5.905 -1.711 1.00 0.00 N ATOM 858 CA ILE A 55 -13.896 -6.623 -2.251 1.00 0.00 C ATOM 859 C ILE A 55 -13.887 -8.075 -1.785 1.00 0.00 C ATOM 860 O ILE A 55 -14.270 -8.378 -0.655 1.00 0.00 O ATOM 861 CB ILE A 55 -12.571 -5.956 -1.839 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.423 -5.961 -0.316 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.503 -4.535 -2.378 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.019 -5.657 0.156 1.00 0.00 C ATOM 0 H ILE A 55 -15.371 -6.250 -0.809 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.987 -6.593 -3.337 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.747 -6.526 -2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.107 -5.227 0.110 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.723 -6.936 0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.560 -4.077 -2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.567 -4.555 -3.466 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.333 -3.953 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.989 -5.678 1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.332 -6.405 -0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.723 -4.669 -0.197 1.00 0.00 H new ATOM 876 N HIS A 56 -13.447 -8.970 -2.664 1.00 0.00 N ATOM 877 CA HIS A 56 -13.386 -10.391 -2.343 1.00 0.00 C ATOM 878 C HIS A 56 -12.370 -10.654 -1.235 1.00 0.00 C ATOM 879 O HIS A 56 -11.574 -9.782 -0.891 1.00 0.00 O ATOM 880 CB HIS A 56 -13.022 -11.202 -3.587 1.00 0.00 C ATOM 881 CG HIS A 56 -14.148 -11.336 -4.565 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.083 -10.858 -5.857 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.372 -11.899 -4.434 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.219 -11.121 -6.478 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.018 -11.753 -5.637 1.00 0.00 N ATOM 0 H HIS A 56 -13.128 -8.736 -3.604 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.370 -10.701 -1.992 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.175 -10.729 -4.084 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.698 -12.196 -3.280 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.283 -10.377 -6.269 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.767 -12.374 -3.548 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.455 -10.863 -7.500 1.00 0.00 H new ATOM 893 N GLU A 57 -12.406 -11.862 -0.680 1.00 0.00 N ATOM 894 CA GLU A 57 -11.489 -12.238 0.390 1.00 0.00 C ATOM 895 C GLU A 57 -10.041 -12.164 -0.083 1.00 0.00 C ATOM 896 O GLU A 57 -9.115 -12.089 0.725 1.00 0.00 O ATOM 897 CB GLU A 57 -11.803 -13.651 0.887 1.00 0.00 C ATOM 898 CG GLU A 57 -11.213 -13.960 2.253 1.00 0.00 C ATOM 899 CD GLU A 57 -9.817 -14.546 2.165 1.00 0.00 C ATOM 900 OE1 GLU A 57 -9.658 -15.606 1.524 1.00 0.00 O ATOM 901 OE2 GLU A 57 -8.884 -13.945 2.738 1.00 0.00 O ATOM 0 H GLU A 57 -13.059 -12.596 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.621 -11.533 1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.884 -13.780 0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.424 -14.374 0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.183 -13.047 2.847 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.865 -14.660 2.777 1.00 0.00 H new ATOM 908 N HIS A 58 -9.852 -12.185 -1.399 1.00 0.00 N ATOM 909 CA HIS A 58 -8.516 -12.120 -1.981 1.00 0.00 C ATOM 910 C HIS A 58 -8.216 -10.716 -2.497 1.00 0.00 C ATOM 911 O HIS A 58 -7.056 -10.321 -2.612 1.00 0.00 O ATOM 912 CB HIS A 58 -8.383 -13.134 -3.119 1.00 0.00 C ATOM 913 CG HIS A 58 -9.194 -12.786 -4.329 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.490 -13.033 -4.627 1.00 0.00 N flip ATOM 915 CD2 HIS A 58 -8.678 -12.101 -5.409 1.00 0.00 C flip ATOM 916 CE1 HIS A 58 -10.732 -12.498 -5.868 1.00 0.00 C flip ATOM 917 NE2 HIS A 58 -9.622 -11.941 -6.318 1.00 0.00 N flip ATOM 0 H HIS A 58 -10.607 -12.247 -2.082 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.794 -12.363 -1.201 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.334 -13.211 -3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.688 -14.116 -2.757 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.660 -11.750 -5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.676 -12.528 -6.391 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.513 -11.468 -7.215 1.00 0.00 H new ATOM 925 N CYS A 59 -9.269 -9.968 -2.808 1.00 0.00 N ATOM 926 CA CYS A 59 -9.119 -8.608 -3.312 1.00 0.00 C ATOM 927 C CYS A 59 -8.742 -7.649 -2.188 1.00 0.00 C ATOM 928 O CYS A 59 -8.648 -6.439 -2.396 1.00 0.00 O ATOM 929 CB CYS A 59 -10.415 -8.144 -3.980 1.00 0.00 C ATOM 930 SG CYS A 59 -10.804 -9.012 -5.534 1.00 0.00 S ATOM 0 H CYS A 59 -10.236 -10.281 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.317 -8.607 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.241 -8.283 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.345 -7.075 -4.181 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.014 -10.035 -5.669 1.00 0.00 H new ATOM 935 N GLN A 60 -8.526 -8.198 -0.997 1.00 0.00 N ATOM 936 CA GLN A 60 -8.159 -7.390 0.161 1.00 0.00 C ATOM 937 C GLN A 60 -6.645 -7.360 0.345 1.00 0.00 C ATOM 938 O GLN A 60 -6.091 -6.383 0.850 1.00 0.00 O ATOM 939 CB GLN A 60 -8.828 -7.937 1.423 1.00 0.00 C ATOM 940 CG GLN A 60 -8.055 -9.071 2.079 1.00 0.00 C ATOM 941 CD GLN A 60 -8.723 -9.578 3.341 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.925 -8.827 4.296 1.00 0.00 O ATOM 943 NE2 GLN A 60 -9.071 -10.860 3.353 1.00 0.00 N ATOM 0 H GLN A 60 -8.599 -9.198 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.506 -6.371 -0.013 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.947 -7.126 2.142 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.828 -8.289 1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.953 -9.893 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.048 -8.729 2.318 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.885 -11.447 2.540 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.524 -11.258 4.176 1.00 0.00 H new ATOM 952 N SER A 61 -5.982 -8.436 -0.066 1.00 0.00 N ATOM 953 CA SER A 61 -4.532 -8.534 0.058 1.00 0.00 C ATOM 954 C SER A 61 -3.846 -7.380 -0.666 1.00 0.00 C ATOM 955 O SER A 61 -2.777 -6.924 -0.258 1.00 0.00 O ATOM 956 CB SER A 61 -4.040 -9.869 -0.505 1.00 0.00 C ATOM 957 OG SER A 61 -2.628 -9.959 -0.442 1.00 0.00 O ATOM 0 H SER A 61 -6.425 -9.252 -0.488 1.00 0.00 H new ATOM 0 HA SER A 61 -4.278 -8.478 1.116 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.485 -10.690 0.056 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.369 -9.975 -1.539 1.00 0.00 H new ATOM 0 HG SER A 61 -2.339 -10.822 -0.806 1.00 0.00 H new ATOM 963 N TYR A 62 -4.467 -6.912 -1.742 1.00 0.00 N ATOM 964 CA TYR A 62 -3.916 -5.812 -2.525 1.00 0.00 C ATOM 965 C TYR A 62 -4.171 -4.474 -1.840 1.00 0.00 C ATOM 966 O TYR A 62 -3.295 -3.610 -1.794 1.00 0.00 O ATOM 967 CB TYR A 62 -4.525 -5.803 -3.929 1.00 0.00 C ATOM 968 CG TYR A 62 -4.673 -7.181 -4.534 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.565 -7.882 -4.993 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.921 -7.781 -4.646 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.696 -9.141 -5.547 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.061 -9.040 -5.198 1.00 0.00 C ATOM 973 CZ TYR A 62 -4.946 -9.715 -5.647 1.00 0.00 C ATOM 974 OH TYR A 62 -5.080 -10.970 -6.197 1.00 0.00 O ATOM 0 H TYR A 62 -5.353 -7.277 -2.093 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.839 -5.960 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.504 -5.326 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.901 -5.194 -4.583 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.585 -7.435 -4.916 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.797 -7.255 -4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.825 -9.673 -5.900 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.038 -9.493 -5.277 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.267 -11.490 -6.027 1.00 0.00 H new ATOM 984 N VAL A 63 -5.377 -4.309 -1.306 1.00 0.00 N ATOM 985 CA VAL A 63 -5.749 -3.077 -0.620 1.00 0.00 C ATOM 986 C VAL A 63 -5.245 -3.076 0.818 1.00 0.00 C ATOM 987 O VAL A 63 -5.245 -2.042 1.485 1.00 0.00 O ATOM 988 CB VAL A 63 -7.275 -2.874 -0.618 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.840 -3.055 -2.019 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.938 -3.832 0.360 1.00 0.00 C ATOM 0 H VAL A 63 -6.114 -5.014 -1.335 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.282 -2.257 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.488 -1.855 -0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.920 -2.908 -1.998 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.387 -2.326 -2.691 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.618 -4.062 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.017 -3.675 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.718 -4.859 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.555 -3.649 1.364 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.815 -4.242 1.290 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.308 -4.375 2.651 1.00 0.00 C ATOM 1002 C GLU A 64 -3.350 -3.236 2.989 1.00 0.00 C ATOM 1003 O GLU A 64 -3.299 -2.770 4.127 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.600 -5.720 2.827 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.479 -6.794 3.446 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.938 -6.436 4.846 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -4.223 -5.671 5.527 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -6.011 -6.921 5.262 1.00 0.00 O ATOM 0 H GLU A 64 -4.808 -5.108 0.750 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.157 -4.328 3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.248 -6.066 1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.719 -5.578 3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.351 -6.955 2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.929 -7.735 3.477 1.00 0.00 H new ATOM 1015 N MET A 65 -2.593 -2.792 1.991 1.00 0.00 N ATOM 1016 CA MET A 65 -1.637 -1.707 2.181 1.00 0.00 C ATOM 1017 C MET A 65 -2.048 -0.474 1.383 1.00 0.00 C ATOM 1018 O MET A 65 -1.203 0.223 0.822 1.00 0.00 O ATOM 1019 CB MET A 65 -0.235 -2.155 1.764 1.00 0.00 C ATOM 1020 CG MET A 65 -0.103 -2.429 0.274 1.00 0.00 C ATOM 1021 SD MET A 65 -0.583 -4.109 -0.169 1.00 0.00 S ATOM 1022 CE MET A 65 0.910 -4.687 -0.973 1.00 0.00 C ATOM 0 H MET A 65 -2.623 -3.167 1.043 1.00 0.00 H new ATOM 0 HA MET A 65 -1.627 -1.446 3.239 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.483 -1.386 2.049 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.029 -3.057 2.316 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.722 -1.721 -0.278 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.929 -2.257 -0.033 1.00 0.00 H new ATOM 0 HE1 MET A 65 0.770 -5.716 -1.305 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.128 -4.055 -1.834 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.742 -4.643 -0.270 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.350 -0.212 1.337 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.872 0.937 0.607 1.00 0.00 C ATOM 1034 C GLN A 66 -4.642 1.869 1.536 1.00 0.00 C ATOM 1035 O GLN A 66 -5.611 1.461 2.177 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.778 0.474 -0.535 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.060 1.555 -1.566 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.193 1.187 -2.503 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -7.344 1.565 -2.282 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -5.873 0.446 -3.557 1.00 0.00 N ATOM 0 H GLN A 66 -4.062 -0.779 1.796 1.00 0.00 H new ATOM 0 HA GLN A 66 -3.027 1.485 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.315 -0.378 -1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.723 0.125 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.305 2.485 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.158 1.740 -2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.906 0.155 -3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -6.594 0.168 -4.223 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.205 3.122 1.605 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.852 4.112 2.458 1.00 0.00 C ATOM 1051 C ARG A 67 -6.345 4.199 2.153 1.00 0.00 C ATOM 1052 O ARG A 67 -6.750 4.268 0.992 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.202 5.484 2.268 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.339 6.033 0.858 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.232 7.024 0.535 1.00 0.00 C ATOM 1056 NE ARG A 67 -3.519 8.356 1.063 1.00 0.00 N ATOM 1057 CZ ARG A 67 -4.512 9.122 0.625 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -5.309 8.690 -0.342 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -4.709 10.322 1.155 1.00 0.00 N ATOM 0 H ARG A 67 -3.405 3.476 1.080 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.727 3.799 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.650 6.189 2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.144 5.413 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.313 5.211 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.308 6.520 0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.291 6.664 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.102 7.083 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.924 8.717 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.160 7.768 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.071 9.280 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.098 10.657 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.472 10.909 0.818 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.159 4.194 3.204 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.607 4.271 3.050 1.00 0.00 C ATOM 1075 C CYS A 68 -9.072 5.723 3.003 1.00 0.00 C ATOM 1076 O CYS A 68 -9.149 6.395 4.032 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.302 3.538 4.199 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.113 3.733 4.218 1.00 0.00 S ATOM 0 H CYS A 68 -6.840 4.137 4.171 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.874 3.792 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -9.062 2.477 4.136 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.898 3.901 5.144 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.674 2.564 4.310 1.00 0.00 H new