USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 465 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 45 CYS SG : rot 158:sc= -0.654 USER MOD Set 1.2: A 48 CYS SG : rot -43:sc= 0.164 USER MOD Set 1.3: A 50 ASN : amide:sc= -0.0854 K(o=-7.7,f=-8.4) USER MOD Set 1.4: A 66 CYS SG : rot -133:sc= 0.248 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -7.34! C(o=-7.7!,f=-8.1!) USER MOD Set 2.1: A 34 ASN : amide:sc= -2.12! X(o=-5!,f=-5) USER MOD Set 2.2: A 59 SER OG : rot -120:sc= -2.83! USER MOD Set 3.1: A 18 CYS SG : rot 100:sc= -0.0359 USER MOD Set 3.2: A 21 CYS SG : rot -50:sc= -1.39 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.32 K(o=-4.1,f=-6.1!) USER MOD Set 3.4: A 42 CYS SG : rot 169:sc= -1.36 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.294 USER MOD Single : A 22 GLN : amide:sc= -1.99 K(o=-2,f=-0.94) 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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -162:sc= -0.0217 (180deg=-0.323) USER MOD Single : A 35 GLN : amide:sc= -0.0175 K(o=-0.017,f=-0.73) USER MOD Single : A 36 GLN : amide:sc= -2.68! C(o=-2.7!,f=-3.9!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -54:sc= 0.82 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0216 X(o=-0.022,f=-0.33) USER MOD Single : A 51 LYS NZ :NH3+ -158:sc= -0.0672 (180deg=-0.677) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -46:sc= 1.1 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3! K(o=-3!,f=-1.6) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 138:sc= 0.732 (180deg=0.0424) USER MOD Single : A 71 ASN : amide:sc= -0.0313 K(o=-0.031,f=-1) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.110 -4.895 -13.706 1.00 0.00 N ATOM 201 CA GLU A 16 -12.943 -4.933 -12.833 1.00 0.00 C ATOM 202 C GLU A 16 -13.234 -4.239 -11.505 1.00 0.00 C ATOM 203 O GLU A 16 -14.330 -3.722 -11.288 1.00 0.00 O ATOM 204 CB GLU A 16 -11.745 -4.271 -13.516 1.00 0.00 C ATOM 205 CG GLU A 16 -11.243 -5.029 -14.733 1.00 0.00 C ATOM 206 CD GLU A 16 -11.295 -6.533 -14.546 1.00 0.00 C ATOM 207 OE1 GLU A 16 -12.411 -7.094 -14.567 1.00 0.00 O ATOM 208 OE2 GLU A 16 -10.222 -7.149 -14.380 1.00 0.00 O ATOM 0 HA GLU A 16 -12.705 -5.978 -12.633 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.022 -3.260 -13.817 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.932 -4.178 -12.796 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.843 -4.754 -15.601 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.217 -4.728 -14.946 1.00 0.00 H new ATOM 215 N THR A 17 -12.243 -4.232 -10.618 1.00 0.00 N ATOM 216 CA THR A 17 -12.391 -3.603 -9.312 1.00 0.00 C ATOM 217 C THR A 17 -11.041 -3.169 -8.754 1.00 0.00 C ATOM 218 O THR A 17 -10.015 -3.793 -9.027 1.00 0.00 O ATOM 219 CB THR A 17 -13.068 -4.553 -8.305 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.934 -5.461 -8.995 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.865 -3.769 -7.274 1.00 0.00 C ATOM 0 H THR A 17 -11.329 -4.655 -10.781 1.00 0.00 H new ATOM 0 HA THR A 17 -13.021 -2.725 -9.454 1.00 0.00 H new ATOM 0 HB THR A 17 -12.290 -5.115 -7.789 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.359 -6.062 -8.349 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.334 -4.460 -6.574 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.198 -3.099 -6.731 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.635 -3.184 -7.777 1.00 0.00 H new ATOM 229 N CYS A 18 -11.047 -2.095 -7.971 1.00 0.00 N ATOM 230 CA CYS A 18 -9.822 -1.577 -7.374 1.00 0.00 C ATOM 231 C CYS A 18 -9.254 -2.561 -6.355 1.00 0.00 C ATOM 232 O CYS A 18 -9.969 -3.041 -5.475 1.00 0.00 O ATOM 233 CB CYS A 18 -10.088 -0.228 -6.704 1.00 0.00 C ATOM 234 SG CYS A 18 -8.603 0.560 -6.001 1.00 0.00 S ATOM 0 H CYS A 18 -11.887 -1.567 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.089 -1.442 -8.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.533 0.447 -7.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.822 -0.367 -5.911 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.167 1.471 -6.819 1.00 0.00 H new ATOM 239 N VAL A 19 -7.965 -2.857 -6.482 1.00 0.00 N ATOM 240 CA VAL A 19 -7.300 -3.782 -5.572 1.00 0.00 C ATOM 241 C VAL A 19 -6.822 -3.067 -4.313 1.00 0.00 C ATOM 242 O VAL A 19 -5.990 -3.587 -3.571 1.00 0.00 O ATOM 243 CB VAL A 19 -6.098 -4.467 -6.247 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.557 -5.308 -7.429 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.072 -3.433 -6.686 1.00 0.00 C ATOM 0 H VAL A 19 -7.360 -2.470 -7.206 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.035 -4.540 -5.299 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.626 -5.129 -5.521 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.694 -5.784 -7.894 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.251 -6.074 -7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.055 -4.669 -8.158 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.229 -3.935 -7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.530 -2.744 -7.395 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.720 -2.878 -5.817 1.00 0.00 H new ATOM 255 N GLU A 20 -7.355 -1.872 -4.079 1.00 0.00 N ATOM 256 CA GLU A 20 -6.982 -1.085 -2.910 1.00 0.00 C ATOM 257 C GLU A 20 -8.191 -0.840 -2.011 1.00 0.00 C ATOM 258 O GLU A 20 -8.202 -1.234 -0.845 1.00 0.00 O ATOM 259 CB GLU A 20 -6.373 0.251 -3.339 1.00 0.00 C ATOM 260 CG GLU A 20 -5.144 0.104 -4.221 1.00 0.00 C ATOM 261 CD GLU A 20 -3.856 0.050 -3.422 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.779 -0.763 -2.477 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.926 0.819 -3.742 1.00 0.00 O ATOM 0 H GLU A 20 -8.046 -1.428 -4.683 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.239 -1.650 -2.346 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.127 0.829 -3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.105 0.821 -2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.236 -0.804 -4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.100 0.940 -4.919 1.00 0.00 H new ATOM 270 N CYS A 21 -9.207 -0.184 -2.562 1.00 0.00 N ATOM 271 CA CYS A 21 -10.421 0.116 -1.812 1.00 0.00 C ATOM 272 C CYS A 21 -11.527 -0.881 -2.146 1.00 0.00 C ATOM 273 O CYS A 21 -12.631 -0.801 -1.608 1.00 0.00 O ATOM 274 CB CYS A 21 -10.893 1.539 -2.114 1.00 0.00 C ATOM 275 SG CYS A 21 -11.283 1.837 -3.868 1.00 0.00 S ATOM 0 H CYS A 21 -9.214 0.150 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.192 0.034 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.779 1.751 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.120 2.241 -1.800 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.301 1.417 -4.608 1.00 0.00 H new ATOM 280 N GLN A 22 -11.222 -1.818 -3.038 1.00 0.00 N ATOM 281 CA GLN A 22 -12.191 -2.829 -3.445 1.00 0.00 C ATOM 282 C GLN A 22 -13.472 -2.180 -3.960 1.00 0.00 C ATOM 283 O GLN A 22 -14.574 -2.547 -3.552 1.00 0.00 O ATOM 284 CB GLN A 22 -12.512 -3.758 -2.273 1.00 0.00 C ATOM 285 CG GLN A 22 -11.355 -4.662 -1.879 1.00 0.00 C ATOM 286 CD GLN A 22 -10.228 -3.906 -1.202 1.00 0.00 C ATOM 287 OE1 GLN A 22 -10.318 -3.559 -0.024 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.159 -3.647 -1.945 1.00 0.00 N ATOM 0 H GLN A 22 -10.312 -1.898 -3.492 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.751 -3.413 -4.253 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.802 -3.156 -1.412 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.372 -4.375 -2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.719 -5.441 -1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.970 -5.161 -2.768 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.127 -3.954 -2.917 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.369 -3.141 -1.544 1.00 0.00 H new ATOM 297 N LYS A 23 -13.319 -1.214 -4.859 1.00 0.00 N ATOM 298 CA LYS A 23 -14.462 -0.514 -5.432 1.00 0.00 C ATOM 299 C LYS A 23 -14.464 -0.627 -6.953 1.00 0.00 C ATOM 300 O LYS A 23 -13.427 -0.473 -7.599 1.00 0.00 O ATOM 301 CB LYS A 23 -14.443 0.960 -5.020 1.00 0.00 C ATOM 302 CG LYS A 23 -14.792 1.188 -3.559 1.00 0.00 C ATOM 303 CD LYS A 23 -14.648 2.651 -3.173 1.00 0.00 C ATOM 304 CE LYS A 23 -14.856 2.856 -1.680 1.00 0.00 C ATOM 305 NZ LYS A 23 -14.696 4.284 -1.289 1.00 0.00 N ATOM 0 H LYS A 23 -12.414 -0.898 -5.207 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.370 -0.981 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.453 1.371 -5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.147 1.512 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.815 0.861 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.143 0.579 -2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.657 3.007 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.372 3.248 -3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.852 2.513 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.142 2.246 -1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.845 4.382 -0.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.737 4.605 -1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.394 4.864 -1.798 1.00 0.00 H new ATOM 319 N THR A 24 -15.636 -0.896 -7.521 1.00 0.00 N ATOM 320 CA THR A 24 -15.772 -1.030 -8.966 1.00 0.00 C ATOM 321 C THR A 24 -15.085 0.122 -9.691 1.00 0.00 C ATOM 322 O THR A 24 -15.590 1.244 -9.713 1.00 0.00 O ATOM 323 CB THR A 24 -17.252 -1.078 -9.388 1.00 0.00 C ATOM 324 OG1 THR A 24 -17.914 -2.165 -8.733 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.380 -1.234 -10.896 1.00 0.00 C ATOM 0 H THR A 24 -16.504 -1.025 -7.002 1.00 0.00 H new ATOM 0 HA THR A 24 -15.292 -1.968 -9.244 1.00 0.00 H new ATOM 0 HB THR A 24 -17.721 -0.139 -9.095 1.00 0.00 H new ATOM 0 HG1 THR A 24 -18.855 -2.187 -9.006 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.434 -1.266 -11.170 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.901 -0.389 -11.391 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.896 -2.159 -11.208 1.00 0.00 H new ATOM 333 N VAL A 25 -13.931 -0.164 -10.285 1.00 0.00 N ATOM 334 CA VAL A 25 -13.175 0.848 -11.014 1.00 0.00 C ATOM 335 C VAL A 25 -13.846 1.185 -12.341 1.00 0.00 C ATOM 336 O VAL A 25 -14.161 0.296 -13.133 1.00 0.00 O ATOM 337 CB VAL A 25 -11.731 0.385 -11.284 1.00 0.00 C ATOM 338 CG1 VAL A 25 -11.000 1.394 -12.155 1.00 0.00 C ATOM 339 CG2 VAL A 25 -10.990 0.162 -9.974 1.00 0.00 C ATOM 0 H VAL A 25 -13.499 -1.088 -10.276 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.151 1.738 -10.386 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.766 -0.563 -11.821 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.982 1.049 -12.335 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.521 1.498 -13.107 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.972 2.359 -11.649 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.971 -0.165 -10.183 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.963 1.093 -9.408 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.504 -0.602 -9.391 1.00 0.00 H new ATOM 349 N TYR A 26 -14.061 2.474 -12.579 1.00 0.00 N ATOM 350 CA TYR A 26 -14.696 2.929 -13.810 1.00 0.00 C ATOM 351 C TYR A 26 -13.673 3.058 -14.935 1.00 0.00 C ATOM 352 O TYR A 26 -12.469 3.167 -14.704 1.00 0.00 O ATOM 353 CB TYR A 26 -15.394 4.271 -13.583 1.00 0.00 C ATOM 354 CG TYR A 26 -16.793 4.139 -13.026 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.004 3.735 -11.713 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.904 4.417 -13.812 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.281 3.613 -11.200 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.184 4.299 -13.307 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.368 3.896 -12.000 1.00 0.00 C ATOM 360 OH TYR A 26 -20.641 3.776 -11.494 1.00 0.00 O ATOM 0 H TYR A 26 -13.805 3.223 -11.935 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.438 2.186 -14.102 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.795 4.872 -12.899 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.438 4.813 -14.528 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.155 3.513 -11.083 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.764 4.731 -14.836 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.427 3.298 -10.177 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -20.037 4.521 -13.932 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.292 4.013 -12.187 1.00 0.00 H new ATOM 370 N PRO A 27 -14.164 3.047 -16.183 1.00 0.00 N ATOM 371 CA PRO A 27 -13.312 3.164 -17.370 1.00 0.00 C ATOM 372 C PRO A 27 -12.707 4.556 -17.515 1.00 0.00 C ATOM 373 O PRO A 27 -12.033 4.851 -18.502 1.00 0.00 O ATOM 374 CB PRO A 27 -14.272 2.875 -18.526 1.00 0.00 C ATOM 375 CG PRO A 27 -15.618 3.240 -18.001 1.00 0.00 C ATOM 376 CD PRO A 27 -15.589 2.921 -16.532 1.00 0.00 C ATOM 0 HA PRO A 27 -12.459 2.487 -17.327 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -14.018 3.463 -19.408 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.233 1.826 -18.820 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.828 4.297 -18.167 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.401 2.676 -18.508 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.206 3.613 -15.958 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.965 1.918 -16.331 1.00 0.00 H new ATOM 384 N MET A 28 -12.951 5.408 -16.525 1.00 0.00 N ATOM 385 CA MET A 28 -12.428 6.770 -16.542 1.00 0.00 C ATOM 386 C MET A 28 -11.301 6.932 -15.528 1.00 0.00 C ATOM 387 O MET A 28 -10.458 7.819 -15.662 1.00 0.00 O ATOM 388 CB MET A 28 -13.546 7.772 -16.245 1.00 0.00 C ATOM 389 CG MET A 28 -14.220 7.549 -14.901 1.00 0.00 C ATOM 390 SD MET A 28 -15.351 8.883 -14.462 1.00 0.00 S ATOM 391 CE MET A 28 -14.193 10.195 -14.079 1.00 0.00 C ATOM 0 H MET A 28 -13.507 5.180 -15.701 1.00 0.00 H new ATOM 0 HA MET A 28 -12.028 6.967 -17.537 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.135 8.781 -16.273 1.00 0.00 H new ATOM 0 HB3 MET A 28 -14.296 7.711 -17.033 1.00 0.00 H new ATOM 0 HG2 MET A 28 -14.768 6.607 -14.925 1.00 0.00 H new ATOM 0 HG3 MET A 28 -13.458 7.455 -14.128 1.00 0.00 H new ATOM 0 HE1 MET A 28 -14.697 10.966 -13.496 1.00 0.00 H new ATOM 0 HE2 MET A 28 -13.361 9.789 -13.503 1.00 0.00 H new ATOM 0 HE3 MET A 28 -13.816 10.629 -15.005 1.00 0.00 H new ATOM 401 N GLU A 29 -11.293 6.071 -14.516 1.00 0.00 N ATOM 402 CA GLU A 29 -10.269 6.121 -13.479 1.00 0.00 C ATOM 403 C GLU A 29 -9.533 4.788 -13.376 1.00 0.00 C ATOM 404 O GLU A 29 -8.966 4.459 -12.334 1.00 0.00 O ATOM 405 CB GLU A 29 -10.895 6.476 -12.129 1.00 0.00 C ATOM 406 CG GLU A 29 -12.189 5.733 -11.844 1.00 0.00 C ATOM 407 CD GLU A 29 -13.017 6.397 -10.761 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.447 7.181 -9.974 1.00 0.00 O ATOM 409 OE2 GLU A 29 -14.236 6.132 -10.701 1.00 0.00 O ATOM 0 H GLU A 29 -11.984 5.331 -14.392 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.550 6.893 -13.752 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.179 6.258 -11.337 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.087 7.548 -12.098 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.777 5.671 -12.759 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.958 4.711 -11.544 1.00 0.00 H new ATOM 416 N ARG A 30 -9.547 4.026 -14.464 1.00 0.00 N ATOM 417 CA ARG A 30 -8.883 2.728 -14.497 1.00 0.00 C ATOM 418 C ARG A 30 -7.401 2.884 -14.827 1.00 0.00 C ATOM 419 O ARG A 30 -7.027 3.052 -15.988 1.00 0.00 O ATOM 420 CB ARG A 30 -9.552 1.815 -15.525 1.00 0.00 C ATOM 421 CG ARG A 30 -8.911 0.440 -15.627 1.00 0.00 C ATOM 422 CD ARG A 30 -9.453 -0.340 -16.814 1.00 0.00 C ATOM 423 NE ARG A 30 -8.917 -1.698 -16.867 1.00 0.00 N ATOM 424 CZ ARG A 30 -9.529 -2.706 -17.479 1.00 0.00 C ATOM 425 NH1 ARG A 30 -10.691 -2.510 -18.087 1.00 0.00 N ATOM 426 NH2 ARG A 30 -8.978 -3.913 -17.484 1.00 0.00 N ATOM 0 H ARG A 30 -10.011 4.285 -15.335 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.972 2.277 -13.509 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.604 1.698 -15.264 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.518 2.296 -16.503 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.831 0.547 -15.723 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.095 -0.118 -14.709 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.541 -0.382 -16.754 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.204 0.184 -17.737 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.024 -1.882 -16.409 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.117 -1.583 -18.086 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.158 -3.286 -18.556 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.084 -4.067 -17.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.448 -4.686 -17.954 1.00 0.00 H new ATOM 440 N LEU A 31 -6.562 2.827 -13.798 1.00 0.00 N ATOM 441 CA LEU A 31 -5.121 2.962 -13.978 1.00 0.00 C ATOM 442 C LEU A 31 -4.424 1.615 -13.817 1.00 0.00 C ATOM 443 O LEU A 31 -4.334 1.078 -12.712 1.00 0.00 O ATOM 444 CB LEU A 31 -4.554 3.966 -12.973 1.00 0.00 C ATOM 445 CG LEU A 31 -3.032 4.118 -12.962 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.641 5.544 -12.607 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.404 3.132 -11.988 1.00 0.00 C ATOM 0 H LEU A 31 -6.855 2.688 -12.831 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.938 3.326 -14.989 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.995 4.942 -13.176 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.877 3.672 -11.974 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.657 3.898 -13.962 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.555 5.633 -12.604 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.060 6.230 -13.343 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.028 5.792 -11.619 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.321 3.255 -11.994 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.785 3.319 -10.984 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.655 2.115 -12.287 1.00 0.00 H new ATOM 459 N LEU A 32 -3.930 1.074 -14.926 1.00 0.00 N ATOM 460 CA LEU A 32 -3.238 -0.210 -14.908 1.00 0.00 C ATOM 461 C LEU A 32 -1.885 -0.090 -14.214 1.00 0.00 C ATOM 462 O LEU A 32 -1.047 0.724 -14.602 1.00 0.00 O ATOM 463 CB LEU A 32 -3.048 -0.729 -16.335 1.00 0.00 C ATOM 464 CG LEU A 32 -3.048 -2.249 -16.501 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.939 -2.877 -15.672 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.401 -2.828 -16.112 1.00 0.00 C ATOM 0 H LEU A 32 -3.996 1.505 -15.848 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.851 -0.917 -14.349 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.840 -0.315 -16.959 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.104 -0.341 -16.719 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.864 -2.481 -17.550 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.955 -3.959 -15.803 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.975 -2.486 -15.998 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.091 -2.637 -14.620 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.383 -3.911 -16.236 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.615 -2.586 -15.071 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.176 -2.403 -16.750 1.00 0.00 H new ATOM 478 N ALA A 33 -1.678 -0.907 -13.187 1.00 0.00 N ATOM 479 CA ALA A 33 -0.425 -0.895 -12.442 1.00 0.00 C ATOM 480 C ALA A 33 -0.068 -2.293 -11.947 1.00 0.00 C ATOM 481 O ALA A 33 -0.747 -2.849 -11.086 1.00 0.00 O ATOM 482 CB ALA A 33 -0.516 0.074 -11.272 1.00 0.00 C ATOM 0 H ALA A 33 -2.362 -1.586 -12.852 1.00 0.00 H new ATOM 0 HA ALA A 33 0.366 -0.563 -13.114 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.426 0.073 -10.724 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.717 1.078 -11.646 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.323 -0.234 -10.607 1.00 0.00 H new ATOM 488 N ASN A 34 1.003 -2.855 -12.499 1.00 0.00 N ATOM 489 CA ASN A 34 1.450 -4.189 -12.114 1.00 0.00 C ATOM 490 C ASN A 34 0.439 -5.247 -12.546 1.00 0.00 C ATOM 491 O ASN A 34 0.173 -6.200 -11.814 1.00 0.00 O ATOM 492 CB ASN A 34 1.665 -4.260 -10.601 1.00 0.00 C ATOM 493 CG ASN A 34 2.693 -5.305 -10.212 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.161 -6.075 -11.052 1.00 0.00 O ATOM 495 ND2 ASN A 34 3.049 -5.337 -8.933 1.00 0.00 N ATOM 0 H ASN A 34 1.577 -2.408 -13.214 1.00 0.00 H new ATOM 0 HA ASN A 34 2.396 -4.388 -12.618 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.986 -3.284 -10.236 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.717 -4.487 -10.112 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.736 -6.019 -8.612 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.635 -4.680 -8.272 1.00 0.00 H new ATOM 502 N GLN A 35 -0.120 -5.071 -13.739 1.00 0.00 N ATOM 503 CA GLN A 35 -1.101 -6.011 -14.268 1.00 0.00 C ATOM 504 C GLN A 35 -2.323 -6.091 -13.360 1.00 0.00 C ATOM 505 O GLN A 35 -2.929 -7.152 -13.211 1.00 0.00 O ATOM 506 CB GLN A 35 -0.476 -7.398 -14.426 1.00 0.00 C ATOM 507 CG GLN A 35 0.751 -7.415 -15.322 1.00 0.00 C ATOM 508 CD GLN A 35 0.977 -8.763 -15.978 1.00 0.00 C ATOM 509 OE1 GLN A 35 0.452 -9.781 -15.527 1.00 0.00 O ATOM 510 NE2 GLN A 35 1.762 -8.776 -17.049 1.00 0.00 N ATOM 0 H GLN A 35 0.089 -4.287 -14.357 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.421 -5.651 -15.246 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.202 -7.778 -13.442 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.223 -8.079 -14.834 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.643 -6.653 -16.094 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.629 -7.150 -14.734 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.176 -7.908 -17.388 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.951 -9.654 -17.532 1.00 0.00 H new ATOM 519 N GLN A 36 -2.679 -4.962 -12.754 1.00 0.00 N ATOM 520 CA GLN A 36 -3.829 -4.906 -11.859 1.00 0.00 C ATOM 521 C GLN A 36 -4.532 -3.557 -11.961 1.00 0.00 C ATOM 522 O GLN A 36 -3.903 -2.536 -12.241 1.00 0.00 O ATOM 523 CB GLN A 36 -3.390 -5.158 -10.415 1.00 0.00 C ATOM 524 CG GLN A 36 -3.325 -6.632 -10.048 1.00 0.00 C ATOM 525 CD GLN A 36 -3.502 -6.872 -8.562 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.518 -7.414 -8.125 1.00 0.00 O ATOM 527 NE2 GLN A 36 -2.512 -6.467 -7.774 1.00 0.00 N ATOM 0 H GLN A 36 -2.188 -4.075 -12.867 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.530 -5.684 -12.159 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.409 -4.709 -10.259 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.082 -4.654 -9.740 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.098 -7.173 -10.594 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.366 -7.040 -10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.688 -6.022 -8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.576 -6.601 -6.765 1.00 0.00 H new ATOM 536 N VAL A 37 -5.842 -3.559 -11.731 1.00 0.00 N ATOM 537 CA VAL A 37 -6.631 -2.335 -11.796 1.00 0.00 C ATOM 538 C VAL A 37 -6.452 -1.497 -10.535 1.00 0.00 C ATOM 539 O VAL A 37 -6.762 -1.945 -9.431 1.00 0.00 O ATOM 540 CB VAL A 37 -8.128 -2.642 -11.987 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.944 -1.358 -11.963 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.354 -3.402 -13.285 1.00 0.00 C ATOM 0 H VAL A 37 -6.378 -4.395 -11.498 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.270 -1.772 -12.657 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.460 -3.271 -11.161 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.999 -1.595 -12.099 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.806 -0.857 -11.005 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.613 -0.701 -12.767 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.417 -3.611 -13.404 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.006 -2.800 -14.124 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.801 -4.341 -13.258 1.00 0.00 H new ATOM 552 N PHE A 38 -5.951 -0.279 -10.706 1.00 0.00 N ATOM 553 CA PHE A 38 -5.730 0.622 -9.581 1.00 0.00 C ATOM 554 C PHE A 38 -6.390 1.975 -9.830 1.00 0.00 C ATOM 555 O PHE A 38 -6.638 2.357 -10.975 1.00 0.00 O ATOM 556 CB PHE A 38 -4.231 0.810 -9.338 1.00 0.00 C ATOM 557 CG PHE A 38 -3.610 -0.297 -8.534 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.659 -0.277 -7.150 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.979 -1.357 -9.163 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.089 -1.294 -6.408 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.406 -2.377 -8.427 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.462 -2.346 -7.048 1.00 0.00 C ATOM 0 H PHE A 38 -5.690 0.107 -11.613 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.181 0.175 -8.695 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.721 0.880 -10.299 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.071 1.757 -8.822 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.148 0.543 -6.645 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.934 -1.387 -10.242 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.134 -1.267 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.915 -3.197 -8.930 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.017 -3.143 -6.470 1.00 0.00 H new ATOM 572 N HIS A 39 -6.673 2.697 -8.750 1.00 0.00 N ATOM 573 CA HIS A 39 -7.304 4.008 -8.850 1.00 0.00 C ATOM 574 C HIS A 39 -6.255 5.113 -8.918 1.00 0.00 C ATOM 575 O HIS A 39 -5.363 5.187 -8.072 1.00 0.00 O ATOM 576 CB HIS A 39 -8.233 4.242 -7.658 1.00 0.00 C ATOM 577 CG HIS A 39 -9.645 3.810 -7.905 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.481 3.362 -6.904 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.369 3.761 -9.048 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.657 3.054 -7.421 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.616 3.288 -8.720 1.00 0.00 N ATOM 0 H HIS A 39 -6.475 2.396 -7.796 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.890 4.032 -9.768 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.843 3.705 -6.793 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.225 5.302 -7.405 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.231 3.281 -5.919 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.029 4.042 -10.034 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.508 2.675 -6.874 1.00 0.00 H new ATOM 589 N ILE A 40 -6.367 5.968 -9.929 1.00 0.00 N ATOM 590 CA ILE A 40 -5.427 7.068 -10.105 1.00 0.00 C ATOM 591 C ILE A 40 -5.134 7.759 -8.778 1.00 0.00 C ATOM 592 O ILE A 40 -4.106 8.419 -8.624 1.00 0.00 O ATOM 593 CB ILE A 40 -5.963 8.110 -11.105 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.827 7.590 -12.538 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.223 9.429 -10.943 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.053 6.854 -13.033 1.00 0.00 C ATOM 0 H ILE A 40 -7.099 5.920 -10.638 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.506 6.637 -10.498 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.020 8.281 -10.898 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.624 8.430 -13.203 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.966 6.924 -12.594 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.613 10.155 -11.656 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.365 9.804 -9.929 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.160 9.275 -11.127 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.885 6.514 -14.055 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.245 5.994 -12.391 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.913 7.523 -13.010 1.00 0.00 H new ATOM 608 N SER A 41 -6.042 7.600 -7.821 1.00 0.00 N ATOM 609 CA SER A 41 -5.882 8.210 -6.506 1.00 0.00 C ATOM 610 C SER A 41 -5.294 7.212 -5.512 1.00 0.00 C ATOM 611 O SER A 41 -4.279 7.482 -4.870 1.00 0.00 O ATOM 612 CB SER A 41 -7.227 8.726 -5.992 1.00 0.00 C ATOM 613 OG SER A 41 -7.695 9.805 -6.783 1.00 0.00 O ATOM 0 H SER A 41 -6.896 7.054 -7.931 1.00 0.00 H new ATOM 0 HA SER A 41 -5.193 9.049 -6.604 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.959 7.918 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.125 9.048 -4.956 1.00 0.00 H new ATOM 0 HG SER A 41 -8.557 10.116 -6.435 1.00 0.00 H new ATOM 619 N CYS A 42 -5.940 6.057 -5.391 1.00 0.00 N ATOM 620 CA CYS A 42 -5.484 5.018 -4.476 1.00 0.00 C ATOM 621 C CYS A 42 -4.005 4.711 -4.696 1.00 0.00 C ATOM 622 O CYS A 42 -3.258 4.490 -3.742 1.00 0.00 O ATOM 623 CB CYS A 42 -6.313 3.746 -4.663 1.00 0.00 C ATOM 624 SG CYS A 42 -8.075 3.938 -4.242 1.00 0.00 S ATOM 0 H CYS A 42 -6.781 5.817 -5.916 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.614 5.382 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.232 3.421 -5.700 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.887 2.954 -4.047 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.735 2.895 -4.650 1.00 0.00 H new ATOM 629 N PHE A 43 -3.590 4.699 -5.958 1.00 0.00 N ATOM 630 CA PHE A 43 -2.201 4.419 -6.303 1.00 0.00 C ATOM 631 C PHE A 43 -1.249 5.241 -5.439 1.00 0.00 C ATOM 632 O PHE A 43 -0.960 6.398 -5.744 1.00 0.00 O ATOM 633 CB PHE A 43 -1.951 4.717 -7.783 1.00 0.00 C ATOM 634 CG PHE A 43 -0.883 3.857 -8.396 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.909 2.481 -8.238 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.146 4.425 -9.129 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.073 1.687 -8.800 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.130 3.636 -9.695 1.00 0.00 C ATOM 639 CZ PHE A 43 1.093 2.265 -9.531 1.00 0.00 C ATOM 0 H PHE A 43 -4.195 4.880 -6.759 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.012 3.362 -6.115 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.880 4.577 -8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.670 5.764 -7.892 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.705 2.024 -7.669 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.180 5.497 -9.260 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.043 0.616 -8.668 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.927 4.091 -10.265 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.860 1.646 -9.973 1.00 0.00 H new ATOM 649 N ARG A 44 -0.767 4.635 -4.359 1.00 0.00 N ATOM 650 CA ARG A 44 0.150 5.310 -3.449 1.00 0.00 C ATOM 651 C ARG A 44 1.065 4.305 -2.754 1.00 0.00 C ATOM 652 O ARG A 44 0.846 3.096 -2.828 1.00 0.00 O ATOM 653 CB ARG A 44 -0.630 6.111 -2.406 1.00 0.00 C ATOM 654 CG ARG A 44 -1.674 7.039 -3.006 1.00 0.00 C ATOM 655 CD ARG A 44 -2.601 7.599 -1.939 1.00 0.00 C ATOM 656 NE ARG A 44 -3.506 6.582 -1.411 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.668 6.861 -0.830 1.00 0.00 C ATOM 658 NH1 ARG A 44 -5.063 8.120 -0.703 1.00 0.00 N ATOM 659 NH2 ARG A 44 -5.436 5.880 -0.375 1.00 0.00 N ATOM 0 H ARG A 44 -0.996 3.677 -4.093 1.00 0.00 H new ATOM 0 HA ARG A 44 0.766 5.992 -4.035 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.121 5.419 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.071 6.700 -1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.178 7.859 -3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.259 6.498 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.007 8.014 -1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.183 8.419 -2.359 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.231 5.603 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.475 8.877 -1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.955 8.332 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.135 4.910 -0.471 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.328 6.095 0.071 1.00 0.00 H new ATOM 673 N CYS A 45 2.091 4.814 -2.080 1.00 0.00 N ATOM 674 CA CYS A 45 3.040 3.963 -1.373 1.00 0.00 C ATOM 675 C CYS A 45 2.419 3.399 -0.098 1.00 0.00 C ATOM 676 O CYS A 45 1.675 4.088 0.599 1.00 0.00 O ATOM 677 CB CYS A 45 4.307 4.750 -1.032 1.00 0.00 C ATOM 678 SG CYS A 45 5.454 3.869 0.076 1.00 0.00 S ATOM 0 H CYS A 45 2.286 5.813 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 45 3.302 3.131 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.829 4.996 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.022 5.693 -0.566 1.00 0.00 H new ATOM 0 HG CYS A 45 6.649 4.363 -0.055 1.00 0.00 H new ATOM 683 N SER A 46 2.732 2.142 0.200 1.00 0.00 N ATOM 684 CA SER A 46 2.203 1.484 1.388 1.00 0.00 C ATOM 685 C SER A 46 3.018 1.856 2.623 1.00 0.00 C ATOM 686 O SER A 46 3.042 1.120 3.610 1.00 0.00 O ATOM 687 CB SER A 46 2.205 -0.034 1.200 1.00 0.00 C ATOM 688 OG SER A 46 1.693 -0.691 2.347 1.00 0.00 O ATOM 0 H SER A 46 3.349 1.559 -0.365 1.00 0.00 H new ATOM 0 HA SER A 46 1.178 1.823 1.535 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.605 -0.296 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.220 -0.378 1.003 1.00 0.00 H new ATOM 0 HG SER A 46 2.186 -0.396 3.141 1.00 0.00 H new ATOM 694 N TYR A 47 3.685 3.003 2.561 1.00 0.00 N ATOM 695 CA TYR A 47 4.504 3.473 3.672 1.00 0.00 C ATOM 696 C TYR A 47 4.191 4.930 4.001 1.00 0.00 C ATOM 697 O TYR A 47 3.797 5.255 5.121 1.00 0.00 O ATOM 698 CB TYR A 47 5.989 3.321 3.339 1.00 0.00 C ATOM 699 CG TYR A 47 6.896 3.456 4.541 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.898 4.616 5.307 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.752 2.426 4.910 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.725 4.745 6.405 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.582 2.546 6.008 1.00 0.00 C ATOM 704 CZ TYR A 47 8.565 3.707 6.752 1.00 0.00 C ATOM 705 OH TYR A 47 9.391 3.830 7.846 1.00 0.00 O ATOM 0 H TYR A 47 3.675 3.625 1.753 1.00 0.00 H new ATOM 0 HA TYR A 47 4.271 2.864 4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.152 2.346 2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.266 4.072 2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.241 5.430 5.039 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.769 1.516 4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.714 5.653 6.989 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.240 1.735 6.282 1.00 0.00 H new ATOM 0 HH TYR A 47 9.917 3.010 7.953 1.00 0.00 H new ATOM 715 N CYS A 48 4.370 5.803 3.015 1.00 0.00 N ATOM 716 CA CYS A 48 4.108 7.226 3.197 1.00 0.00 C ATOM 717 C CYS A 48 2.705 7.586 2.716 1.00 0.00 C ATOM 718 O CYS A 48 2.084 8.519 3.224 1.00 0.00 O ATOM 719 CB CYS A 48 5.147 8.057 2.443 1.00 0.00 C ATOM 720 SG CYS A 48 5.514 7.446 0.766 1.00 0.00 S ATOM 0 H CYS A 48 4.695 5.550 2.082 1.00 0.00 H new ATOM 0 HA CYS A 48 4.177 7.450 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.793 9.086 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.071 8.076 3.021 1.00 0.00 H new ATOM 0 HG CYS A 48 5.625 6.151 0.791 1.00 0.00 H new ATOM 725 N ASN A 49 2.213 6.840 1.733 1.00 0.00 N ATOM 726 CA ASN A 49 0.884 7.080 1.183 1.00 0.00 C ATOM 727 C ASN A 49 0.881 8.315 0.287 1.00 0.00 C ATOM 728 O ASN A 49 0.038 9.199 0.433 1.00 0.00 O ATOM 729 CB ASN A 49 -0.135 7.253 2.312 1.00 0.00 C ATOM 730 CG ASN A 49 -1.539 6.868 1.888 1.00 0.00 C ATOM 731 OD1 ASN A 49 -1.752 5.811 1.293 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.505 7.726 2.193 1.00 0.00 N ATOM 0 H ASN A 49 2.715 6.064 1.301 1.00 0.00 H new ATOM 0 HA ASN A 49 0.606 6.215 0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.164 6.643 3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.131 8.291 2.646 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.470 7.521 1.933 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.282 8.590 2.687 1.00 0.00 H new ATOM 739 N ASN A 50 1.831 8.368 -0.641 1.00 0.00 N ATOM 740 CA ASN A 50 1.939 9.494 -1.561 1.00 0.00 C ATOM 741 C ASN A 50 1.536 9.083 -2.974 1.00 0.00 C ATOM 742 O ASN A 50 1.864 7.988 -3.431 1.00 0.00 O ATOM 743 CB ASN A 50 3.368 10.042 -1.565 1.00 0.00 C ATOM 744 CG ASN A 50 3.675 10.864 -0.329 1.00 0.00 C ATOM 745 OD1 ASN A 50 2.914 11.759 0.040 1.00 0.00 O ATOM 746 ND2 ASN A 50 4.796 10.565 0.317 1.00 0.00 N ATOM 0 H ASN A 50 2.537 7.644 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 50 1.259 10.275 -1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.072 9.213 -1.631 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.516 10.657 -2.453 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.056 11.085 1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.397 9.815 -0.025 1.00 0.00 H new ATOM 753 N LYS A 51 0.823 9.969 -3.661 1.00 0.00 N ATOM 754 CA LYS A 51 0.376 9.701 -5.023 1.00 0.00 C ATOM 755 C LYS A 51 1.556 9.356 -5.925 1.00 0.00 C ATOM 756 O LYS A 51 2.565 10.063 -5.943 1.00 0.00 O ATOM 757 CB LYS A 51 -0.372 10.912 -5.584 1.00 0.00 C ATOM 758 CG LYS A 51 -1.861 10.898 -5.289 1.00 0.00 C ATOM 759 CD LYS A 51 -2.656 11.569 -6.397 1.00 0.00 C ATOM 760 CE LYS A 51 -3.036 10.580 -7.488 1.00 0.00 C ATOM 761 NZ LYS A 51 -1.999 10.504 -8.554 1.00 0.00 N ATOM 0 H LYS A 51 0.542 10.879 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.299 8.846 -4.995 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.063 11.821 -5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.224 10.951 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.199 9.869 -5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.050 11.408 -4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.558 12.016 -5.979 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.069 12.380 -6.828 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.179 9.592 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.989 10.874 -7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.426 10.136 -9.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.612 11.453 -8.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.234 9.869 -8.249 1.00 0.00 H new ATOM 775 N LEU A 52 1.424 8.267 -6.674 1.00 0.00 N ATOM 776 CA LEU A 52 2.480 7.829 -7.581 1.00 0.00 C ATOM 777 C LEU A 52 1.981 7.797 -9.022 1.00 0.00 C ATOM 778 O LEU A 52 0.820 8.102 -9.295 1.00 0.00 O ATOM 779 CB LEU A 52 2.987 6.444 -7.174 1.00 0.00 C ATOM 780 CG LEU A 52 3.555 6.326 -5.760 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.413 4.902 -5.244 1.00 0.00 C ATOM 782 CD2 LEU A 52 5.013 6.762 -5.733 1.00 0.00 C ATOM 0 H LEU A 52 0.596 7.671 -6.671 1.00 0.00 H new ATOM 0 HA LEU A 52 3.301 8.543 -7.516 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.166 5.735 -7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.759 6.140 -7.881 1.00 0.00 H new ATOM 0 HG LEU A 52 2.987 6.986 -5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.823 4.838 -4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.359 4.625 -5.225 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.955 4.221 -5.900 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.401 6.671 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.595 6.128 -6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.089 7.799 -6.059 1.00 0.00 H new ATOM 794 N SER A 53 2.867 7.425 -9.941 1.00 0.00 N ATOM 795 CA SER A 53 2.517 7.355 -11.355 1.00 0.00 C ATOM 796 C SER A 53 3.291 6.239 -12.051 1.00 0.00 C ATOM 797 O SER A 53 4.329 5.790 -11.564 1.00 0.00 O ATOM 798 CB SER A 53 2.803 8.693 -12.040 1.00 0.00 C ATOM 799 OG SER A 53 1.980 9.720 -11.515 1.00 0.00 O ATOM 0 H SER A 53 3.832 7.168 -9.732 1.00 0.00 H new ATOM 0 HA SER A 53 1.452 7.137 -11.430 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.852 8.958 -11.904 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.634 8.600 -13.113 1.00 0.00 H new ATOM 0 HG SER A 53 2.183 10.565 -11.968 1.00 0.00 H new ATOM 805 N LEU A 54 2.778 5.796 -13.194 1.00 0.00 N ATOM 806 CA LEU A 54 3.420 4.733 -13.959 1.00 0.00 C ATOM 807 C LEU A 54 4.849 5.115 -14.330 1.00 0.00 C ATOM 808 O LEU A 54 5.107 5.599 -15.431 1.00 0.00 O ATOM 809 CB LEU A 54 2.615 4.432 -15.225 1.00 0.00 C ATOM 810 CG LEU A 54 1.126 4.149 -15.023 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.426 3.993 -16.363 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.931 2.905 -14.169 1.00 0.00 C ATOM 0 H LEU A 54 1.920 6.156 -13.611 1.00 0.00 H new ATOM 0 HA LEU A 54 3.453 3.840 -13.335 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.714 5.279 -15.904 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.064 3.571 -15.721 1.00 0.00 H new ATOM 0 HG LEU A 54 0.682 4.997 -14.501 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.633 3.792 -16.199 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.536 4.911 -16.940 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.872 3.164 -16.912 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.135 2.719 -14.036 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.390 2.049 -14.663 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.398 3.055 -13.196 1.00 0.00 H new ATOM 824 N GLY A 55 5.776 4.891 -13.402 1.00 0.00 N ATOM 825 CA GLY A 55 7.168 5.215 -13.652 1.00 0.00 C ATOM 826 C GLY A 55 7.952 5.425 -12.372 1.00 0.00 C ATOM 827 O GLY A 55 9.148 5.137 -12.312 1.00 0.00 O ATOM 0 H GLY A 55 5.587 4.491 -12.483 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.627 4.412 -14.228 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.224 6.117 -14.261 1.00 0.00 H new ATOM 831 N THR A 56 7.279 5.931 -11.343 1.00 0.00 N ATOM 832 CA THR A 56 7.921 6.182 -10.059 1.00 0.00 C ATOM 833 C THR A 56 7.346 5.282 -8.971 1.00 0.00 C ATOM 834 O THR A 56 7.537 5.531 -7.780 1.00 0.00 O ATOM 835 CB THR A 56 7.762 7.653 -9.629 1.00 0.00 C ATOM 836 OG1 THR A 56 8.492 7.892 -8.421 1.00 0.00 O ATOM 837 CG2 THR A 56 6.295 8.000 -9.419 1.00 0.00 C ATOM 0 H THR A 56 6.289 6.175 -11.374 1.00 0.00 H new ATOM 0 HA THR A 56 8.981 5.961 -10.187 1.00 0.00 H new ATOM 0 HB THR A 56 8.158 8.286 -10.423 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.317 7.168 -7.784 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.208 9.043 -9.116 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.748 7.845 -10.349 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.877 7.360 -8.642 1.00 0.00 H new ATOM 845 N TYR A 57 6.642 4.236 -9.387 1.00 0.00 N ATOM 846 CA TYR A 57 6.037 3.299 -8.448 1.00 0.00 C ATOM 847 C TYR A 57 6.743 1.947 -8.496 1.00 0.00 C ATOM 848 O TYR A 57 7.094 1.455 -9.568 1.00 0.00 O ATOM 849 CB TYR A 57 4.550 3.121 -8.758 1.00 0.00 C ATOM 850 CG TYR A 57 4.266 2.017 -9.750 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.128 0.699 -9.332 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.136 2.291 -11.106 1.00 0.00 C ATOM 853 CE1 TYR A 57 3.869 -0.313 -10.236 1.00 0.00 C ATOM 854 CE2 TYR A 57 3.876 1.285 -12.017 1.00 0.00 C ATOM 855 CZ TYR A 57 3.743 -0.015 -11.577 1.00 0.00 C ATOM 856 OH TYR A 57 3.485 -1.020 -12.480 1.00 0.00 O ATOM 0 H TYR A 57 6.476 4.015 -10.369 1.00 0.00 H new ATOM 0 HA TYR A 57 6.145 3.710 -7.444 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.017 2.911 -7.831 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.154 4.059 -9.148 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.225 0.462 -8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.240 3.308 -11.454 1.00 0.00 H new ATOM 0 HE1 TYR A 57 3.766 -1.332 -9.895 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.778 1.516 -13.067 1.00 0.00 H new ATOM 0 HH TYR A 57 3.425 -0.642 -13.382 1.00 0.00 H new ATOM 866 N ALA A 58 6.947 1.352 -7.325 1.00 0.00 N ATOM 867 CA ALA A 58 7.608 0.056 -7.233 1.00 0.00 C ATOM 868 C ALA A 58 6.843 -0.886 -6.309 1.00 0.00 C ATOM 869 O ALA A 58 6.908 -0.759 -5.086 1.00 0.00 O ATOM 870 CB ALA A 58 9.040 0.227 -6.747 1.00 0.00 C ATOM 0 H ALA A 58 6.664 1.746 -6.428 1.00 0.00 H new ATOM 0 HA ALA A 58 7.624 -0.387 -8.229 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.521 -0.749 -6.683 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.589 0.857 -7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.037 0.695 -5.763 1.00 0.00 H new ATOM 876 N SER A 59 6.118 -1.829 -6.901 1.00 0.00 N ATOM 877 CA SER A 59 5.337 -2.789 -6.130 1.00 0.00 C ATOM 878 C SER A 59 6.191 -3.988 -5.730 1.00 0.00 C ATOM 879 O SER A 59 7.125 -4.365 -6.440 1.00 0.00 O ATOM 880 CB SER A 59 4.126 -3.259 -6.939 1.00 0.00 C ATOM 881 OG SER A 59 3.040 -3.585 -6.088 1.00 0.00 O ATOM 0 H SER A 59 6.055 -1.949 -7.912 1.00 0.00 H new ATOM 0 HA SER A 59 4.990 -2.293 -5.223 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.824 -2.477 -7.636 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.399 -4.129 -7.536 1.00 0.00 H new ATOM 0 HG SER A 59 2.795 -4.525 -6.215 1.00 0.00 H new ATOM 887 N LEU A 60 5.866 -4.584 -4.588 1.00 0.00 N ATOM 888 CA LEU A 60 6.602 -5.741 -4.091 1.00 0.00 C ATOM 889 C LEU A 60 5.648 -6.826 -3.603 1.00 0.00 C ATOM 890 O LEU A 60 5.276 -6.858 -2.430 1.00 0.00 O ATOM 891 CB LEU A 60 7.541 -5.324 -2.957 1.00 0.00 C ATOM 892 CG LEU A 60 8.410 -6.433 -2.363 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.450 -6.894 -3.373 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.081 -5.957 -1.083 1.00 0.00 C ATOM 0 H LEU A 60 5.097 -4.285 -3.988 1.00 0.00 H new ATOM 0 HA LEU A 60 7.192 -6.146 -4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.196 -4.535 -3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.941 -4.892 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 60 7.769 -7.280 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.059 -7.683 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.949 -7.275 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.088 -6.054 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 60 9.695 -6.759 -0.674 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.710 -5.094 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.319 -5.677 -0.355 1.00 0.00 H new ATOM 906 N HIS A 61 5.256 -7.714 -4.511 1.00 0.00 N ATOM 907 CA HIS A 61 4.347 -8.803 -4.173 1.00 0.00 C ATOM 908 C HIS A 61 2.918 -8.289 -4.016 1.00 0.00 C ATOM 909 O HIS A 61 2.105 -8.891 -3.316 1.00 0.00 O ATOM 910 CB HIS A 61 4.798 -9.491 -2.884 1.00 0.00 C ATOM 911 CG HIS A 61 6.267 -9.779 -2.842 1.00 0.00 C ATOM 912 ND1 HIS A 61 6.864 -10.497 -1.827 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.260 -9.445 -3.699 1.00 0.00 C ATOM 914 CE1 HIS A 61 8.161 -10.589 -2.061 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.427 -9.959 -3.191 1.00 0.00 N ATOM 0 H HIS A 61 5.554 -7.701 -5.486 1.00 0.00 H new ATOM 0 HA HIS A 61 4.367 -9.526 -4.988 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.535 -8.861 -2.034 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.249 -10.426 -2.770 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.154 -8.879 -4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 61 8.882 -11.094 -1.435 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.349 -9.869 -3.617 1.00 0.00 H new ATOM 924 N GLY A 62 2.621 -7.172 -4.672 1.00 0.00 N ATOM 925 CA GLY A 62 1.291 -6.596 -4.592 1.00 0.00 C ATOM 926 C GLY A 62 1.275 -5.279 -3.842 1.00 0.00 C ATOM 927 O GLY A 62 0.411 -4.433 -4.077 1.00 0.00 O ATOM 0 H GLY A 62 3.277 -6.655 -5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 62 0.904 -6.442 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.622 -7.301 -4.098 1.00 0.00 H new ATOM 931 N ARG A 63 2.230 -5.104 -2.934 1.00 0.00 N ATOM 932 CA ARG A 63 2.320 -3.882 -2.145 1.00 0.00 C ATOM 933 C ARG A 63 3.082 -2.799 -2.903 1.00 0.00 C ATOM 934 O ARG A 63 4.223 -3.006 -3.319 1.00 0.00 O ATOM 935 CB ARG A 63 3.007 -4.162 -0.807 1.00 0.00 C ATOM 936 CG ARG A 63 2.049 -4.599 0.289 1.00 0.00 C ATOM 937 CD ARG A 63 1.546 -3.412 1.096 1.00 0.00 C ATOM 938 NE ARG A 63 0.844 -3.829 2.306 1.00 0.00 N ATOM 939 CZ ARG A 63 -0.347 -4.420 2.298 1.00 0.00 C ATOM 940 NH1 ARG A 63 -0.963 -4.660 1.149 1.00 0.00 N ATOM 941 NH2 ARG A 63 -0.922 -4.771 3.440 1.00 0.00 N ATOM 0 H ARG A 63 2.952 -5.794 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 63 1.307 -3.526 -1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.760 -4.937 -0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.532 -3.263 -0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.203 -5.124 -0.154 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.550 -5.305 0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.388 -2.775 1.367 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.878 -2.811 0.479 1.00 0.00 H new ATOM 0 HE ARG A 63 1.291 -3.658 3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.523 -4.391 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.877 -5.114 1.145 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.451 -4.588 4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.836 -5.224 3.433 1.00 0.00 H new ATOM 955 N ILE A 64 2.445 -1.647 -3.080 1.00 0.00 N ATOM 956 CA ILE A 64 3.063 -0.533 -3.788 1.00 0.00 C ATOM 957 C ILE A 64 3.992 0.254 -2.870 1.00 0.00 C ATOM 958 O ILE A 64 3.682 0.475 -1.699 1.00 0.00 O ATOM 959 CB ILE A 64 2.005 0.422 -4.370 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.825 -0.372 -4.934 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.620 1.303 -5.446 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.189 -1.232 -6.124 1.00 0.00 C ATOM 0 H ILE A 64 1.501 -1.460 -2.743 1.00 0.00 H new ATOM 0 HA ILE A 64 3.642 -0.962 -4.606 1.00 0.00 H new ATOM 0 HB ILE A 64 1.638 1.064 -3.569 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.416 -1.007 -4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.037 0.322 -5.225 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.859 1.972 -5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.430 1.891 -5.015 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.012 0.678 -6.248 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.304 -1.766 -6.471 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.570 -0.600 -6.927 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.955 -1.950 -5.833 1.00 0.00 H new ATOM 974 N TYR A 65 5.130 0.675 -3.409 1.00 0.00 N ATOM 975 CA TYR A 65 6.105 1.438 -2.638 1.00 0.00 C ATOM 976 C TYR A 65 6.776 2.499 -3.505 1.00 0.00 C ATOM 977 O TYR A 65 6.969 2.306 -4.706 1.00 0.00 O ATOM 978 CB TYR A 65 7.162 0.504 -2.046 1.00 0.00 C ATOM 979 CG TYR A 65 6.693 -0.238 -0.815 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.739 0.359 0.439 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.205 -1.536 -0.905 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.313 -0.315 1.567 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.775 -2.217 0.217 1.00 0.00 C ATOM 984 CZ TYR A 65 5.831 -1.602 1.451 1.00 0.00 C ATOM 985 OH TYR A 65 5.405 -2.278 2.572 1.00 0.00 O ATOM 0 H TYR A 65 5.401 0.501 -4.377 1.00 0.00 H new ATOM 0 HA TYR A 65 5.577 1.939 -1.827 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.461 -0.220 -2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.048 1.086 -1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.114 1.367 0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.161 -2.021 -1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.357 0.163 2.534 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.397 -3.225 0.129 1.00 0.00 H new ATOM 0 HH TYR A 65 5.095 -3.172 2.317 1.00 0.00 H new ATOM 995 N CYS A 66 7.131 3.621 -2.887 1.00 0.00 N ATOM 996 CA CYS A 66 7.781 4.714 -3.600 1.00 0.00 C ATOM 997 C CYS A 66 9.278 4.457 -3.740 1.00 0.00 C ATOM 998 O CYS A 66 9.936 4.019 -2.797 1.00 0.00 O ATOM 999 CB CYS A 66 7.545 6.038 -2.870 1.00 0.00 C ATOM 1000 SG CYS A 66 8.274 6.107 -1.202 1.00 0.00 S ATOM 0 H CYS A 66 6.979 3.797 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 66 7.346 4.774 -4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.958 6.850 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.472 6.212 -2.793 1.00 0.00 H new ATOM 0 HG CYS A 66 7.397 6.575 -0.364 1.00 0.00 H new ATOM 1005 N LYS A 67 9.812 4.734 -4.925 1.00 0.00 N ATOM 1006 CA LYS A 67 11.231 4.536 -5.191 1.00 0.00 C ATOM 1007 C LYS A 67 12.055 4.734 -3.923 1.00 0.00 C ATOM 1008 O LYS A 67 12.831 3.869 -3.516 1.00 0.00 O ATOM 1009 CB LYS A 67 11.708 5.503 -6.278 1.00 0.00 C ATOM 1010 CG LYS A 67 11.860 4.856 -7.643 1.00 0.00 C ATOM 1011 CD LYS A 67 10.582 4.966 -8.458 1.00 0.00 C ATOM 1012 CE LYS A 67 10.509 3.890 -9.530 1.00 0.00 C ATOM 1013 NZ LYS A 67 11.377 4.211 -10.697 1.00 0.00 N ATOM 0 H LYS A 67 9.282 5.097 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 67 11.370 3.512 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.001 6.329 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.665 5.929 -5.979 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.679 5.332 -8.183 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.126 3.806 -7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.719 4.881 -7.797 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.531 5.950 -8.925 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.811 2.933 -9.105 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.477 3.779 -9.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.871 3.351 -11.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.792 4.576 -11.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.076 4.931 -10.422 1.00 0.00 H new ATOM 1027 N PRO A 68 11.884 5.899 -3.281 1.00 0.00 N ATOM 1028 CA PRO A 68 12.602 6.237 -2.048 1.00 0.00 C ATOM 1029 C PRO A 68 12.553 5.110 -1.022 1.00 0.00 C ATOM 1030 O PRO A 68 13.576 4.502 -0.704 1.00 0.00 O ATOM 1031 CB PRO A 68 11.854 7.467 -1.527 1.00 0.00 C ATOM 1032 CG PRO A 68 11.253 8.086 -2.741 1.00 0.00 C ATOM 1033 CD PRO A 68 10.976 6.977 -3.709 1.00 0.00 C ATOM 0 HA PRO A 68 13.663 6.411 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.088 7.188 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.530 8.158 -1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.334 8.616 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.933 8.817 -3.177 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.934 6.661 -3.668 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.176 7.284 -4.736 1.00 0.00 H new ATOM 1041 N HIS A 69 11.359 4.836 -0.507 1.00 0.00 N ATOM 1042 CA HIS A 69 11.177 3.780 0.483 1.00 0.00 C ATOM 1043 C HIS A 69 11.606 2.428 -0.079 1.00 0.00 C ATOM 1044 O HIS A 69 12.257 1.638 0.605 1.00 0.00 O ATOM 1045 CB HIS A 69 9.717 3.719 0.933 1.00 0.00 C ATOM 1046 CG HIS A 69 9.392 4.671 2.043 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.158 5.270 2.184 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.148 5.126 3.069 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.169 6.053 3.247 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.366 5.983 3.803 1.00 0.00 N ATOM 0 H HIS A 69 10.503 5.330 -0.759 1.00 0.00 H new ATOM 0 HA HIS A 69 11.805 4.011 1.344 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.073 3.935 0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.487 2.704 1.257 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.176 4.864 3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.341 6.649 3.602 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.661 6.484 4.641 1.00 0.00 H new ATOM 1058 N PHE A 70 11.235 2.168 -1.329 1.00 0.00 N ATOM 1059 CA PHE A 70 11.579 0.911 -1.982 1.00 0.00 C ATOM 1060 C PHE A 70 13.087 0.675 -1.948 1.00 0.00 C ATOM 1061 O PHE A 70 13.569 -0.229 -1.267 1.00 0.00 O ATOM 1062 CB PHE A 70 11.085 0.913 -3.430 1.00 0.00 C ATOM 1063 CG PHE A 70 11.571 -0.262 -4.231 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.820 -0.240 -4.829 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.777 -1.387 -4.386 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.270 -1.319 -5.566 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.223 -2.469 -5.121 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.470 -2.435 -5.713 1.00 0.00 C ATOM 0 H PHE A 70 10.696 2.811 -1.909 1.00 0.00 H new ATOM 0 HA PHE A 70 11.090 0.102 -1.439 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.995 0.919 -3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.411 1.833 -3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.450 0.630 -4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.800 -1.419 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.246 -1.289 -6.027 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.596 -3.341 -5.232 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.819 -3.279 -6.290 1.00 0.00 H new ATOM 1078 N ASN A 71 13.825 1.496 -2.689 1.00 0.00 N ATOM 1079 CA ASN A 71 15.277 1.376 -2.745 1.00 0.00 C ATOM 1080 C ASN A 71 15.876 1.356 -1.342 1.00 0.00 C ATOM 1081 O ASN A 71 17.021 0.947 -1.152 1.00 0.00 O ATOM 1082 CB ASN A 71 15.874 2.533 -3.550 1.00 0.00 C ATOM 1083 CG ASN A 71 15.524 2.453 -5.023 1.00 0.00 C ATOM 1084 OD1 ASN A 71 15.483 1.369 -5.605 1.00 0.00 O ATOM 1085 ND2 ASN A 71 15.269 3.605 -5.633 1.00 0.00 N ATOM 0 H ASN A 71 13.441 2.251 -3.258 1.00 0.00 H new ATOM 0 HA ASN A 71 15.520 0.435 -3.238 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.513 3.478 -3.144 1.00 0.00 H new ATOM 0 HB3 ASN A 71 16.958 2.530 -3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 71 15.027 3.615 -6.624 1.00 0.00 H new ATOM 0 HD22 ASN A 71 15.315 4.480 -5.111 1.00 0.00 H new ATOM 1092 N GLN A 72 15.093 1.799 -0.364 1.00 0.00 N ATOM 1093 CA GLN A 72 15.546 1.832 1.022 1.00 0.00 C ATOM 1094 C GLN A 72 15.334 0.480 1.696 1.00 0.00 C ATOM 1095 O GLN A 72 16.291 -0.240 1.981 1.00 0.00 O ATOM 1096 CB GLN A 72 14.806 2.924 1.797 1.00 0.00 C ATOM 1097 CG GLN A 72 15.099 2.915 3.289 1.00 0.00 C ATOM 1098 CD GLN A 72 14.895 4.273 3.931 1.00 0.00 C ATOM 1099 OE1 GLN A 72 15.851 5.015 4.158 1.00 0.00 O ATOM 1100 NE2 GLN A 72 13.644 4.606 4.228 1.00 0.00 N ATOM 0 H GLN A 72 14.142 2.140 -0.505 1.00 0.00 H new ATOM 0 HA GLN A 72 16.613 2.055 1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.078 3.897 1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.733 2.803 1.645 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.453 2.185 3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 72 16.127 2.591 3.452 1.00 0.00 H new ATOM 0 HE21 GLN A 72 12.882 3.960 4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 72 13.446 5.508 4.662 1.00 0.00 H new ATOM 1109 N LEU A 73 14.074 0.143 1.949 1.00 0.00 N ATOM 1110 CA LEU A 73 13.735 -1.123 2.590 1.00 0.00 C ATOM 1111 C LEU A 73 14.198 -2.304 1.743 1.00 0.00 C ATOM 1112 O LEU A 73 14.504 -3.375 2.267 1.00 0.00 O ATOM 1113 CB LEU A 73 12.226 -1.210 2.826 1.00 0.00 C ATOM 1114 CG LEU A 73 11.574 0.020 3.458 1.00 0.00 C ATOM 1115 CD1 LEU A 73 10.079 0.035 3.177 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.837 0.053 4.957 1.00 0.00 C ATOM 0 H LEU A 73 13.271 0.728 1.720 1.00 0.00 H new ATOM 0 HA LEU A 73 14.250 -1.165 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.739 -1.404 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.027 -2.071 3.465 1.00 0.00 H new ATOM 0 HG LEU A 73 12.016 0.911 3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.632 0.917 3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.911 0.060 2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.621 -0.862 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 73 11.365 0.935 5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 73 11.423 -0.843 5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.911 0.091 5.137 1.00 0.00 H new ATOM 1128 N PHE A 74 14.249 -2.100 0.431 1.00 0.00 N ATOM 1129 CA PHE A 74 14.676 -3.148 -0.489 1.00 0.00 C ATOM 1130 C PHE A 74 16.198 -3.207 -0.577 1.00 0.00 C ATOM 1131 O PHE A 74 16.816 -4.200 -0.188 1.00 0.00 O ATOM 1132 CB PHE A 74 14.084 -2.907 -1.879 1.00 0.00 C ATOM 1133 CG PHE A 74 12.585 -3.006 -1.918 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.809 -2.329 -0.991 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.953 -3.778 -2.879 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.430 -2.417 -1.024 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.575 -3.870 -2.917 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.812 -3.190 -1.988 1.00 0.00 C ATOM 0 H PHE A 74 14.000 -1.219 -0.019 1.00 0.00 H new ATOM 0 HA PHE A 74 14.314 -4.102 -0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.384 -1.918 -2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.506 -3.631 -2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.287 -1.725 -0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.544 -4.314 -3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.836 -1.882 -0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.095 -4.473 -3.673 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.735 -3.262 -2.015 1.00 0.00 H new