USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 60:sc= -0.164 USER MOD Set 1.2: A 53 CYS SG : rot -50:sc= -1.14 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -1.82 K(o=-4.4,f=-2.3) USER MOD Set 1.4: A 70 CYS SG : rot 109:sc= -1.29 USER MOD Set 2.1: A 61 ASN : amide:sc= -1.26 X(o=-1.3,f=-1.2) USER MOD Set 2.2: A 62 THR OG1 : rot 180:sc= -0.0773 USER MOD Set 3.1: A 18 CYS SG : rot 169:sc= -0.207 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -0.717 USER MOD Set 3.3: A 34 HIS : no HD1:sc= -1.64 K(o=-4.1,f=-8.6!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -1.56 K(o=-4.1,f=-3.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.637 X(o=-0.64,f=-0.72) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.8! C(o=-2.8!,f=-9.7!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -122:sc= 0.957 (180deg=-0.415) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -2.16 K(o=-2.2,f=-4.4!) USER MOD Single : A 51 SER OG : rot 2:sc= 0.484 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.00422 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl -173:sc= 0 (180deg=-0.0737) USER MOD Single : A 69 ASN : amide:sc= -0.167 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.311 4.366 3.612 1.00 0.00 N ATOM 194 CA TYR A 16 -16.293 4.922 2.729 1.00 0.00 C ATOM 195 C TYR A 16 -16.768 4.918 1.279 1.00 0.00 C ATOM 196 O TYR A 16 -16.701 3.897 0.595 1.00 0.00 O ATOM 197 CB TYR A 16 -14.991 4.129 2.853 1.00 0.00 C ATOM 198 CG TYR A 16 -14.538 3.928 4.281 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.089 2.928 5.072 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.557 4.739 4.839 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.679 2.742 6.378 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.139 4.559 6.144 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.703 3.560 6.909 1.00 0.00 C ATOM 204 OH TYR A 16 -13.290 3.377 8.209 1.00 0.00 O ATOM 0 HA TYR A 16 -16.112 5.954 3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.123 3.155 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.206 4.647 2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.851 2.284 4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.114 5.523 4.243 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.120 1.961 6.980 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.375 5.197 6.562 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.597 4.034 8.428 1.00 0.00 H new ATOM 214 N ALA A 17 -17.248 6.068 0.817 1.00 0.00 N ATOM 215 CA ALA A 17 -17.732 6.199 -0.552 1.00 0.00 C ATOM 216 C ALA A 17 -16.845 7.140 -1.360 1.00 0.00 C ATOM 217 O ALA A 17 -16.816 8.347 -1.114 1.00 0.00 O ATOM 218 CB ALA A 17 -19.171 6.692 -0.557 1.00 0.00 C ATOM 0 H ALA A 17 -17.312 6.922 1.371 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.695 5.216 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.520 6.785 -1.585 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.801 5.981 -0.023 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.224 7.664 -0.066 1.00 0.00 H new ATOM 224 N CYS A 18 -16.122 6.582 -2.325 1.00 0.00 N ATOM 225 CA CYS A 18 -15.233 7.371 -3.169 1.00 0.00 C ATOM 226 C CYS A 18 -15.931 8.634 -3.663 1.00 0.00 C ATOM 227 O CYS A 18 -17.105 8.604 -4.031 1.00 0.00 O ATOM 228 CB CYS A 18 -14.757 6.539 -4.361 1.00 0.00 C ATOM 229 SG CYS A 18 -13.197 7.122 -5.100 1.00 0.00 S ATOM 0 H CYS A 18 -16.134 5.585 -2.542 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.370 7.664 -2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.631 5.505 -4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.533 6.543 -5.126 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.753 6.230 -5.935 1.00 0.00 H new ATOM 234 N SER A 19 -15.200 9.744 -3.667 1.00 0.00 N ATOM 235 CA SER A 19 -15.749 11.020 -4.112 1.00 0.00 C ATOM 236 C SER A 19 -15.694 11.134 -5.632 1.00 0.00 C ATOM 237 O SER A 19 -16.658 11.559 -6.270 1.00 0.00 O ATOM 238 CB SER A 19 -14.983 12.180 -3.473 1.00 0.00 C ATOM 239 OG SER A 19 -15.268 12.279 -2.089 1.00 0.00 O ATOM 0 H SER A 19 -14.226 9.786 -3.367 1.00 0.00 H new ATOM 0 HA SER A 19 -16.792 11.068 -3.799 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.912 12.036 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.249 13.113 -3.970 1.00 0.00 H new ATOM 0 HG SER A 19 -14.765 13.027 -1.704 1.00 0.00 H new ATOM 245 N HIS A 20 -14.558 10.752 -6.207 1.00 0.00 N ATOM 246 CA HIS A 20 -14.376 10.811 -7.653 1.00 0.00 C ATOM 247 C HIS A 20 -15.449 9.997 -8.370 1.00 0.00 C ATOM 248 O HIS A 20 -16.023 10.445 -9.363 1.00 0.00 O ATOM 249 CB HIS A 20 -12.988 10.294 -8.035 1.00 0.00 C ATOM 250 CG HIS A 20 -11.919 11.341 -7.966 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.817 12.245 -6.931 1.00 0.00 N ATOM 252 CD2 HIS A 20 -10.901 11.623 -8.812 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.783 13.040 -7.143 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.210 12.683 -8.278 1.00 0.00 N ATOM 0 H HIS A 20 -13.750 10.399 -5.694 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.467 11.852 -7.963 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.721 9.470 -7.373 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.025 9.891 -9.047 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.674 11.110 -9.735 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.461 13.844 -6.498 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.388 13.123 -8.691 1.00 0.00 H new ATOM 262 N CYS A 21 -15.716 8.799 -7.860 1.00 0.00 N ATOM 263 CA CYS A 21 -16.719 7.922 -8.451 1.00 0.00 C ATOM 264 C CYS A 21 -17.789 7.552 -7.428 1.00 0.00 C ATOM 265 O CYS A 21 -17.739 7.988 -6.277 1.00 0.00 O ATOM 266 CB CYS A 21 -16.060 6.654 -8.997 1.00 0.00 C ATOM 267 SG CYS A 21 -15.354 5.571 -7.714 1.00 0.00 S ATOM 0 H CYS A 21 -15.251 8.414 -7.038 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.196 8.458 -9.272 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.798 6.090 -9.567 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.270 6.938 -9.692 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.550 6.260 -6.959 1.00 0.00 H new ATOM 272 N ASP A 22 -18.755 6.747 -7.855 1.00 0.00 N ATOM 273 CA ASP A 22 -19.836 6.317 -6.976 1.00 0.00 C ATOM 274 C ASP A 22 -19.575 4.912 -6.440 1.00 0.00 C ATOM 275 O ASP A 22 -20.436 4.036 -6.519 1.00 0.00 O ATOM 276 CB ASP A 22 -21.172 6.351 -7.721 1.00 0.00 C ATOM 277 CG ASP A 22 -21.867 7.693 -7.600 1.00 0.00 C ATOM 278 OD1 ASP A 22 -21.494 8.625 -8.344 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.786 7.811 -6.763 1.00 0.00 O ATOM 0 H ASP A 22 -18.812 6.379 -8.805 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.881 7.006 -6.133 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.004 6.126 -8.774 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.824 5.571 -7.328 1.00 0.00 H new ATOM 284 N LYS A 23 -18.381 4.705 -5.896 1.00 0.00 N ATOM 285 CA LYS A 23 -18.005 3.408 -5.346 1.00 0.00 C ATOM 286 C LYS A 23 -17.842 3.486 -3.831 1.00 0.00 C ATOM 287 O LYS A 23 -17.430 4.514 -3.292 1.00 0.00 O ATOM 288 CB LYS A 23 -16.704 2.918 -5.985 1.00 0.00 C ATOM 289 CG LYS A 23 -16.875 2.425 -7.412 1.00 0.00 C ATOM 290 CD LYS A 23 -17.197 0.941 -7.454 1.00 0.00 C ATOM 291 CE LYS A 23 -17.166 0.404 -8.877 1.00 0.00 C ATOM 292 NZ LYS A 23 -17.044 -1.080 -8.907 1.00 0.00 N ATOM 0 H LYS A 23 -17.656 5.419 -5.824 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.803 2.700 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.976 3.729 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.292 2.112 -5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.673 2.985 -7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.962 2.616 -7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.479 0.394 -6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -18.182 0.769 -7.020 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.075 0.704 -9.398 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.328 0.848 -9.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.026 -1.407 -9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.164 -1.366 -8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.856 -1.505 -8.416 1.00 0.00 H new ATOM 306 N THR A 24 -18.166 2.392 -3.149 1.00 0.00 N ATOM 307 CA THR A 24 -18.055 2.336 -1.697 1.00 0.00 C ATOM 308 C THR A 24 -17.180 1.168 -1.257 1.00 0.00 C ATOM 309 O THR A 24 -16.989 0.207 -2.002 1.00 0.00 O ATOM 310 CB THR A 24 -19.439 2.206 -1.032 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.057 0.976 -1.426 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.334 3.375 -1.413 1.00 0.00 C ATOM 0 H THR A 24 -18.508 1.533 -3.579 1.00 0.00 H new ATOM 0 HA THR A 24 -17.594 3.271 -1.379 1.00 0.00 H new ATOM 0 HB THR A 24 -19.301 2.213 0.049 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.935 0.899 -0.998 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.305 3.261 -0.932 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.874 4.307 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.465 3.395 -2.495 1.00 0.00 H new ATOM 320 N PHE A 25 -16.652 1.256 -0.041 1.00 0.00 N ATOM 321 CA PHE A 25 -15.797 0.205 0.499 1.00 0.00 C ATOM 322 C PHE A 25 -15.929 0.122 2.017 1.00 0.00 C ATOM 323 O PHE A 25 -16.175 1.126 2.685 1.00 0.00 O ATOM 324 CB PHE A 25 -14.337 0.459 0.116 1.00 0.00 C ATOM 325 CG PHE A 25 -14.153 0.840 -1.325 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.465 2.117 -1.763 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.668 -0.078 -2.242 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.297 2.472 -3.088 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.497 0.270 -3.568 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.813 1.546 -3.992 1.00 0.00 C ATOM 0 H PHE A 25 -16.801 2.044 0.589 1.00 0.00 H new ATOM 0 HA PHE A 25 -16.118 -0.745 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.937 1.252 0.747 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.754 -0.438 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.844 2.844 -1.060 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.421 -1.078 -1.916 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.543 3.471 -3.416 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -13.117 -0.455 -4.272 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.682 1.819 -5.029 1.00 0.00 H new ATOM 340 N ARG A 26 -15.764 -1.082 2.554 1.00 0.00 N ATOM 341 CA ARG A 26 -15.866 -1.298 3.992 1.00 0.00 C ATOM 342 C ARG A 26 -14.744 -0.575 4.732 1.00 0.00 C ATOM 343 O ARG A 26 -14.998 0.252 5.608 1.00 0.00 O ATOM 344 CB ARG A 26 -15.820 -2.794 4.310 1.00 0.00 C ATOM 345 CG ARG A 26 -14.598 -3.499 3.745 1.00 0.00 C ATOM 346 CD ARG A 26 -14.885 -4.963 3.454 1.00 0.00 C ATOM 347 NE ARG A 26 -14.878 -5.774 4.669 1.00 0.00 N ATOM 348 CZ ARG A 26 -15.971 -6.061 5.367 1.00 0.00 C ATOM 349 NH1 ARG A 26 -17.152 -5.605 4.973 1.00 0.00 N ATOM 350 NH2 ARG A 26 -15.884 -6.805 6.463 1.00 0.00 N ATOM 0 H ARG A 26 -15.559 -1.923 2.015 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.820 -0.892 4.328 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.838 -2.928 5.392 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -16.718 -3.269 3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.280 -3.000 2.829 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -13.773 -3.423 4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -15.855 -5.052 2.964 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -14.140 -5.347 2.757 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.985 -6.140 4.999 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -17.223 -5.032 4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -17.990 -5.827 5.511 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.977 -7.157 6.770 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -16.724 -7.025 6.998 1.00 0.00 H new ATOM 364 N GLN A 27 -13.505 -0.893 4.373 1.00 0.00 N ATOM 365 CA GLN A 27 -12.345 -0.275 5.004 1.00 0.00 C ATOM 366 C GLN A 27 -11.723 0.774 4.089 1.00 0.00 C ATOM 367 O GLN A 27 -11.636 0.583 2.875 1.00 0.00 O ATOM 368 CB GLN A 27 -11.305 -1.338 5.361 1.00 0.00 C ATOM 369 CG GLN A 27 -11.782 -2.327 6.413 1.00 0.00 C ATOM 370 CD GLN A 27 -10.789 -3.446 6.655 1.00 0.00 C ATOM 371 OE1 GLN A 27 -10.139 -3.500 7.699 1.00 0.00 O ATOM 372 NE2 GLN A 27 -10.666 -4.348 5.688 1.00 0.00 N ATOM 0 H GLN A 27 -13.278 -1.575 3.649 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.679 0.217 5.917 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.031 -1.884 4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.402 -0.845 5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.962 -1.798 7.349 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.735 -2.754 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.225 -4.265 4.839 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.013 -5.124 5.795 1.00 0.00 H new ATOM 381 N LYS A 28 -11.290 1.884 4.678 1.00 0.00 N ATOM 382 CA LYS A 28 -10.675 2.965 3.917 1.00 0.00 C ATOM 383 C LYS A 28 -9.588 2.428 2.990 1.00 0.00 C ATOM 384 O LYS A 28 -9.444 2.887 1.858 1.00 0.00 O ATOM 385 CB LYS A 28 -10.081 4.010 4.864 1.00 0.00 C ATOM 386 CG LYS A 28 -9.367 5.144 4.149 1.00 0.00 C ATOM 387 CD LYS A 28 -10.353 6.104 3.504 1.00 0.00 C ATOM 388 CE LYS A 28 -10.977 7.036 4.532 1.00 0.00 C ATOM 389 NZ LYS A 28 -11.916 8.006 3.904 1.00 0.00 N ATOM 0 H LYS A 28 -11.354 2.058 5.681 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.449 3.433 3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.879 4.425 5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.380 3.519 5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.741 5.686 4.858 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.704 4.735 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.844 6.692 2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.137 5.538 3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.509 6.448 5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.190 7.579 5.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.320 8.623 4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.403 8.585 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.682 7.489 3.427 1.00 0.00 H new ATOM 403 N GLN A 29 -8.829 1.453 3.479 1.00 0.00 N ATOM 404 CA GLN A 29 -7.757 0.853 2.693 1.00 0.00 C ATOM 405 C GLN A 29 -8.236 0.519 1.284 1.00 0.00 C ATOM 406 O GLN A 29 -7.600 0.890 0.296 1.00 0.00 O ATOM 407 CB GLN A 29 -7.237 -0.411 3.381 1.00 0.00 C ATOM 408 CG GLN A 29 -5.942 -0.938 2.785 1.00 0.00 C ATOM 409 CD GLN A 29 -6.167 -1.746 1.522 1.00 0.00 C ATOM 410 OE1 GLN A 29 -7.306 -1.982 1.117 1.00 0.00 O ATOM 411 NE2 GLN A 29 -5.080 -2.175 0.891 1.00 0.00 N ATOM 0 H GLN A 29 -8.936 1.062 4.415 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.946 1.578 2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.081 -0.201 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.999 -1.188 3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.281 -0.100 2.563 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.433 -1.558 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.155 -1.956 1.262 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.170 -2.723 0.035 1.00 0.00 H new ATOM 420 N LEU A 30 -9.361 -0.182 1.198 1.00 0.00 N ATOM 421 CA LEU A 30 -9.925 -0.567 -0.091 1.00 0.00 C ATOM 422 C LEU A 30 -10.183 0.659 -0.960 1.00 0.00 C ATOM 423 O LEU A 30 -9.758 0.716 -2.115 1.00 0.00 O ATOM 424 CB LEU A 30 -11.227 -1.345 0.112 1.00 0.00 C ATOM 425 CG LEU A 30 -11.075 -2.815 0.504 1.00 0.00 C ATOM 426 CD1 LEU A 30 -10.149 -3.534 -0.465 1.00 0.00 C ATOM 427 CD2 LEU A 30 -10.556 -2.936 1.929 1.00 0.00 C ATOM 0 H LEU A 30 -9.900 -0.495 2.005 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.203 -1.205 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.811 -0.842 0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.806 -1.293 -0.810 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.056 -3.287 0.454 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.053 -4.579 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.562 -3.478 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.167 -3.061 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.454 -3.989 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.585 -2.447 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -11.257 -2.458 2.613 1.00 0.00 H new ATOM 439 N LEU A 31 -10.880 1.641 -0.398 1.00 0.00 N ATOM 440 CA LEU A 31 -11.193 2.868 -1.121 1.00 0.00 C ATOM 441 C LEU A 31 -9.920 3.624 -1.487 1.00 0.00 C ATOM 442 O LEU A 31 -9.892 4.379 -2.460 1.00 0.00 O ATOM 443 CB LEU A 31 -12.105 3.761 -0.278 1.00 0.00 C ATOM 444 CG LEU A 31 -12.274 5.200 -0.767 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.683 5.221 -2.232 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.298 5.936 0.085 1.00 0.00 C ATOM 0 H LEU A 31 -11.239 1.611 0.556 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.710 2.597 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.090 3.297 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.714 3.788 0.739 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.316 5.711 -0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.799 6.253 -2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.915 4.732 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.629 4.693 -2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.405 6.958 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.259 5.426 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.964 5.952 1.122 1.00 0.00 H new ATOM 458 N ASP A 32 -8.868 3.414 -0.704 1.00 0.00 N ATOM 459 CA ASP A 32 -7.590 4.073 -0.948 1.00 0.00 C ATOM 460 C ASP A 32 -6.869 3.439 -2.133 1.00 0.00 C ATOM 461 O ASP A 32 -6.416 4.135 -3.041 1.00 0.00 O ATOM 462 CB ASP A 32 -6.708 4.001 0.300 1.00 0.00 C ATOM 463 CG ASP A 32 -5.648 5.084 0.324 1.00 0.00 C ATOM 464 OD1 ASP A 32 -6.018 6.276 0.296 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.448 4.740 0.369 1.00 0.00 O ATOM 0 H ASP A 32 -8.875 2.793 0.105 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.788 5.119 -1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.333 4.089 1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.226 3.024 0.345 1.00 0.00 H new ATOM 470 N MET A 33 -6.765 2.114 -2.116 1.00 0.00 N ATOM 471 CA MET A 33 -6.099 1.386 -3.190 1.00 0.00 C ATOM 472 C MET A 33 -6.922 1.437 -4.473 1.00 0.00 C ATOM 473 O MET A 33 -6.378 1.353 -5.575 1.00 0.00 O ATOM 474 CB MET A 33 -5.863 -0.069 -2.778 1.00 0.00 C ATOM 475 CG MET A 33 -7.136 -0.808 -2.401 1.00 0.00 C ATOM 476 SD MET A 33 -6.923 -2.598 -2.389 1.00 0.00 S ATOM 477 CE MET A 33 -7.785 -3.052 -3.892 1.00 0.00 C ATOM 0 H MET A 33 -7.133 1.523 -1.371 1.00 0.00 H new ATOM 0 HA MET A 33 -5.137 1.863 -3.378 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.376 -0.596 -3.599 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.176 -0.092 -1.932 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.464 -0.479 -1.415 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.926 -0.545 -3.104 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.741 -4.133 -4.024 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.826 -2.737 -3.824 1.00 0.00 H new ATOM 0 HE3 MET A 33 -7.313 -2.563 -4.744 1.00 0.00 H new ATOM 487 N HIS A 34 -8.235 1.574 -4.324 1.00 0.00 N ATOM 488 CA HIS A 34 -9.133 1.636 -5.471 1.00 0.00 C ATOM 489 C HIS A 34 -8.863 2.885 -6.306 1.00 0.00 C ATOM 490 O HIS A 34 -8.869 2.836 -7.536 1.00 0.00 O ATOM 491 CB HIS A 34 -10.590 1.624 -5.008 1.00 0.00 C ATOM 492 CG HIS A 34 -11.516 2.362 -5.924 1.00 0.00 C ATOM 493 ND1 HIS A 34 -12.216 1.749 -6.942 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.858 3.671 -5.971 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.946 2.648 -7.576 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.748 3.823 -7.006 1.00 0.00 N ATOM 0 H HIS A 34 -8.701 1.644 -3.420 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.950 0.758 -6.091 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.926 0.591 -4.920 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.650 2.064 -4.013 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.498 4.451 -5.316 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.595 2.455 -8.418 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -13.185 4.700 -7.288 1.00 0.00 H new ATOM 504 N PHE A 35 -8.626 4.003 -5.628 1.00 0.00 N ATOM 505 CA PHE A 35 -8.356 5.266 -6.306 1.00 0.00 C ATOM 506 C PHE A 35 -7.016 5.215 -7.036 1.00 0.00 C ATOM 507 O PHE A 35 -6.946 5.428 -8.246 1.00 0.00 O ATOM 508 CB PHE A 35 -8.359 6.420 -5.302 1.00 0.00 C ATOM 509 CG PHE A 35 -8.228 7.772 -5.943 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.036 8.162 -6.531 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.297 8.653 -5.957 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.913 9.406 -7.120 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.180 9.898 -6.545 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.987 10.275 -7.128 1.00 0.00 C ATOM 0 H PHE A 35 -8.615 4.060 -4.610 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.144 5.431 -7.040 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.284 6.388 -4.726 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.540 6.280 -4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.193 7.486 -6.529 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.233 8.363 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.978 9.699 -7.574 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.021 10.575 -6.548 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.893 11.247 -7.589 1.00 0.00 H new ATOM 524 N LYS A 36 -5.954 4.930 -6.290 1.00 0.00 N ATOM 525 CA LYS A 36 -4.615 4.850 -6.863 1.00 0.00 C ATOM 526 C LYS A 36 -4.517 3.696 -7.856 1.00 0.00 C ATOM 527 O LYS A 36 -3.511 3.546 -8.549 1.00 0.00 O ATOM 528 CB LYS A 36 -3.574 4.674 -5.756 1.00 0.00 C ATOM 529 CG LYS A 36 -3.153 5.980 -5.103 1.00 0.00 C ATOM 530 CD LYS A 36 -1.969 6.605 -5.821 1.00 0.00 C ATOM 531 CE LYS A 36 -2.421 7.554 -6.920 1.00 0.00 C ATOM 532 NZ LYS A 36 -1.334 8.486 -7.330 1.00 0.00 N ATOM 0 H LYS A 36 -5.994 4.750 -5.287 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.417 5.781 -7.394 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.977 4.009 -4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.693 4.185 -6.172 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.991 6.677 -5.107 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.893 5.799 -4.060 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.351 7.145 -5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.347 5.820 -6.250 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.751 6.978 -7.785 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.280 8.128 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.650 9.468 -7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.490 8.313 -6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.101 8.329 -8.331 1.00 0.00 H new ATOM 546 N ARG A 37 -5.568 2.886 -7.920 1.00 0.00 N ATOM 547 CA ARG A 37 -5.600 1.746 -8.829 1.00 0.00 C ATOM 548 C ARG A 37 -6.342 2.097 -10.115 1.00 0.00 C ATOM 549 O ARG A 37 -5.766 2.073 -11.203 1.00 0.00 O ATOM 550 CB ARG A 37 -6.266 0.546 -8.154 1.00 0.00 C ATOM 551 CG ARG A 37 -6.522 -0.618 -9.096 1.00 0.00 C ATOM 552 CD ARG A 37 -6.790 -1.905 -8.331 1.00 0.00 C ATOM 553 NE ARG A 37 -7.661 -2.812 -9.074 1.00 0.00 N ATOM 554 CZ ARG A 37 -7.273 -3.484 -10.153 1.00 0.00 C ATOM 555 NH1 ARG A 37 -6.036 -3.351 -10.612 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.123 -4.291 -10.774 1.00 0.00 N ATOM 0 H ARG A 37 -6.409 2.998 -7.353 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.572 1.487 -9.082 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.635 0.206 -7.333 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.213 0.865 -7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.375 -0.389 -9.736 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.661 -0.755 -9.750 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.844 -2.404 -8.118 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.248 -1.667 -7.371 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.619 -2.936 -8.747 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.380 -2.732 -10.137 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.741 -3.868 -11.440 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.075 -4.396 -10.424 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.825 -4.806 -11.602 1.00 0.00 H new ATOM 570 N TYR A 38 -7.624 2.420 -9.983 1.00 0.00 N ATOM 571 CA TYR A 38 -8.446 2.772 -11.134 1.00 0.00 C ATOM 572 C TYR A 38 -8.098 4.167 -11.646 1.00 0.00 C ATOM 573 O TYR A 38 -7.566 4.322 -12.746 1.00 0.00 O ATOM 574 CB TYR A 38 -9.929 2.708 -10.767 1.00 0.00 C ATOM 575 CG TYR A 38 -10.463 1.298 -10.651 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.990 0.434 -9.671 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.440 0.829 -11.521 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.474 -0.856 -9.561 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.931 -0.458 -11.417 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.445 -1.296 -10.436 1.00 0.00 C ATOM 581 OH TYR A 38 -11.931 -2.580 -10.331 1.00 0.00 O ATOM 0 H TYR A 38 -8.116 2.445 -9.090 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.243 2.052 -11.927 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -10.083 3.225 -9.820 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.505 3.245 -11.521 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.231 0.776 -8.983 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.822 1.482 -12.292 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.094 -1.515 -8.795 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.691 -0.806 -12.100 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.610 -2.730 -11.021 1.00 0.00 H new ATOM 591 N HIS A 39 -8.401 5.179 -10.840 1.00 0.00 N ATOM 592 CA HIS A 39 -8.119 6.562 -11.209 1.00 0.00 C ATOM 593 C HIS A 39 -6.641 6.746 -11.538 1.00 0.00 C ATOM 594 O HIS A 39 -6.244 7.761 -12.111 1.00 0.00 O ATOM 595 CB HIS A 39 -8.523 7.507 -10.077 1.00 0.00 C ATOM 596 CG HIS A 39 -9.984 7.457 -9.748 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.974 7.639 -10.690 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.619 7.244 -8.572 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.156 7.541 -10.108 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.968 7.301 -8.822 1.00 0.00 N ATOM 0 H HIS A 39 -8.842 5.068 -9.927 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.703 6.801 -12.097 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.949 7.258 -9.184 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.256 8.527 -10.353 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.152 7.063 -7.615 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.113 7.640 -10.599 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.705 7.178 -8.128 1.00 0.00 H new ATOM 608 N ASP A 40 -5.831 5.759 -11.172 1.00 0.00 N ATOM 609 CA ASP A 40 -4.397 5.812 -11.429 1.00 0.00 C ATOM 610 C ASP A 40 -3.852 4.425 -11.757 1.00 0.00 C ATOM 611 O ASP A 40 -3.851 3.518 -10.924 1.00 0.00 O ATOM 612 CB ASP A 40 -3.661 6.389 -10.219 1.00 0.00 C ATOM 613 CG ASP A 40 -2.380 7.102 -10.606 1.00 0.00 C ATOM 614 OD1 ASP A 40 -2.285 7.566 -11.761 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.473 7.196 -9.753 1.00 0.00 O ATOM 0 H ASP A 40 -6.143 4.912 -10.696 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.231 6.461 -12.289 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.317 7.085 -9.696 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.429 5.585 -9.521 1.00 0.00 H new ATOM 620 N PRO A 41 -3.378 4.254 -13.000 1.00 0.00 N ATOM 621 CA PRO A 41 -2.822 2.980 -13.467 1.00 0.00 C ATOM 622 C PRO A 41 -1.486 2.654 -12.808 1.00 0.00 C ATOM 623 O PRO A 41 -0.847 1.657 -13.140 1.00 0.00 O ATOM 624 CB PRO A 41 -2.636 3.204 -14.970 1.00 0.00 C ATOM 625 CG PRO A 41 -2.489 4.679 -15.118 1.00 0.00 C ATOM 626 CD PRO A 41 -3.348 5.290 -14.046 1.00 0.00 C ATOM 0 HA PRO A 41 -3.471 2.139 -13.224 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.756 2.679 -15.343 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.491 2.833 -15.534 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.448 4.981 -15.003 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.808 5.006 -16.108 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.924 6.223 -13.675 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.348 5.518 -14.414 1.00 0.00 H new ATOM 634 N ASN A 42 -1.071 3.501 -11.872 1.00 0.00 N ATOM 635 CA ASN A 42 0.189 3.303 -11.166 1.00 0.00 C ATOM 636 C ASN A 42 0.099 2.113 -10.215 1.00 0.00 C ATOM 637 O ASN A 42 0.809 1.120 -10.377 1.00 0.00 O ATOM 638 CB ASN A 42 0.566 4.565 -10.386 1.00 0.00 C ATOM 639 CG ASN A 42 0.958 5.711 -11.298 1.00 0.00 C ATOM 640 OD1 ASN A 42 0.292 6.746 -11.334 1.00 0.00 O ATOM 641 ND2 ASN A 42 2.045 5.532 -12.040 1.00 0.00 N ATOM 0 H ASN A 42 -1.589 4.331 -11.585 1.00 0.00 H new ATOM 0 HA ASN A 42 0.962 3.097 -11.906 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.276 4.870 -9.765 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.394 4.340 -9.713 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.358 6.269 -12.672 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.567 4.658 -11.978 1.00 0.00 H new ATOM 708 N ALA A 47 -1.190 -10.169 -7.994 1.00 0.00 N ATOM 709 CA ALA A 47 -2.079 -11.294 -8.255 1.00 0.00 C ATOM 710 C ALA A 47 -1.306 -12.490 -8.801 1.00 0.00 C ATOM 711 O ALA A 47 -0.903 -12.502 -9.965 1.00 0.00 O ATOM 712 CB ALA A 47 -3.178 -10.886 -9.225 1.00 0.00 C ATOM 0 HA ALA A 47 -2.535 -11.590 -7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.834 -11.737 -9.410 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.757 -10.068 -8.796 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.732 -10.561 -10.165 1.00 0.00 H new ATOM 718 N PHE A 48 -1.100 -13.493 -7.955 1.00 0.00 N ATOM 719 CA PHE A 48 -0.373 -14.693 -8.353 1.00 0.00 C ATOM 720 C PHE A 48 -1.156 -15.950 -7.986 1.00 0.00 C ATOM 721 O PHE A 48 -1.132 -16.397 -6.839 1.00 0.00 O ATOM 722 CB PHE A 48 1.005 -14.724 -7.689 1.00 0.00 C ATOM 723 CG PHE A 48 1.894 -13.584 -8.099 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.825 -12.365 -7.445 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.798 -13.734 -9.138 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.642 -11.315 -7.822 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.618 -12.687 -9.519 1.00 0.00 C ATOM 728 CZ PHE A 48 3.540 -11.477 -8.859 1.00 0.00 C ATOM 0 H PHE A 48 -1.426 -13.499 -6.989 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.246 -14.669 -9.435 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.878 -14.704 -6.607 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.497 -15.665 -7.935 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.126 -12.233 -6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.863 -14.679 -9.656 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.578 -10.369 -7.306 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.318 -12.816 -10.331 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.180 -10.658 -9.153 1.00 0.00 H new ATOM 738 N VAL A 49 -1.849 -16.516 -8.968 1.00 0.00 N ATOM 739 CA VAL A 49 -2.639 -17.722 -8.749 1.00 0.00 C ATOM 740 C VAL A 49 -1.854 -18.971 -9.136 1.00 0.00 C ATOM 741 O VAL A 49 -1.198 -19.008 -10.177 1.00 0.00 O ATOM 742 CB VAL A 49 -3.953 -17.686 -9.553 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.614 -19.056 -9.558 1.00 0.00 C ATOM 744 CG2 VAL A 49 -4.894 -16.633 -8.987 1.00 0.00 C ATOM 0 H VAL A 49 -1.880 -16.159 -9.923 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.873 -17.758 -7.685 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.721 -17.418 -10.584 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.540 -19.011 -10.131 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.941 -19.783 -10.013 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.835 -19.357 -8.534 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.817 -16.621 -9.566 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.121 -16.869 -7.947 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.419 -15.654 -9.041 1.00 0.00 H new ATOM 754 N CYS A 50 -1.926 -19.993 -8.290 1.00 0.00 N ATOM 755 CA CYS A 50 -1.222 -21.245 -8.542 1.00 0.00 C ATOM 756 C CYS A 50 -1.484 -21.740 -9.962 1.00 0.00 C ATOM 757 O CYS A 50 -2.281 -21.158 -10.696 1.00 0.00 O ATOM 758 CB CYS A 50 -1.654 -22.309 -7.531 1.00 0.00 C ATOM 759 SG CYS A 50 -0.394 -23.586 -7.211 1.00 0.00 S ATOM 0 H CYS A 50 -2.465 -19.979 -7.424 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.153 -21.061 -8.432 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.907 -21.820 -6.590 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.562 -22.792 -7.893 1.00 0.00 H new ATOM 0 HG CYS A 50 0.682 -23.026 -6.743 1.00 0.00 H new ATOM 764 N SER A 51 -0.806 -22.819 -10.340 1.00 0.00 N ATOM 765 CA SER A 51 -0.962 -23.391 -11.672 1.00 0.00 C ATOM 766 C SER A 51 -1.276 -24.882 -11.590 1.00 0.00 C ATOM 767 O SER A 51 -1.617 -25.513 -12.591 1.00 0.00 O ATOM 768 CB SER A 51 0.308 -23.170 -12.497 1.00 0.00 C ATOM 769 OG SER A 51 0.308 -23.981 -13.659 1.00 0.00 O ATOM 0 H SER A 51 -0.144 -23.314 -9.743 1.00 0.00 H new ATOM 0 HA SER A 51 -1.796 -22.888 -12.161 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.382 -22.121 -12.782 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.184 -23.398 -11.890 1.00 0.00 H new ATOM 0 HG SER A 51 -0.528 -24.491 -13.702 1.00 0.00 H new ATOM 775 N LYS A 52 -1.157 -25.440 -10.390 1.00 0.00 N ATOM 776 CA LYS A 52 -1.429 -26.856 -10.174 1.00 0.00 C ATOM 777 C LYS A 52 -2.866 -27.069 -9.709 1.00 0.00 C ATOM 778 O LYS A 52 -3.565 -27.954 -10.205 1.00 0.00 O ATOM 779 CB LYS A 52 -0.457 -27.431 -9.141 1.00 0.00 C ATOM 780 CG LYS A 52 1.004 -27.264 -9.522 1.00 0.00 C ATOM 781 CD LYS A 52 1.906 -28.136 -8.666 1.00 0.00 C ATOM 782 CE LYS A 52 2.112 -29.508 -9.290 1.00 0.00 C ATOM 783 NZ LYS A 52 3.417 -30.107 -8.897 1.00 0.00 N ATOM 0 H LYS A 52 -0.874 -24.933 -9.552 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.292 -27.376 -11.122 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.631 -26.945 -8.181 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.670 -28.491 -9.005 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.139 -27.521 -10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.293 -26.219 -9.410 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.871 -27.646 -8.536 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.470 -28.248 -7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.302 -30.171 -8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.064 -29.424 -10.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.519 -31.041 -9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.192 -29.488 -9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.454 -30.211 -7.863 1.00 0.00 H new ATOM 797 N CYS A 53 -3.302 -26.254 -8.755 1.00 0.00 N ATOM 798 CA CYS A 53 -4.656 -26.352 -8.224 1.00 0.00 C ATOM 799 C CYS A 53 -5.500 -25.158 -8.661 1.00 0.00 C ATOM 800 O CYS A 53 -6.626 -25.319 -9.131 1.00 0.00 O ATOM 801 CB CYS A 53 -4.622 -26.434 -6.697 1.00 0.00 C ATOM 802 SG CYS A 53 -3.899 -24.971 -5.889 1.00 0.00 S ATOM 0 H CYS A 53 -2.736 -25.517 -8.333 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.110 -27.260 -8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.638 -26.574 -6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.053 -27.316 -6.404 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.756 -24.691 -6.441 1.00 0.00 H new ATOM 807 N GLY A 54 -4.947 -23.960 -8.504 1.00 0.00 N ATOM 808 CA GLY A 54 -5.662 -22.756 -8.887 1.00 0.00 C ATOM 809 C GLY A 54 -6.030 -21.896 -7.695 1.00 0.00 C ATOM 810 O GLY A 54 -7.123 -21.332 -7.640 1.00 0.00 O ATOM 0 H GLY A 54 -4.016 -23.801 -8.118 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.047 -22.175 -9.574 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.569 -23.031 -9.426 1.00 0.00 H new ATOM 814 N LYS A 55 -5.116 -21.796 -6.735 1.00 0.00 N ATOM 815 CA LYS A 55 -5.349 -20.998 -5.537 1.00 0.00 C ATOM 816 C LYS A 55 -4.788 -19.590 -5.703 1.00 0.00 C ATOM 817 O LYS A 55 -3.842 -19.372 -6.460 1.00 0.00 O ATOM 818 CB LYS A 55 -4.713 -21.672 -4.319 1.00 0.00 C ATOM 819 CG LYS A 55 -5.467 -21.426 -3.024 1.00 0.00 C ATOM 820 CD LYS A 55 -4.917 -22.274 -1.889 1.00 0.00 C ATOM 821 CE LYS A 55 -5.618 -21.967 -0.574 1.00 0.00 C ATOM 822 NZ LYS A 55 -5.112 -20.711 0.044 1.00 0.00 N ATOM 0 H LYS A 55 -4.207 -22.258 -6.764 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.426 -20.925 -5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.655 -22.746 -4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.690 -21.312 -4.208 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.399 -20.371 -2.757 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.524 -21.651 -3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.039 -23.330 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.847 -22.093 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.691 -21.881 -0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.472 -22.797 0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.614 -20.537 0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.093 -20.802 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.274 -19.915 -0.605 1.00 0.00 H new ATOM 836 N THR A 56 -5.377 -18.635 -4.988 1.00 0.00 N ATOM 837 CA THR A 56 -4.935 -17.248 -5.056 1.00 0.00 C ATOM 838 C THR A 56 -3.926 -16.937 -3.957 1.00 0.00 C ATOM 839 O THR A 56 -4.125 -17.300 -2.797 1.00 0.00 O ATOM 840 CB THR A 56 -6.123 -16.274 -4.937 1.00 0.00 C ATOM 841 OG1 THR A 56 -6.945 -16.638 -3.823 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.955 -16.277 -6.210 1.00 0.00 C ATOM 0 H THR A 56 -6.161 -18.798 -4.356 1.00 0.00 H new ATOM 0 HA THR A 56 -4.461 -17.115 -6.028 1.00 0.00 H new ATOM 0 HB THR A 56 -5.727 -15.270 -4.783 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.697 -16.013 -3.753 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.788 -15.582 -6.102 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.334 -15.971 -7.052 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.341 -17.280 -6.390 1.00 0.00 H new ATOM 850 N PHE A 57 -2.843 -16.263 -4.328 1.00 0.00 N ATOM 851 CA PHE A 57 -1.801 -15.904 -3.373 1.00 0.00 C ATOM 852 C PHE A 57 -1.533 -14.402 -3.399 1.00 0.00 C ATOM 853 O PHE A 57 -1.903 -13.710 -4.349 1.00 0.00 O ATOM 854 CB PHE A 57 -0.512 -16.669 -3.679 1.00 0.00 C ATOM 855 CG PHE A 57 -0.605 -18.140 -3.390 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.191 -19.004 -4.301 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.106 -18.659 -2.206 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.277 -20.358 -4.038 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.189 -20.012 -1.937 1.00 0.00 C ATOM 860 CZ PHE A 57 -0.776 -20.863 -2.854 1.00 0.00 C ATOM 0 H PHE A 57 -2.664 -15.954 -5.283 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.148 -16.176 -2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.256 -16.529 -4.729 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.302 -16.242 -3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.585 -18.615 -5.228 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.353 -17.999 -1.485 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.735 -21.020 -4.757 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.205 -20.404 -1.011 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.843 -21.921 -2.645 1.00 0.00 H new ATOM 870 N THR A 58 -0.888 -13.904 -2.349 1.00 0.00 N ATOM 871 CA THR A 58 -0.571 -12.484 -2.250 1.00 0.00 C ATOM 872 C THR A 58 0.827 -12.194 -2.783 1.00 0.00 C ATOM 873 O THR A 58 1.057 -11.169 -3.425 1.00 0.00 O ATOM 874 CB THR A 58 -0.668 -11.988 -0.796 1.00 0.00 C ATOM 875 OG1 THR A 58 0.286 -12.676 0.021 1.00 0.00 O ATOM 876 CG2 THR A 58 -2.067 -12.204 -0.241 1.00 0.00 C ATOM 0 H THR A 58 -0.575 -14.463 -1.555 1.00 0.00 H new ATOM 0 HA THR A 58 -1.304 -11.953 -2.857 1.00 0.00 H new ATOM 0 HB THR A 58 -0.452 -10.920 -0.786 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.219 -12.354 0.944 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.110 -11.846 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.788 -11.655 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.308 -13.267 -0.265 1.00 0.00 H new ATOM 884 N ARG A 59 1.758 -13.104 -2.514 1.00 0.00 N ATOM 885 CA ARG A 59 3.135 -12.945 -2.966 1.00 0.00 C ATOM 886 C ARG A 59 3.498 -14.016 -3.990 1.00 0.00 C ATOM 887 O ARG A 59 2.910 -15.097 -4.007 1.00 0.00 O ATOM 888 CB ARG A 59 4.096 -13.014 -1.777 1.00 0.00 C ATOM 889 CG ARG A 59 3.964 -11.842 -0.818 1.00 0.00 C ATOM 890 CD ARG A 59 4.828 -12.035 0.418 1.00 0.00 C ATOM 891 NE ARG A 59 4.712 -10.913 1.347 1.00 0.00 N ATOM 892 CZ ARG A 59 5.489 -10.759 2.413 1.00 0.00 C ATOM 893 NH1 ARG A 59 6.435 -11.648 2.683 1.00 0.00 N ATOM 894 NH2 ARG A 59 5.322 -9.712 3.211 1.00 0.00 N ATOM 0 H ARG A 59 1.584 -13.959 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 59 3.225 -11.968 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.919 -13.941 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.119 -13.054 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.252 -10.921 -1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.921 -11.729 -0.521 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.537 -12.956 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.869 -12.151 0.118 1.00 0.00 H new ATOM 0 HE ARG A 59 3.995 -10.210 1.167 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.568 -12.453 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.030 -11.527 3.503 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.597 -9.025 3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.919 -9.594 4.030 1.00 0.00 H new ATOM 908 N ARG A 60 4.469 -13.706 -4.844 1.00 0.00 N ATOM 909 CA ARG A 60 4.909 -14.641 -5.872 1.00 0.00 C ATOM 910 C ARG A 60 5.642 -15.826 -5.252 1.00 0.00 C ATOM 911 O ARG A 60 5.214 -16.972 -5.384 1.00 0.00 O ATOM 912 CB ARG A 60 5.819 -13.934 -6.878 1.00 0.00 C ATOM 913 CG ARG A 60 5.804 -14.565 -8.261 1.00 0.00 C ATOM 914 CD ARG A 60 6.674 -15.812 -8.313 1.00 0.00 C ATOM 915 NE ARG A 60 7.063 -16.151 -9.680 1.00 0.00 N ATOM 916 CZ ARG A 60 8.100 -16.925 -9.978 1.00 0.00 C ATOM 917 NH1 ARG A 60 8.848 -17.439 -9.011 1.00 0.00 N ATOM 918 NH2 ARG A 60 8.391 -17.188 -11.245 1.00 0.00 N ATOM 0 H ARG A 60 4.965 -12.815 -4.844 1.00 0.00 H new ATOM 0 HA ARG A 60 4.026 -15.014 -6.391 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.514 -12.891 -6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.840 -13.938 -6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.781 -14.822 -8.534 1.00 0.00 H new ATOM 0 HG3 ARG A 60 6.158 -13.842 -8.996 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.568 -15.656 -7.710 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.134 -16.650 -7.871 1.00 0.00 H new ATOM 0 HE ARG A 60 6.508 -15.772 -10.447 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.627 -17.240 -8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.644 -18.033 -9.243 1.00 0.00 H new ATOM 0 HH21 ARG A 60 7.818 -16.796 -11.992 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.188 -17.783 -11.472 1.00 0.00 H new ATOM 932 N ASN A 61 6.750 -15.542 -4.575 1.00 0.00 N ATOM 933 CA ASN A 61 7.544 -16.584 -3.935 1.00 0.00 C ATOM 934 C ASN A 61 6.648 -17.572 -3.193 1.00 0.00 C ATOM 935 O ASN A 61 6.713 -18.780 -3.421 1.00 0.00 O ATOM 936 CB ASN A 61 8.552 -15.964 -2.965 1.00 0.00 C ATOM 937 CG ASN A 61 7.959 -14.816 -2.171 1.00 0.00 C ATOM 938 OD1 ASN A 61 7.445 -15.009 -1.070 1.00 0.00 O ATOM 939 ND2 ASN A 61 8.028 -13.613 -2.729 1.00 0.00 N ATOM 0 H ASN A 61 7.118 -14.598 -4.456 1.00 0.00 H new ATOM 0 HA ASN A 61 8.084 -17.124 -4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.910 -16.731 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN A 61 9.417 -15.607 -3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 61 7.646 -12.802 -2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.464 -13.500 -3.644 1.00 0.00 H new ATOM 946 N THR A 62 5.811 -17.049 -2.302 1.00 0.00 N ATOM 947 CA THR A 62 4.903 -17.883 -1.525 1.00 0.00 C ATOM 948 C THR A 62 4.168 -18.875 -2.419 1.00 0.00 C ATOM 949 O THR A 62 4.120 -20.070 -2.127 1.00 0.00 O ATOM 950 CB THR A 62 3.869 -17.030 -0.765 1.00 0.00 C ATOM 951 OG1 THR A 62 4.534 -16.010 -0.012 1.00 0.00 O ATOM 952 CG2 THR A 62 3.035 -17.896 0.168 1.00 0.00 C ATOM 0 H THR A 62 5.743 -16.051 -2.101 1.00 0.00 H new ATOM 0 HA THR A 62 5.512 -18.429 -0.805 1.00 0.00 H new ATOM 0 HB THR A 62 3.205 -16.567 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.870 -15.471 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.312 -17.272 0.694 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.507 -18.653 -0.413 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.688 -18.384 0.892 1.00 0.00 H new ATOM 960 N MET A 63 3.597 -18.373 -3.509 1.00 0.00 N ATOM 961 CA MET A 63 2.866 -19.218 -4.447 1.00 0.00 C ATOM 962 C MET A 63 3.797 -20.230 -5.106 1.00 0.00 C ATOM 963 O MET A 63 3.538 -21.433 -5.081 1.00 0.00 O ATOM 964 CB MET A 63 2.187 -18.360 -5.516 1.00 0.00 C ATOM 965 CG MET A 63 1.363 -19.165 -6.508 1.00 0.00 C ATOM 966 SD MET A 63 2.345 -19.781 -7.889 1.00 0.00 S ATOM 967 CE MET A 63 2.177 -18.430 -9.053 1.00 0.00 C ATOM 0 H MET A 63 3.626 -17.386 -3.765 1.00 0.00 H new ATOM 0 HA MET A 63 2.103 -19.762 -3.890 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.541 -17.630 -5.028 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.949 -17.800 -6.059 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.901 -20.007 -5.992 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.554 -18.543 -6.891 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.625 -18.713 -10.006 1.00 0.00 H new ATOM 0 HE2 MET A 63 1.120 -18.206 -9.201 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.683 -17.548 -8.662 1.00 0.00 H new ATOM 977 N ALA A 64 4.881 -19.736 -5.694 1.00 0.00 N ATOM 978 CA ALA A 64 5.851 -20.598 -6.358 1.00 0.00 C ATOM 979 C ALA A 64 6.235 -21.777 -5.470 1.00 0.00 C ATOM 980 O ALA A 64 6.174 -22.931 -5.894 1.00 0.00 O ATOM 981 CB ALA A 64 7.088 -19.801 -6.745 1.00 0.00 C ATOM 0 H ALA A 64 5.110 -18.742 -5.724 1.00 0.00 H new ATOM 0 HA ALA A 64 5.390 -20.993 -7.263 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.804 -20.457 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.805 -18.996 -7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.543 -19.378 -5.850 1.00 0.00 H new ATOM 987 N ARG A 65 6.632 -21.479 -4.237 1.00 0.00 N ATOM 988 CA ARG A 65 7.028 -22.514 -3.291 1.00 0.00 C ATOM 989 C ARG A 65 5.885 -23.495 -3.047 1.00 0.00 C ATOM 990 O ARG A 65 6.076 -24.710 -3.086 1.00 0.00 O ATOM 991 CB ARG A 65 7.466 -21.885 -1.967 1.00 0.00 C ATOM 992 CG ARG A 65 8.695 -20.999 -2.091 1.00 0.00 C ATOM 993 CD ARG A 65 9.211 -20.569 -0.726 1.00 0.00 C ATOM 994 NE ARG A 65 9.968 -21.629 -0.068 1.00 0.00 N ATOM 995 CZ ARG A 65 11.255 -21.866 -0.299 1.00 0.00 C ATOM 996 NH1 ARG A 65 11.924 -21.120 -1.167 1.00 0.00 N ATOM 997 NH2 ARG A 65 11.875 -22.850 0.340 1.00 0.00 N ATOM 0 H ARG A 65 6.688 -20.529 -3.870 1.00 0.00 H new ATOM 0 HA ARG A 65 7.867 -23.061 -3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.642 -21.295 -1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.671 -22.678 -1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.479 -21.535 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.451 -20.117 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.843 -19.688 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.370 -20.279 -0.096 1.00 0.00 H new ATOM 0 HE ARG A 65 9.483 -22.221 0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.451 -20.362 -1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.912 -21.304 -1.343 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.364 -23.425 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.863 -23.031 0.162 1.00 0.00 H new ATOM 1011 N HIS A 66 4.695 -22.957 -2.795 1.00 0.00 N ATOM 1012 CA HIS A 66 3.520 -23.785 -2.545 1.00 0.00 C ATOM 1013 C HIS A 66 3.388 -24.875 -3.604 1.00 0.00 C ATOM 1014 O HIS A 66 3.128 -26.034 -3.285 1.00 0.00 O ATOM 1015 CB HIS A 66 2.258 -22.922 -2.523 1.00 0.00 C ATOM 1016 CG HIS A 66 0.998 -23.698 -2.754 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.471 -24.570 -1.825 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.159 -23.728 -3.816 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.638 -25.104 -2.306 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.849 -24.610 -3.512 1.00 0.00 N ATOM 0 H HIS A 66 4.519 -21.953 -2.759 1.00 0.00 H new ATOM 0 HA HIS A 66 3.642 -24.262 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.191 -22.415 -1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.344 -22.148 -3.286 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.874 -24.771 -0.910 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.263 -23.164 -4.731 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.265 -25.822 -1.799 1.00 0.00 H new ATOM 1028 N ALA A 67 3.568 -24.494 -4.864 1.00 0.00 N ATOM 1029 CA ALA A 67 3.469 -25.439 -5.970 1.00 0.00 C ATOM 1030 C ALA A 67 4.271 -26.704 -5.683 1.00 0.00 C ATOM 1031 O ALA A 67 3.778 -27.817 -5.866 1.00 0.00 O ATOM 1032 CB ALA A 67 3.945 -24.791 -7.261 1.00 0.00 C ATOM 0 H ALA A 67 3.783 -23.537 -5.145 1.00 0.00 H new ATOM 0 HA ALA A 67 2.422 -25.721 -6.083 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.866 -25.508 -8.079 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.327 -23.920 -7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.984 -24.480 -7.151 1.00 0.00 H new ATOM 1038 N ASP A 68 5.508 -26.526 -5.234 1.00 0.00 N ATOM 1039 CA ASP A 68 6.378 -27.654 -4.921 1.00 0.00 C ATOM 1040 C ASP A 68 5.658 -28.666 -4.036 1.00 0.00 C ATOM 1041 O ASP A 68 5.716 -29.870 -4.280 1.00 0.00 O ATOM 1042 CB ASP A 68 7.652 -27.166 -4.229 1.00 0.00 C ATOM 1043 CG ASP A 68 8.572 -26.416 -5.172 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.529 -26.693 -6.388 1.00 0.00 O ATOM 1045 OD2 ASP A 68 9.337 -25.552 -4.693 1.00 0.00 O ATOM 0 H ASP A 68 5.931 -25.611 -5.078 1.00 0.00 H new ATOM 0 HA ASP A 68 6.648 -28.144 -5.856 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.383 -26.517 -3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.184 -28.020 -3.810 1.00 0.00 H new ATOM 1050 N ASN A 69 4.982 -28.168 -3.006 1.00 0.00 N ATOM 1051 CA ASN A 69 4.253 -29.030 -2.082 1.00 0.00 C ATOM 1052 C ASN A 69 2.788 -29.149 -2.491 1.00 0.00 C ATOM 1053 O ASN A 69 1.994 -29.805 -1.817 1.00 0.00 O ATOM 1054 CB ASN A 69 4.353 -28.484 -0.656 1.00 0.00 C ATOM 1055 CG ASN A 69 5.771 -28.524 -0.120 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.112 -29.376 0.700 1.00 0.00 O ATOM 1057 ND2 ASN A 69 6.604 -27.599 -0.583 1.00 0.00 N ATOM 0 H ASN A 69 4.924 -27.173 -2.790 1.00 0.00 H new ATOM 0 HA ASN A 69 4.704 -30.022 -2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.989 -27.457 -0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 69 3.703 -29.065 -0.001 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.571 -27.575 -0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 69 6.277 -26.912 -1.263 1.00 0.00 H new ATOM 1064 N CYS A 70 2.435 -28.509 -3.602 1.00 0.00 N ATOM 1065 CA CYS A 70 1.067 -28.542 -4.103 1.00 0.00 C ATOM 1066 C CYS A 70 0.788 -29.850 -4.839 1.00 0.00 C ATOM 1067 O CYS A 70 1.636 -30.350 -5.578 1.00 0.00 O ATOM 1068 CB CYS A 70 0.813 -27.356 -5.034 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.903 -27.234 -5.634 1.00 0.00 S ATOM 0 H CYS A 70 3.079 -27.961 -4.172 1.00 0.00 H new ATOM 0 HA CYS A 70 0.393 -28.475 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.069 -26.435 -4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.482 -27.431 -5.891 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.492 -26.225 -5.063 1.00 0.00 H new ATOM 1074 N ALA A 71 -0.405 -30.397 -4.631 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.796 -31.644 -5.276 1.00 0.00 C ATOM 1076 C ALA A 71 -2.067 -31.461 -6.099 1.00 0.00 C ATOM 1077 O ALA A 71 -2.974 -32.292 -6.050 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.990 -32.738 -4.237 1.00 0.00 C ATOM 0 H ALA A 71 -1.117 -29.996 -4.021 1.00 0.00 H new ATOM 0 HA ALA A 71 0.005 -31.941 -5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -1.282 -33.664 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.057 -32.895 -3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.770 -32.440 -3.537 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.127 -30.368 -6.853 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.292 -30.096 -7.674 1.00 0.00 C ATOM 1086 C GLY A 72 -4.493 -29.669 -6.854 1.00 0.00 C ATOM 1087 O GLY A 72 -4.398 -29.439 -5.648 1.00 0.00 O ATOM 0 H GLY A 72 -1.389 -29.666 -6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.051 -29.314 -8.394 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.546 -30.988 -8.246 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.656 -29.557 -7.514 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.902 -29.153 -6.857 1.00 0.00 C ATOM 1093 C PRO A 73 -7.431 -30.223 -5.908 1.00 0.00 C ATOM 1094 O PRO A 73 -8.229 -31.075 -6.301 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.869 -28.949 -8.026 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.338 -29.818 -9.113 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.843 -29.816 -8.951 1.00 0.00 C ATOM 0 HA PRO A 73 -6.767 -28.266 -6.238 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.885 -29.233 -7.753 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.902 -27.904 -8.335 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -7.738 -30.829 -9.035 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.625 -29.437 -10.093 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.405 -30.769 -9.248 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.374 -29.046 -9.563 1.00 0.00 H new