USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 362 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 34 CYS SG : rot -141:sc= -1.13 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.781 USER MOD Set 1.3: A 60 CYS SG : rot -42:sc= -5.79! USER MOD Set 1.4: A 63 CYS SG : rot 84:sc= 0.792! USER MOD Set 2.1: A 19 CYS SG : rot 165:sc= 0.884 USER MOD Set 2.2: A 21 CYS SG : rot -87:sc= 1.18 USER MOD Set 2.3: A 23 THR OG1 : rot 87:sc= 0.572 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.487 X(o=0.75,f=0.75) USER MOD Set 2.5: A 45 CYS SG : rot -160:sc= -1.4 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 165:sc=-0.00797 (180deg=-0.13) USER MOD Single : A 31 MET CE :methyl -128:sc= -0.192 (180deg=-1.35) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.316 F(o=-1.1,f=-0.32) USER MOD Single : A 43 THR OG1 : rot 180:sc=-0.00817 USER MOD Single : A 49 ASN :FLIP amide:sc= -3.37! C(o=-6.6!,f=-3.4!) USER MOD Single : A 50 ASN : amide:sc= -0.961! C(o=-0.96!,f=-1!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -167:sc=-0.00143 (180deg=-0.0775) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.784 11.916 6.995 1.00 0.00 N ATOM 218 CA VAL A 17 4.889 10.979 6.828 1.00 0.00 C ATOM 219 C VAL A 17 5.196 10.254 8.134 1.00 0.00 C ATOM 220 O VAL A 17 5.837 10.808 9.027 1.00 0.00 O ATOM 221 CB VAL A 17 6.162 11.695 6.339 1.00 0.00 C ATOM 222 CG1 VAL A 17 7.265 10.687 6.054 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.861 12.532 5.105 1.00 0.00 C ATOM 0 HA VAL A 17 4.579 10.253 6.077 1.00 0.00 H new ATOM 0 HB VAL A 17 6.508 12.363 7.127 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.157 11.211 5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.498 10.135 6.965 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.932 9.992 5.283 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.771 13.031 4.773 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.490 11.886 4.309 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.106 13.279 5.348 1.00 0.00 H new ATOM 233 N ASP A 18 4.735 9.013 8.237 1.00 0.00 N ATOM 234 CA ASP A 18 4.962 8.210 9.433 1.00 0.00 C ATOM 235 C ASP A 18 5.327 6.775 9.063 1.00 0.00 C ATOM 236 O ASP A 18 4.489 6.016 8.575 1.00 0.00 O ATOM 237 CB ASP A 18 3.718 8.220 10.323 1.00 0.00 C ATOM 238 CG ASP A 18 4.041 7.917 11.773 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.214 8.087 12.168 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.121 7.511 12.513 1.00 0.00 O ATOM 0 H ASP A 18 4.202 8.541 7.507 1.00 0.00 H new ATOM 0 HA ASP A 18 5.796 8.648 9.982 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.236 9.195 10.257 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.003 7.485 9.952 1.00 0.00 H new ATOM 245 N CYS A 19 6.583 6.411 9.298 1.00 0.00 N ATOM 246 CA CYS A 19 7.060 5.068 8.990 1.00 0.00 C ATOM 247 C CYS A 19 7.540 4.358 10.252 1.00 0.00 C ATOM 248 O CYS A 19 7.722 4.981 11.298 1.00 0.00 O ATOM 249 CB CYS A 19 8.194 5.131 7.964 1.00 0.00 C ATOM 250 SG CYS A 19 8.557 3.539 7.158 1.00 0.00 S ATOM 0 H CYS A 19 7.289 7.027 9.701 1.00 0.00 H new ATOM 0 HA CYS A 19 6.229 4.501 8.570 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.937 5.863 7.199 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.097 5.490 8.458 1.00 0.00 H new ATOM 0 HG CYS A 19 9.296 3.743 6.108 1.00 0.00 H new ATOM 255 N LYS A 20 7.743 3.049 10.146 1.00 0.00 N ATOM 256 CA LYS A 20 8.203 2.252 11.277 1.00 0.00 C ATOM 257 C LYS A 20 9.724 2.291 11.388 1.00 0.00 C ATOM 258 O LYS A 20 10.278 2.265 12.487 1.00 0.00 O ATOM 259 CB LYS A 20 7.729 0.804 11.133 1.00 0.00 C ATOM 260 CG LYS A 20 8.220 0.126 9.866 1.00 0.00 C ATOM 261 CD LYS A 20 8.051 -1.382 9.939 1.00 0.00 C ATOM 262 CE LYS A 20 6.615 -1.797 9.660 1.00 0.00 C ATOM 263 NZ LYS A 20 6.257 -3.064 10.356 1.00 0.00 N ATOM 0 H LYS A 20 7.596 2.518 9.288 1.00 0.00 H new ATOM 0 HA LYS A 20 7.779 2.679 12.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.069 0.232 11.996 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.639 0.784 11.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.670 0.514 9.008 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.271 0.368 9.707 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.715 -1.859 9.218 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.347 -1.735 10.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.939 -1.004 9.980 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.475 -1.921 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.270 -3.312 10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.885 -3.827 10.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.365 -2.939 11.383 1.00 0.00 H new ATOM 277 N CYS A 21 10.395 2.355 10.242 1.00 0.00 N ATOM 278 CA CYS A 21 11.852 2.399 10.210 1.00 0.00 C ATOM 279 C CYS A 21 12.389 3.385 11.243 1.00 0.00 C ATOM 280 O CYS A 21 13.317 3.074 11.989 1.00 0.00 O ATOM 281 CB CYS A 21 12.340 2.790 8.813 1.00 0.00 C ATOM 282 SG CYS A 21 11.724 4.404 8.235 1.00 0.00 S ATOM 0 H CYS A 21 9.952 2.378 9.323 1.00 0.00 H new ATOM 0 HA CYS A 21 12.227 1.405 10.454 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.430 2.808 8.812 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.033 2.021 8.104 1.00 0.00 H new ATOM 0 HG CYS A 21 10.576 4.245 7.647 1.00 0.00 H new ATOM 287 N GLY A 22 11.799 4.575 11.280 1.00 0.00 N ATOM 288 CA GLY A 22 12.231 5.589 12.225 1.00 0.00 C ATOM 289 C GLY A 22 12.303 6.969 11.602 1.00 0.00 C ATOM 290 O GLY A 22 13.123 7.796 12.000 1.00 0.00 O ATOM 0 H GLY A 22 11.029 4.856 10.673 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.543 5.611 13.070 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.211 5.320 12.619 1.00 0.00 H new ATOM 294 N THR A 23 11.442 7.219 10.621 1.00 0.00 N ATOM 295 CA THR A 23 11.413 8.507 9.940 1.00 0.00 C ATOM 296 C THR A 23 10.241 9.356 10.419 1.00 0.00 C ATOM 297 O THR A 23 9.109 8.879 10.503 1.00 0.00 O ATOM 298 CB THR A 23 11.315 8.333 8.412 1.00 0.00 C ATOM 299 OG1 THR A 23 12.491 7.682 7.917 1.00 0.00 O ATOM 300 CG2 THR A 23 11.147 9.679 7.724 1.00 0.00 C ATOM 0 H THR A 23 10.755 6.546 10.280 1.00 0.00 H new ATOM 0 HA THR A 23 12.348 9.013 10.182 1.00 0.00 H new ATOM 0 HB THR A 23 10.441 7.719 8.193 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.373 6.710 7.967 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.080 9.531 6.646 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.236 10.159 8.082 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.004 10.313 7.951 1.00 0.00 H new ATOM 308 N LYS A 24 10.518 10.618 10.731 1.00 0.00 N ATOM 309 CA LYS A 24 9.487 11.535 11.200 1.00 0.00 C ATOM 310 C LYS A 24 9.122 12.544 10.116 1.00 0.00 C ATOM 311 O LYS A 24 7.945 12.812 9.875 1.00 0.00 O ATOM 312 CB LYS A 24 9.961 12.269 12.456 1.00 0.00 C ATOM 313 CG LYS A 24 11.195 13.127 12.231 1.00 0.00 C ATOM 314 CD LYS A 24 11.798 13.593 13.545 1.00 0.00 C ATOM 315 CE LYS A 24 12.643 12.503 14.187 1.00 0.00 C ATOM 316 NZ LYS A 24 13.930 12.302 13.465 1.00 0.00 N ATOM 0 H LYS A 24 11.449 11.029 10.667 1.00 0.00 H new ATOM 0 HA LYS A 24 8.599 10.951 11.442 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.152 12.900 12.825 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.175 11.537 13.235 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.937 12.558 11.671 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.931 13.993 11.623 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.412 14.477 13.372 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.001 13.887 14.228 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.846 12.765 15.225 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.083 11.568 14.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.579 11.749 14.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.754 11.791 12.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.357 13.226 13.253 1.00 0.00 H new ATOM 330 N ASP A 25 10.139 13.099 9.465 1.00 0.00 N ATOM 331 CA ASP A 25 9.925 14.077 8.405 1.00 0.00 C ATOM 332 C ASP A 25 10.529 13.594 7.090 1.00 0.00 C ATOM 333 O ASP A 25 11.101 12.506 7.021 1.00 0.00 O ATOM 334 CB ASP A 25 10.532 15.425 8.795 1.00 0.00 C ATOM 335 CG ASP A 25 12.039 15.452 8.628 1.00 0.00 C ATOM 336 OD1 ASP A 25 12.704 14.505 9.098 1.00 0.00 O ATOM 337 OD2 ASP A 25 12.553 16.419 8.027 1.00 0.00 O ATOM 0 H ASP A 25 11.119 12.888 9.653 1.00 0.00 H new ATOM 0 HA ASP A 25 8.850 14.198 8.268 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.088 16.211 8.184 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.280 15.647 9.832 1.00 0.00 H new ATOM 342 N ASP A 26 10.398 14.409 6.050 1.00 0.00 N ATOM 343 CA ASP A 26 10.931 14.065 4.737 1.00 0.00 C ATOM 344 C ASP A 26 12.456 14.033 4.761 1.00 0.00 C ATOM 345 O ASP A 26 13.104 15.051 4.999 1.00 0.00 O ATOM 346 CB ASP A 26 10.446 15.067 3.687 1.00 0.00 C ATOM 347 CG ASP A 26 10.724 14.602 2.271 1.00 0.00 C ATOM 348 OD1 ASP A 26 11.846 14.116 2.016 1.00 0.00 O ATOM 349 OD2 ASP A 26 9.820 14.723 1.419 1.00 0.00 O ATOM 0 H ASP A 26 9.927 15.313 6.090 1.00 0.00 H new ATOM 0 HA ASP A 26 10.569 13.071 4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.375 15.228 3.810 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.934 16.028 3.853 1.00 0.00 H new ATOM 354 N ASP A 27 13.021 12.856 4.514 1.00 0.00 N ATOM 355 CA ASP A 27 14.470 12.691 4.507 1.00 0.00 C ATOM 356 C ASP A 27 15.050 13.037 3.139 1.00 0.00 C ATOM 357 O ASP A 27 16.056 13.738 3.039 1.00 0.00 O ATOM 358 CB ASP A 27 14.843 11.256 4.885 1.00 0.00 C ATOM 359 CG ASP A 27 15.024 11.080 6.380 1.00 0.00 C ATOM 360 OD1 ASP A 27 15.986 11.653 6.933 1.00 0.00 O ATOM 361 OD2 ASP A 27 14.203 10.370 6.997 1.00 0.00 O ATOM 0 H ASP A 27 12.498 12.003 4.316 1.00 0.00 H new ATOM 0 HA ASP A 27 14.892 13.374 5.244 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.066 10.577 4.534 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.765 10.977 4.375 1.00 0.00 H new ATOM 366 N GLY A 28 14.409 12.538 2.086 1.00 0.00 N ATOM 367 CA GLY A 28 14.877 12.804 0.739 1.00 0.00 C ATOM 368 C GLY A 28 14.419 11.752 -0.252 1.00 0.00 C ATOM 369 O GLY A 28 14.220 12.045 -1.430 1.00 0.00 O ATOM 0 H GLY A 28 13.574 11.955 2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.517 13.782 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.966 12.850 0.738 1.00 0.00 H new ATOM 373 N GLU A 29 14.253 10.522 0.227 1.00 0.00 N ATOM 374 CA GLU A 29 13.819 9.423 -0.627 1.00 0.00 C ATOM 375 C GLU A 29 12.340 9.559 -0.978 1.00 0.00 C ATOM 376 O GLU A 29 11.585 10.237 -0.281 1.00 0.00 O ATOM 377 CB GLU A 29 14.069 8.081 0.064 1.00 0.00 C ATOM 378 CG GLU A 29 15.540 7.778 0.290 1.00 0.00 C ATOM 379 CD GLU A 29 16.367 7.930 -0.972 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.468 6.950 -1.738 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.914 9.031 -1.193 1.00 0.00 O ATOM 0 H GLU A 29 14.412 10.263 1.201 1.00 0.00 H new ATOM 0 HA GLU A 29 14.399 9.462 -1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.554 8.075 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.631 7.285 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.931 8.445 1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.644 6.761 0.668 1.00 0.00 H new ATOM 388 N ARG A 30 11.934 8.910 -2.065 1.00 0.00 N ATOM 389 CA ARG A 30 10.546 8.959 -2.510 1.00 0.00 C ATOM 390 C ARG A 30 9.645 8.165 -1.570 1.00 0.00 C ATOM 391 O ARG A 30 10.095 7.237 -0.899 1.00 0.00 O ATOM 392 CB ARG A 30 10.426 8.411 -3.933 1.00 0.00 C ATOM 393 CG ARG A 30 8.991 8.167 -4.372 1.00 0.00 C ATOM 394 CD ARG A 30 8.221 9.471 -4.511 1.00 0.00 C ATOM 395 NE ARG A 30 8.419 10.086 -5.821 1.00 0.00 N ATOM 396 CZ ARG A 30 7.577 10.963 -6.355 1.00 0.00 C ATOM 397 NH1 ARG A 30 6.486 11.327 -5.695 1.00 0.00 N ATOM 398 NH2 ARG A 30 7.825 11.480 -7.552 1.00 0.00 N ATOM 0 H ARG A 30 12.546 8.345 -2.653 1.00 0.00 H new ATOM 0 HA ARG A 30 10.224 10.000 -2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.894 9.112 -4.624 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.982 7.476 -4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.986 7.637 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.492 7.524 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.159 9.283 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.539 10.165 -3.733 1.00 0.00 H new ATOM 0 HE ARG A 30 9.249 9.828 -6.355 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.292 10.933 -4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.841 12.001 -6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.663 11.204 -8.063 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.177 12.154 -7.961 1.00 0.00 H new ATOM 412 N MET A 31 8.370 8.538 -1.526 1.00 0.00 N ATOM 413 CA MET A 31 7.405 7.859 -0.668 1.00 0.00 C ATOM 414 C MET A 31 6.120 7.554 -1.431 1.00 0.00 C ATOM 415 O MET A 31 5.832 8.173 -2.456 1.00 0.00 O ATOM 416 CB MET A 31 7.091 8.717 0.560 1.00 0.00 C ATOM 417 CG MET A 31 8.323 9.102 1.363 1.00 0.00 C ATOM 418 SD MET A 31 7.916 10.000 2.872 1.00 0.00 S ATOM 419 CE MET A 31 9.385 11.004 3.076 1.00 0.00 C ATOM 0 H MET A 31 7.981 9.306 -2.074 1.00 0.00 H new ATOM 0 HA MET A 31 7.845 6.917 -0.342 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.579 9.624 0.238 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.401 8.174 1.206 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.880 8.201 1.620 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.978 9.716 0.745 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.778 10.873 4.084 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.138 10.698 2.350 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.134 12.053 2.918 1.00 0.00 H new ATOM 429 N LEU A 32 5.351 6.595 -0.926 1.00 0.00 N ATOM 430 CA LEU A 32 4.097 6.207 -1.560 1.00 0.00 C ATOM 431 C LEU A 32 2.926 6.367 -0.595 1.00 0.00 C ATOM 432 O LEU A 32 3.010 5.975 0.569 1.00 0.00 O ATOM 433 CB LEU A 32 4.175 4.759 -2.048 1.00 0.00 C ATOM 434 CG LEU A 32 2.840 4.035 -2.220 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.316 4.212 -3.637 1.00 0.00 C ATOM 436 CD2 LEU A 32 2.986 2.558 -1.884 1.00 0.00 C ATOM 0 H LEU A 32 5.575 6.072 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 32 3.933 6.864 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.698 4.747 -3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.785 4.192 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 32 2.119 4.474 -1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.365 3.690 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.172 5.273 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.035 3.800 -4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.025 2.059 -2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.722 2.105 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.315 2.451 -0.851 1.00 0.00 H new ATOM 448 N ALA A 33 1.835 6.944 -1.087 1.00 0.00 N ATOM 449 CA ALA A 33 0.646 7.153 -0.270 1.00 0.00 C ATOM 450 C ALA A 33 -0.195 5.883 -0.190 1.00 0.00 C ATOM 451 O ALA A 33 -0.263 5.110 -1.146 1.00 0.00 O ATOM 452 CB ALA A 33 -0.181 8.302 -0.825 1.00 0.00 C ATOM 0 H ALA A 33 1.750 7.275 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 33 0.969 7.408 0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.066 8.446 -0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.416 9.214 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.487 8.070 -1.845 1.00 0.00 H new ATOM 458 N CYS A 34 -0.834 5.673 0.956 1.00 0.00 N ATOM 459 CA CYS A 34 -1.670 4.496 1.161 1.00 0.00 C ATOM 460 C CYS A 34 -3.136 4.815 0.881 1.00 0.00 C ATOM 461 O CYS A 34 -3.766 5.578 1.612 1.00 0.00 O ATOM 462 CB CYS A 34 -1.514 3.977 2.592 1.00 0.00 C ATOM 463 SG CYS A 34 -2.835 2.839 3.118 1.00 0.00 S ATOM 0 H CYS A 34 -0.789 6.303 1.757 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.345 3.724 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.554 3.468 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.488 4.827 3.274 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.143 3.076 4.358 1.00 0.00 H new ATOM 468 N ASP A 35 -3.671 4.224 -0.182 1.00 0.00 N ATOM 469 CA ASP A 35 -5.062 4.443 -0.559 1.00 0.00 C ATOM 470 C ASP A 35 -5.995 4.155 0.614 1.00 0.00 C ATOM 471 O ASP A 35 -7.032 4.798 0.768 1.00 0.00 O ATOM 472 CB ASP A 35 -5.435 3.560 -1.751 1.00 0.00 C ATOM 473 CG ASP A 35 -5.538 2.095 -1.377 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.553 1.709 -0.761 1.00 0.00 O ATOM 475 OD2 ASP A 35 -4.603 1.333 -1.702 1.00 0.00 O ATOM 0 H ASP A 35 -3.162 3.590 -0.798 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.175 5.489 -0.842 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.387 3.894 -2.163 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.688 3.680 -2.536 1.00 0.00 H new ATOM 480 N GLY A 36 -5.618 3.182 1.438 1.00 0.00 N ATOM 481 CA GLY A 36 -6.431 2.824 2.586 1.00 0.00 C ATOM 482 C GLY A 36 -6.754 4.019 3.462 1.00 0.00 C ATOM 483 O GLY A 36 -7.896 4.478 3.503 1.00 0.00 O ATOM 0 H GLY A 36 -4.764 2.635 1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.359 2.368 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.907 2.074 3.179 1.00 0.00 H new ATOM 487 N CYS A 37 -5.747 4.523 4.166 1.00 0.00 N ATOM 488 CA CYS A 37 -5.928 5.669 5.048 1.00 0.00 C ATOM 489 C CYS A 37 -5.321 6.928 4.436 1.00 0.00 C ATOM 490 O CYS A 37 -5.970 7.971 4.362 1.00 0.00 O ATOM 491 CB CYS A 37 -5.293 5.395 6.413 1.00 0.00 C ATOM 492 SG CYS A 37 -3.551 4.869 6.330 1.00 0.00 S ATOM 0 H CYS A 37 -4.796 4.155 4.143 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.998 5.829 5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.360 6.297 7.021 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.871 4.624 6.922 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.102 4.663 7.533 1.00 0.00 H new ATOM 497 N GLY A 38 -4.071 6.822 3.996 1.00 0.00 N ATOM 498 CA GLY A 38 -3.396 7.958 3.396 1.00 0.00 C ATOM 499 C GLY A 38 -2.110 8.315 4.113 1.00 0.00 C ATOM 500 O GLY A 38 -2.037 9.331 4.805 1.00 0.00 O ATOM 0 H GLY A 38 -3.513 5.969 4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.176 7.736 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.064 8.819 3.405 1.00 0.00 H new ATOM 504 N VAL A 39 -1.091 7.476 3.951 1.00 0.00 N ATOM 505 CA VAL A 39 0.199 7.708 4.589 1.00 0.00 C ATOM 506 C VAL A 39 1.345 7.473 3.612 1.00 0.00 C ATOM 507 O VAL A 39 1.323 6.522 2.831 1.00 0.00 O ATOM 508 CB VAL A 39 0.390 6.796 5.816 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.775 6.989 6.415 1.00 0.00 C ATOM 510 CG2 VAL A 39 -0.690 7.065 6.852 1.00 0.00 C ATOM 0 H VAL A 39 -1.134 6.630 3.383 1.00 0.00 H new ATOM 0 HA VAL A 39 0.209 8.749 4.913 1.00 0.00 H new ATOM 0 HB VAL A 39 0.302 5.759 5.493 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.891 6.337 7.280 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.531 6.742 5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.896 8.027 6.724 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.540 6.412 7.712 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.636 8.105 7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.670 6.870 6.415 1.00 0.00 H new ATOM 520 N TRP A 40 2.346 8.345 3.662 1.00 0.00 N ATOM 521 CA TRP A 40 3.502 8.232 2.781 1.00 0.00 C ATOM 522 C TRP A 40 4.499 7.211 3.318 1.00 0.00 C ATOM 523 O TRP A 40 5.373 7.543 4.118 1.00 0.00 O ATOM 524 CB TRP A 40 4.184 9.593 2.623 1.00 0.00 C ATOM 525 CG TRP A 40 3.357 10.586 1.864 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.468 11.482 2.386 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.342 10.783 0.446 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.901 12.223 1.378 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.421 11.815 0.178 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.018 10.189 -0.624 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.160 12.262 -1.114 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.758 10.635 -1.906 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.836 11.664 -2.142 1.00 0.00 C ATOM 0 H TRP A 40 2.380 9.138 4.303 1.00 0.00 H new ATOM 0 HA TRP A 40 3.152 7.893 1.806 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.408 9.996 3.611 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.137 9.457 2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.244 11.592 3.437 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.205 12.958 1.503 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.731 9.396 -0.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.449 13.053 -1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.274 10.183 -2.740 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.656 11.991 -3.155 1.00 0.00 H new ATOM 544 N HIS A 41 4.361 5.965 2.873 1.00 0.00 N ATOM 545 CA HIS A 41 5.250 4.895 3.310 1.00 0.00 C ATOM 546 C HIS A 41 6.379 4.683 2.305 1.00 0.00 C ATOM 547 O HIS A 41 6.134 4.472 1.117 1.00 0.00 O ATOM 548 CB HIS A 41 4.466 3.596 3.496 1.00 0.00 C ATOM 549 CG HIS A 41 3.737 3.518 4.802 1.00 0.00 C ATOM 550 ND1 HIS A 41 2.627 4.160 5.235 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 4.137 2.704 5.840 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 2.379 3.726 6.514 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 3.304 2.848 6.855 1.00 0.00 N flip ATOM 0 H HIS A 41 3.642 5.673 2.211 1.00 0.00 H new ATOM 0 HA HIS A 41 5.687 5.186 4.265 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.748 3.495 2.682 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.153 2.753 3.422 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.997 2.051 5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.560 4.050 7.139 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.365 2.363 7.750 1.00 0.00 H new ATOM 562 N HIS A 42 7.615 4.740 2.790 1.00 0.00 N ATOM 563 CA HIS A 42 8.781 4.555 1.934 1.00 0.00 C ATOM 564 C HIS A 42 8.612 3.327 1.044 1.00 0.00 C ATOM 565 O HIS A 42 8.624 2.193 1.523 1.00 0.00 O ATOM 566 CB HIS A 42 10.046 4.413 2.782 1.00 0.00 C ATOM 567 CG HIS A 42 10.472 5.690 3.439 1.00 0.00 C ATOM 568 ND1 HIS A 42 10.441 5.881 4.804 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.944 6.843 2.909 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.874 7.097 5.086 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.185 7.702 3.953 1.00 0.00 N ATOM 0 H HIS A 42 7.835 4.913 3.771 1.00 0.00 H new ATOM 0 HA HIS A 42 8.876 5.434 1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 42 9.876 3.658 3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.858 4.050 2.151 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.102 7.049 1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.959 7.524 6.074 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.545 8.652 3.868 1.00 0.00 H new ATOM 579 N THR A 43 8.452 3.561 -0.255 1.00 0.00 N ATOM 580 CA THR A 43 8.278 2.476 -1.212 1.00 0.00 C ATOM 581 C THR A 43 9.266 1.346 -0.947 1.00 0.00 C ATOM 582 O THR A 43 8.937 0.170 -1.107 1.00 0.00 O ATOM 583 CB THR A 43 8.457 2.969 -2.660 1.00 0.00 C ATOM 584 OG1 THR A 43 9.830 3.297 -2.900 1.00 0.00 O ATOM 585 CG2 THR A 43 7.586 4.187 -2.928 1.00 0.00 C ATOM 0 H THR A 43 8.439 4.493 -0.668 1.00 0.00 H new ATOM 0 HA THR A 43 7.261 2.104 -1.086 1.00 0.00 H new ATOM 0 HB THR A 43 8.152 2.168 -3.333 1.00 0.00 H new ATOM 0 HG1 THR A 43 9.935 3.608 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 43 7.729 4.517 -3.957 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.539 3.927 -2.773 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.865 4.991 -2.247 1.00 0.00 H new ATOM 593 N ARG A 44 10.478 1.709 -0.540 1.00 0.00 N ATOM 594 CA ARG A 44 11.515 0.724 -0.253 1.00 0.00 C ATOM 595 C ARG A 44 11.179 -0.067 1.008 1.00 0.00 C ATOM 596 O ARG A 44 11.247 -1.296 1.019 1.00 0.00 O ATOM 597 CB ARG A 44 12.871 1.413 -0.090 1.00 0.00 C ATOM 598 CG ARG A 44 13.940 0.517 0.513 1.00 0.00 C ATOM 599 CD ARG A 44 14.246 -0.670 -0.388 1.00 0.00 C ATOM 600 NE ARG A 44 15.516 -1.305 -0.045 1.00 0.00 N ATOM 601 CZ ARG A 44 16.697 -0.720 -0.208 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.771 0.507 -0.705 1.00 0.00 N ATOM 603 NH2 ARG A 44 17.809 -1.363 0.128 1.00 0.00 N ATOM 0 H ARG A 44 10.766 2.678 -0.401 1.00 0.00 H new ATOM 0 HA ARG A 44 11.566 0.031 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.210 1.764 -1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.748 2.293 0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.850 1.094 0.677 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.609 0.159 1.488 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.442 -1.402 -0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.275 -0.339 -1.426 1.00 0.00 H new ATOM 0 HE ARG A 44 15.495 -2.249 0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.919 1.005 -0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.680 0.953 -0.829 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.756 -2.307 0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.716 -0.913 0.003 1.00 0.00 H new ATOM 617 N CYS A 45 10.816 0.647 2.069 1.00 0.00 N ATOM 618 CA CYS A 45 10.471 0.013 3.335 1.00 0.00 C ATOM 619 C CYS A 45 9.373 -1.029 3.140 1.00 0.00 C ATOM 620 O CYS A 45 9.494 -2.166 3.598 1.00 0.00 O ATOM 621 CB CYS A 45 10.016 1.065 4.349 1.00 0.00 C ATOM 622 SG CYS A 45 11.362 2.113 4.987 1.00 0.00 S ATOM 0 H CYS A 45 10.753 1.665 2.076 1.00 0.00 H new ATOM 0 HA CYS A 45 11.361 -0.489 3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.264 1.702 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.533 0.562 5.187 1.00 0.00 H new ATOM 0 HG CYS A 45 10.989 2.668 6.102 1.00 0.00 H new ATOM 627 N ILE A 46 8.304 -0.633 2.459 1.00 0.00 N ATOM 628 CA ILE A 46 7.186 -1.533 2.202 1.00 0.00 C ATOM 629 C ILE A 46 7.641 -2.772 1.439 1.00 0.00 C ATOM 630 O ILE A 46 7.225 -3.889 1.742 1.00 0.00 O ATOM 631 CB ILE A 46 6.071 -0.832 1.403 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.638 -0.228 0.117 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.407 0.242 2.251 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.587 0.403 -0.769 1.00 0.00 C ATOM 0 H ILE A 46 8.188 0.305 2.075 1.00 0.00 H new ATOM 0 HA ILE A 46 6.793 -1.832 3.173 1.00 0.00 H new ATOM 0 HB ILE A 46 5.317 -1.572 1.133 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.383 0.525 0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.154 -1.007 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.621 0.728 1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.973 -0.214 3.141 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.150 0.982 2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.061 0.811 -1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.855 -0.351 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.087 1.205 -0.226 1.00 0.00 H new ATOM 646 N GLY A 47 8.501 -2.566 0.446 1.00 0.00 N ATOM 647 CA GLY A 47 9.001 -3.675 -0.345 1.00 0.00 C ATOM 648 C GLY A 47 9.653 -3.220 -1.636 1.00 0.00 C ATOM 649 O GLY A 47 10.773 -3.624 -1.949 1.00 0.00 O ATOM 0 H GLY A 47 8.860 -1.651 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.724 -4.240 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.179 -4.352 -0.576 1.00 0.00 H new ATOM 653 N ILE A 48 8.950 -2.379 -2.387 1.00 0.00 N ATOM 654 CA ILE A 48 9.467 -1.869 -3.651 1.00 0.00 C ATOM 655 C ILE A 48 10.992 -1.833 -3.646 1.00 0.00 C ATOM 656 O ILE A 48 11.611 -1.486 -2.641 1.00 0.00 O ATOM 657 CB ILE A 48 8.932 -0.457 -3.950 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.412 -0.416 -3.777 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.323 -0.029 -5.357 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.684 -1.462 -4.592 1.00 0.00 C ATOM 0 H ILE A 48 8.021 -2.036 -2.142 1.00 0.00 H new ATOM 0 HA ILE A 48 9.124 -2.550 -4.430 1.00 0.00 H new ATOM 0 HB ILE A 48 9.378 0.242 -3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.170 -0.555 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.048 0.572 -4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.937 0.971 -5.553 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.409 -0.023 -5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.903 -0.728 -6.080 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.611 -1.375 -4.421 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.896 -1.311 -5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.020 -2.455 -4.293 1.00 0.00 H new ATOM 672 N ASN A 49 11.590 -2.191 -4.777 1.00 0.00 N ATOM 673 CA ASN A 49 13.043 -2.198 -4.904 1.00 0.00 C ATOM 674 C ASN A 49 13.528 -0.972 -5.671 1.00 0.00 C ATOM 675 O ASN A 49 14.473 -1.051 -6.455 1.00 0.00 O ATOM 676 CB ASN A 49 13.508 -3.473 -5.612 1.00 0.00 C ATOM 677 CG ASN A 49 12.544 -3.918 -6.694 1.00 0.00 C ATOM 678 OD1 ASN A 49 12.377 -3.086 -7.716 1.00 0.00 O flip ATOM 679 ND2 ASN A 49 11.956 -4.996 -6.612 1.00 0.00 N flip ATOM 0 H ASN A 49 11.091 -2.480 -5.619 1.00 0.00 H new ATOM 0 HA ASN A 49 13.470 -2.170 -3.902 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.491 -3.303 -6.052 1.00 0.00 H new ATOM 0 HB3 ASN A 49 13.621 -4.272 -4.879 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.115 -5.604 -5.808 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.310 -5.282 -7.348 1.00 0.00 H new ATOM 686 N ASN A 50 12.874 0.162 -5.438 1.00 0.00 N ATOM 687 CA ASN A 50 13.238 1.405 -6.107 1.00 0.00 C ATOM 688 C ASN A 50 13.696 1.140 -7.538 1.00 0.00 C ATOM 689 O ASN A 50 14.536 1.860 -8.076 1.00 0.00 O ATOM 690 CB ASN A 50 14.345 2.121 -5.330 1.00 0.00 C ATOM 691 CG ASN A 50 14.731 3.445 -5.962 1.00 0.00 C ATOM 692 OD1 ASN A 50 15.856 3.616 -6.433 1.00 0.00 O ATOM 693 ND2 ASN A 50 13.798 4.389 -5.972 1.00 0.00 N ATOM 0 H ASN A 50 12.090 0.245 -4.791 1.00 0.00 H new ATOM 0 HA ASN A 50 12.355 2.043 -6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 50 14.014 2.293 -4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 50 15.223 1.477 -5.277 1.00 0.00 H new ATOM 0 HD21 ASN A 50 14.000 5.301 -6.382 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.879 4.202 -5.570 1.00 0.00 H new ATOM 700 N ALA A 51 13.135 0.101 -8.149 1.00 0.00 N ATOM 701 CA ALA A 51 13.483 -0.258 -9.519 1.00 0.00 C ATOM 702 C ALA A 51 12.251 -0.257 -10.416 1.00 0.00 C ATOM 703 O ALA A 51 12.288 0.250 -11.538 1.00 0.00 O ATOM 704 CB ALA A 51 14.162 -1.619 -9.551 1.00 0.00 C ATOM 0 H ALA A 51 12.438 -0.506 -7.717 1.00 0.00 H new ATOM 0 HA ALA A 51 14.177 0.491 -9.900 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.416 -1.875 -10.580 1.00 0.00 H new ATOM 0 HB2 ALA A 51 15.071 -1.587 -8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 51 13.486 -2.372 -9.146 1.00 0.00 H new ATOM 710 N ASP A 52 11.160 -0.829 -9.917 1.00 0.00 N ATOM 711 CA ASP A 52 9.916 -0.894 -10.674 1.00 0.00 C ATOM 712 C ASP A 52 9.026 0.304 -10.361 1.00 0.00 C ATOM 713 O ASP A 52 9.291 1.059 -9.425 1.00 0.00 O ATOM 714 CB ASP A 52 9.171 -2.193 -10.362 1.00 0.00 C ATOM 715 CG ASP A 52 9.837 -3.406 -10.983 1.00 0.00 C ATOM 716 OD1 ASP A 52 11.082 -3.487 -10.937 1.00 0.00 O ATOM 717 OD2 ASP A 52 9.112 -4.272 -11.516 1.00 0.00 O ATOM 0 H ASP A 52 11.113 -1.254 -8.991 1.00 0.00 H new ATOM 0 HA ASP A 52 10.164 -0.872 -11.735 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.115 -2.326 -9.282 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.147 -2.118 -10.727 1.00 0.00 H new ATOM 722 N ALA A 53 7.970 0.473 -11.150 1.00 0.00 N ATOM 723 CA ALA A 53 7.040 1.579 -10.956 1.00 0.00 C ATOM 724 C ALA A 53 6.323 1.465 -9.615 1.00 0.00 C ATOM 725 O ALA A 53 6.562 0.531 -8.849 1.00 0.00 O ATOM 726 CB ALA A 53 6.032 1.626 -12.094 1.00 0.00 C ATOM 0 H ALA A 53 7.737 -0.142 -11.930 1.00 0.00 H new ATOM 0 HA ALA A 53 7.612 2.507 -10.954 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.344 2.456 -11.936 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.557 1.764 -13.039 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.472 0.691 -12.123 1.00 0.00 H new ATOM 732 N LEU A 54 5.444 2.421 -9.337 1.00 0.00 N ATOM 733 CA LEU A 54 4.692 2.429 -8.087 1.00 0.00 C ATOM 734 C LEU A 54 3.386 1.654 -8.233 1.00 0.00 C ATOM 735 O LEU A 54 2.750 1.654 -9.287 1.00 0.00 O ATOM 736 CB LEU A 54 4.399 3.866 -7.653 1.00 0.00 C ATOM 737 CG LEU A 54 5.617 4.774 -7.475 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.200 6.236 -7.502 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.340 4.448 -6.176 1.00 0.00 C ATOM 0 H LEU A 54 5.234 3.201 -9.960 1.00 0.00 H new ATOM 0 HA LEU A 54 5.299 1.943 -7.324 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.737 4.320 -8.391 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.852 3.836 -6.710 1.00 0.00 H new ATOM 0 HG LEU A 54 6.303 4.597 -8.304 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.079 6.868 -7.374 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.727 6.462 -8.458 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.494 6.428 -6.694 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.204 5.104 -6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.662 4.596 -5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.672 3.410 -6.195 1.00 0.00 H new ATOM 751 N PRO A 55 2.974 0.978 -7.150 1.00 0.00 N ATOM 752 CA PRO A 55 1.739 0.189 -7.131 1.00 0.00 C ATOM 753 C PRO A 55 0.491 1.064 -7.180 1.00 0.00 C ATOM 754 O PRO A 55 0.234 1.847 -6.266 1.00 0.00 O ATOM 755 CB PRO A 55 1.816 -0.558 -5.797 1.00 0.00 C ATOM 756 CG PRO A 55 2.684 0.292 -4.936 1.00 0.00 C ATOM 757 CD PRO A 55 3.683 0.933 -5.859 1.00 0.00 C ATOM 0 HA PRO A 55 1.661 -0.466 -7.999 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.827 -0.686 -5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.240 -1.554 -5.925 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.096 1.046 -4.413 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.184 -0.307 -4.175 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.962 1.930 -5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.601 0.350 -5.925 1.00 0.00 H new ATOM 765 N SER A 56 -0.281 0.926 -8.254 1.00 0.00 N ATOM 766 CA SER A 56 -1.501 1.707 -8.423 1.00 0.00 C ATOM 767 C SER A 56 -2.178 1.955 -7.079 1.00 0.00 C ATOM 768 O SER A 56 -2.676 3.049 -6.814 1.00 0.00 O ATOM 769 CB SER A 56 -2.465 0.987 -9.368 1.00 0.00 C ATOM 770 OG SER A 56 -2.205 1.328 -10.719 1.00 0.00 O ATOM 0 H SER A 56 -0.083 0.281 -9.019 1.00 0.00 H new ATOM 0 HA SER A 56 -1.230 2.670 -8.856 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.370 -0.091 -9.237 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.492 1.250 -9.114 1.00 0.00 H new ATOM 0 HG SER A 56 -2.833 0.854 -11.303 1.00 0.00 H new ATOM 776 N LYS A 57 -2.193 0.930 -6.234 1.00 0.00 N ATOM 777 CA LYS A 57 -2.808 1.034 -4.916 1.00 0.00 C ATOM 778 C LYS A 57 -2.024 0.229 -3.884 1.00 0.00 C ATOM 779 O LYS A 57 -1.545 -0.868 -4.172 1.00 0.00 O ATOM 780 CB LYS A 57 -4.257 0.545 -4.966 1.00 0.00 C ATOM 781 CG LYS A 57 -4.387 -0.968 -5.004 1.00 0.00 C ATOM 782 CD LYS A 57 -4.130 -1.514 -6.398 1.00 0.00 C ATOM 783 CE LYS A 57 -5.370 -1.416 -7.273 1.00 0.00 C ATOM 784 NZ LYS A 57 -6.393 -2.433 -6.903 1.00 0.00 N ATOM 0 H LYS A 57 -1.786 0.017 -6.438 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.795 2.083 -4.619 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.790 0.925 -4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.743 0.965 -5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.681 -1.413 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.386 -1.257 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.312 -0.962 -6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.813 -2.555 -6.329 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.800 -0.419 -7.182 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.088 -1.548 -8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.117 -2.484 -7.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.937 -3.362 -6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.840 -2.165 -6.003 1.00 0.00 H new ATOM 798 N PHE A 58 -1.898 0.780 -2.682 1.00 0.00 N ATOM 799 CA PHE A 58 -1.172 0.112 -1.607 1.00 0.00 C ATOM 800 C PHE A 58 -1.873 0.319 -0.267 1.00 0.00 C ATOM 801 O PHE A 58 -2.571 1.313 -0.065 1.00 0.00 O ATOM 802 CB PHE A 58 0.263 0.636 -1.530 1.00 0.00 C ATOM 803 CG PHE A 58 0.874 0.514 -0.163 1.00 0.00 C ATOM 804 CD1 PHE A 58 0.716 1.523 0.773 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.606 -0.609 0.185 1.00 0.00 C ATOM 806 CE1 PHE A 58 1.276 1.414 2.032 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.167 -0.724 1.443 1.00 0.00 C ATOM 808 CZ PHE A 58 2.003 0.289 2.367 1.00 0.00 C ATOM 0 H PHE A 58 -2.289 1.687 -2.427 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.151 -0.956 -1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.879 0.090 -2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.276 1.683 -1.833 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.149 2.405 0.516 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.740 -1.403 -0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.145 2.208 2.753 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.733 -1.606 1.703 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.442 0.201 3.350 1.00 0.00 H new ATOM 818 N LEU A 59 -1.683 -0.628 0.645 1.00 0.00 N ATOM 819 CA LEU A 59 -2.297 -0.552 1.966 1.00 0.00 C ATOM 820 C LEU A 59 -1.294 -0.921 3.054 1.00 0.00 C ATOM 821 O LEU A 59 -0.559 -1.902 2.930 1.00 0.00 O ATOM 822 CB LEU A 59 -3.511 -1.480 2.040 1.00 0.00 C ATOM 823 CG LEU A 59 -4.683 -1.125 1.124 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.822 -2.117 1.306 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.161 0.294 1.394 1.00 0.00 C ATOM 0 H LEU A 59 -1.109 -1.457 0.494 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.622 0.475 2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.184 -2.493 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.871 -1.494 3.069 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.341 -1.181 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.647 -1.849 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.473 -3.120 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.163 -2.094 2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.995 0.529 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.485 0.378 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.345 0.994 1.211 1.00 0.00 H new ATOM 837 N CYS A 60 -1.270 -0.131 4.122 1.00 0.00 N ATOM 838 CA CYS A 60 -0.359 -0.374 5.234 1.00 0.00 C ATOM 839 C CYS A 60 -0.739 -1.650 5.979 1.00 0.00 C ATOM 840 O CYS A 60 -1.784 -2.247 5.717 1.00 0.00 O ATOM 841 CB CYS A 60 -0.368 0.814 6.197 1.00 0.00 C ATOM 842 SG CYS A 60 -2.032 1.318 6.741 1.00 0.00 S ATOM 0 H CYS A 60 -1.872 0.684 4.241 1.00 0.00 H new ATOM 0 HA CYS A 60 0.645 -0.496 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.228 0.562 7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.117 1.662 5.715 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.845 1.297 5.727 1.00 0.00 H new ATOM 847 N PHE A 61 0.116 -2.063 6.909 1.00 0.00 N ATOM 848 CA PHE A 61 -0.129 -3.268 7.693 1.00 0.00 C ATOM 849 C PHE A 61 -1.485 -3.197 8.390 1.00 0.00 C ATOM 850 O PHE A 61 -2.328 -4.078 8.222 1.00 0.00 O ATOM 851 CB PHE A 61 0.980 -3.463 8.728 1.00 0.00 C ATOM 852 CG PHE A 61 1.073 -2.344 9.725 1.00 0.00 C ATOM 853 CD1 PHE A 61 0.348 -2.387 10.905 1.00 0.00 C ATOM 854 CD2 PHE A 61 1.885 -1.248 9.482 1.00 0.00 C ATOM 855 CE1 PHE A 61 0.431 -1.358 11.825 1.00 0.00 C ATOM 856 CE2 PHE A 61 1.973 -0.217 10.399 1.00 0.00 C ATOM 857 CZ PHE A 61 1.244 -0.271 11.571 1.00 0.00 C ATOM 0 H PHE A 61 0.985 -1.581 7.138 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.134 -4.119 7.012 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.809 -4.399 9.260 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.935 -3.559 8.212 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.290 -3.235 11.109 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.455 -1.198 8.566 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.139 -1.404 12.741 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.612 0.631 10.199 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.310 0.535 12.287 1.00 0.00 H new ATOM 867 N ARG A 62 -1.686 -2.143 9.173 1.00 0.00 N ATOM 868 CA ARG A 62 -2.938 -1.957 9.898 1.00 0.00 C ATOM 869 C ARG A 62 -4.124 -1.942 8.938 1.00 0.00 C ATOM 870 O ARG A 62 -5.226 -2.365 9.290 1.00 0.00 O ATOM 871 CB ARG A 62 -2.899 -0.654 10.699 1.00 0.00 C ATOM 872 CG ARG A 62 -2.522 0.561 9.868 1.00 0.00 C ATOM 873 CD ARG A 62 -3.752 1.253 9.302 1.00 0.00 C ATOM 874 NE ARG A 62 -4.673 1.677 10.352 1.00 0.00 N ATOM 875 CZ ARG A 62 -5.640 2.569 10.166 1.00 0.00 C ATOM 876 NH1 ARG A 62 -5.810 3.128 8.975 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.438 2.904 11.171 1.00 0.00 N ATOM 0 H ARG A 62 -0.998 -1.404 9.322 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.060 -2.794 10.585 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.877 -0.486 11.150 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.185 -0.761 11.516 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.959 1.263 10.483 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.867 0.256 9.052 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.444 2.120 8.718 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.267 0.577 8.620 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.568 1.266 11.280 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.198 2.873 8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.553 3.813 8.834 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.310 2.477 12.088 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.180 3.589 11.027 1.00 0.00 H new ATOM 891 N CYS A 63 -3.891 -1.452 7.725 1.00 0.00 N ATOM 892 CA CYS A 63 -4.940 -1.380 6.715 1.00 0.00 C ATOM 893 C CYS A 63 -5.280 -2.770 6.185 1.00 0.00 C ATOM 894 O CYS A 63 -6.441 -3.181 6.192 1.00 0.00 O ATOM 895 CB CYS A 63 -4.504 -0.475 5.561 1.00 0.00 C ATOM 896 SG CYS A 63 -5.051 1.255 5.726 1.00 0.00 S ATOM 0 H CYS A 63 -2.985 -1.099 7.418 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.831 -0.960 7.181 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.417 -0.496 5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -4.894 -0.881 4.628 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.213 1.905 6.477 1.00 0.00 H new ATOM 901 N ILE A 64 -4.261 -3.488 5.727 1.00 0.00 N ATOM 902 CA ILE A 64 -4.451 -4.832 5.194 1.00 0.00 C ATOM 903 C ILE A 64 -5.560 -5.566 5.940 1.00 0.00 C ATOM 904 O ILE A 64 -6.283 -6.374 5.358 1.00 0.00 O ATOM 905 CB ILE A 64 -3.155 -5.660 5.279 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.160 -5.201 4.211 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.463 -7.142 5.122 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.792 -5.831 4.349 1.00 0.00 C ATOM 0 H ILE A 64 -3.295 -3.162 5.714 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.732 -4.720 4.147 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.705 -5.504 6.259 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.562 -5.437 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.059 -4.117 4.262 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.538 -7.715 5.184 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.140 -7.459 5.915 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.933 -7.315 4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.139 -5.460 3.559 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.369 -5.574 5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.880 -6.914 4.267 1.00 0.00 H new ATOM 920 N GLU A 65 -5.689 -5.278 7.232 1.00 0.00 N ATOM 921 CA GLU A 65 -6.711 -5.911 8.057 1.00 0.00 C ATOM 922 C GLU A 65 -8.039 -5.168 7.943 1.00 0.00 C ATOM 923 O GLU A 65 -9.099 -5.783 7.816 1.00 0.00 O ATOM 924 CB GLU A 65 -6.263 -5.956 9.519 1.00 0.00 C ATOM 925 CG GLU A 65 -5.294 -7.086 9.824 1.00 0.00 C ATOM 926 CD GLU A 65 -5.149 -7.344 11.311 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.126 -7.107 12.053 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.060 -7.785 11.733 1.00 0.00 O ATOM 0 H GLU A 65 -5.099 -4.611 7.729 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.852 -6.930 7.697 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.793 -5.007 9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.141 -6.060 10.156 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.637 -7.997 9.333 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.317 -6.846 9.404 1.00 0.00 H new ATOM 935 N LEU A 66 -7.974 -3.842 7.989 1.00 0.00 N ATOM 936 CA LEU A 66 -9.171 -3.013 7.892 1.00 0.00 C ATOM 937 C LEU A 66 -9.933 -3.307 6.604 1.00 0.00 C ATOM 938 O LEU A 66 -11.162 -3.390 6.604 1.00 0.00 O ATOM 939 CB LEU A 66 -8.795 -1.532 7.949 1.00 0.00 C ATOM 940 CG LEU A 66 -8.375 -0.998 9.320 1.00 0.00 C ATOM 941 CD1 LEU A 66 -7.809 0.408 9.194 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.553 -1.017 10.283 1.00 0.00 C ATOM 0 H LEU A 66 -7.105 -3.318 8.093 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.817 -3.250 8.737 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.979 -1.358 7.248 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -9.646 -0.948 7.599 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.595 -1.647 9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -7.516 0.772 10.179 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -6.938 0.392 8.539 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.567 1.069 8.774 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.236 -0.634 11.253 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.354 -0.391 9.890 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.913 -2.039 10.397 1.00 0.00 H new ATOM 954 N SER A 67 -9.197 -3.465 5.509 1.00 0.00 N ATOM 955 CA SER A 67 -9.804 -3.748 4.214 1.00 0.00 C ATOM 956 C SER A 67 -10.327 -5.180 4.161 1.00 0.00 C ATOM 957 O SER A 67 -9.872 -6.047 4.905 1.00 0.00 O ATOM 958 CB SER A 67 -8.789 -3.521 3.091 1.00 0.00 C ATOM 959 OG SER A 67 -7.878 -4.603 3.001 1.00 0.00 O ATOM 0 H SER A 67 -8.179 -3.402 5.493 1.00 0.00 H new ATOM 0 HA SER A 67 -10.644 -3.068 4.077 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.312 -3.402 2.142 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.243 -2.595 3.272 1.00 0.00 H new ATOM 0 HG SER A 67 -7.241 -4.435 2.275 1.00 0.00 H new