USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 187 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 32 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 35 CYS SG : rot -34:sc= 0.662 USER MOD Set 2.1: A 21 SER OG : rot -150:sc= -0.0515 USER MOD Set 2.2: A 44 CYS SG : rot -126:sc= -1.48 USER MOD Single : A 20 SER OG : rot -33:sc= 0.211 USER MOD Single : A 23 SER OG : rot 180:sc= -0.626 USER MOD Single : A 28 LYS NZ :NH3+ -107:sc= 1.04 (180deg=-0.0228) USER MOD Single : A 29 CYS SG : rot 27:sc= 0.0632 USER MOD Single : A 30 MET CE :methyl -167:sc=-0.000787 (180deg=-0.362) USER MOD Single : A 34 SER OG : rot 72:sc= 0.134 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 83:sc= 1.29 USER MOD Single : A 47 CYS SG : rot 113:sc= -0.0333 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.729 -4.146 -0.635 1.00 0.00 N ATOM 221 CA SER A 20 -2.935 -2.973 -0.292 1.00 0.00 C ATOM 222 C SER A 20 -2.717 -2.886 1.215 1.00 0.00 C ATOM 223 O SER A 20 -3.483 -3.448 1.998 1.00 0.00 O ATOM 224 CB SER A 20 -3.622 -1.701 -0.794 1.00 0.00 C ATOM 225 OG SER A 20 -4.989 -1.679 -0.420 1.00 0.00 O ATOM 0 HA SER A 20 -1.963 -3.068 -0.777 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.116 -0.826 -0.387 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.537 -1.642 -1.879 1.00 0.00 H new ATOM 0 HG SER A 20 -5.340 -2.594 -0.410 1.00 0.00 H new ATOM 231 N SER A 21 -1.666 -2.177 1.615 1.00 0.00 N ATOM 232 CA SER A 21 -1.343 -2.018 3.028 1.00 0.00 C ATOM 233 C SER A 21 -1.145 -0.547 3.378 1.00 0.00 C ATOM 234 O SER A 21 -0.311 0.137 2.784 1.00 0.00 O ATOM 235 CB SER A 21 -0.082 -2.812 3.377 1.00 0.00 C ATOM 236 OG SER A 21 0.939 -2.594 2.419 1.00 0.00 O ATOM 0 H SER A 21 -1.023 -1.703 0.980 1.00 0.00 H new ATOM 0 HA SER A 21 -2.179 -2.403 3.612 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.274 -2.520 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.319 -3.875 3.425 1.00 0.00 H new ATOM 0 HG SER A 21 1.504 -3.392 2.355 1.00 0.00 H new ATOM 242 N TRP A 22 -1.917 -0.066 4.346 1.00 0.00 N ATOM 243 CA TRP A 22 -1.827 1.324 4.776 1.00 0.00 C ATOM 244 C TRP A 22 -0.458 1.620 5.380 1.00 0.00 C ATOM 245 O TRP A 22 0.030 0.873 6.229 1.00 0.00 O ATOM 246 CB TRP A 22 -2.925 1.637 5.794 1.00 0.00 C ATOM 247 CG TRP A 22 -2.897 3.054 6.281 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.701 3.475 7.566 1.00 0.00 C ATOM 249 CD2 TRP A 22 -3.073 4.236 5.492 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.745 4.847 7.623 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.970 5.338 6.364 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.305 4.470 4.134 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -3.093 6.651 5.920 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.427 5.775 3.695 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.320 6.852 4.585 1.00 0.00 C ATOM 0 H TRP A 22 -2.612 -0.618 4.848 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.962 1.958 3.900 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.897 1.434 5.344 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.822 0.965 6.646 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.536 2.825 8.412 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.629 5.409 8.466 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.387 3.646 3.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -3.012 7.482 6.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.608 5.968 2.648 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.419 7.860 4.211 1.00 0.00 H new ATOM 266 N SER A 23 0.156 2.713 4.938 1.00 0.00 N ATOM 267 CA SER A 23 1.470 3.104 5.434 1.00 0.00 C ATOM 268 C SER A 23 1.393 4.426 6.191 1.00 0.00 C ATOM 269 O SER A 23 1.357 5.498 5.589 1.00 0.00 O ATOM 270 CB SER A 23 2.460 3.225 4.274 1.00 0.00 C ATOM 271 OG SER A 23 3.785 2.968 4.706 1.00 0.00 O ATOM 0 H SER A 23 -0.235 3.343 4.238 1.00 0.00 H new ATOM 0 HA SER A 23 1.817 2.332 6.120 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.189 2.523 3.485 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.402 4.225 3.845 1.00 0.00 H new ATOM 0 HG SER A 23 4.398 3.050 3.946 1.00 0.00 H new ATOM 277 N ALA A 24 1.369 4.340 7.518 1.00 0.00 N ATOM 278 CA ALA A 24 1.298 5.529 8.359 1.00 0.00 C ATOM 279 C ALA A 24 2.415 6.509 8.018 1.00 0.00 C ATOM 280 O ALA A 24 2.177 7.708 7.868 1.00 0.00 O ATOM 281 CB ALA A 24 1.365 5.140 9.828 1.00 0.00 C ATOM 0 H ALA A 24 1.398 3.460 8.033 1.00 0.00 H new ATOM 0 HA ALA A 24 0.345 6.023 8.168 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.311 6.037 10.445 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.529 4.483 10.069 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.303 4.621 10.024 1.00 0.00 H new ATOM 287 N ASP A 25 3.633 5.993 7.898 1.00 0.00 N ATOM 288 CA ASP A 25 4.787 6.824 7.574 1.00 0.00 C ATOM 289 C ASP A 25 4.556 7.594 6.278 1.00 0.00 C ATOM 290 O ASP A 25 4.763 8.806 6.218 1.00 0.00 O ATOM 291 CB ASP A 25 6.045 5.962 7.454 1.00 0.00 C ATOM 292 CG ASP A 25 7.301 6.793 7.278 1.00 0.00 C ATOM 293 OD1 ASP A 25 7.298 7.698 6.418 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.288 6.537 8.000 1.00 0.00 O ATOM 0 H ASP A 25 3.847 5.003 8.020 1.00 0.00 H new ATOM 0 HA ASP A 25 4.925 7.543 8.382 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.144 5.343 8.346 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.939 5.285 6.606 1.00 0.00 H new ATOM 299 N LEU A 26 4.128 6.882 5.242 1.00 0.00 N ATOM 300 CA LEU A 26 3.869 7.497 3.945 1.00 0.00 C ATOM 301 C LEU A 26 2.421 7.966 3.843 1.00 0.00 C ATOM 302 O LEU A 26 1.976 8.415 2.786 1.00 0.00 O ATOM 303 CB LEU A 26 4.178 6.509 2.818 1.00 0.00 C ATOM 304 CG LEU A 26 5.495 5.743 2.940 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.586 4.665 1.871 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.677 6.696 2.842 1.00 0.00 C ATOM 0 H LEU A 26 3.953 5.878 5.275 1.00 0.00 H new ATOM 0 HA LEU A 26 4.520 8.366 3.847 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.364 5.786 2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.184 7.055 1.875 1.00 0.00 H new ATOM 0 HG LEU A 26 5.524 5.260 3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.530 4.130 1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.758 3.966 1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.535 5.126 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.606 6.133 2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.653 7.208 1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.619 7.431 3.645 1.00 0.00 H new ATOM 318 N ASP A 27 1.692 7.861 4.948 1.00 0.00 N ATOM 319 CA ASP A 27 0.295 8.277 4.985 1.00 0.00 C ATOM 320 C ASP A 27 -0.426 7.876 3.702 1.00 0.00 C ATOM 321 O ASP A 27 -1.263 8.618 3.189 1.00 0.00 O ATOM 322 CB ASP A 27 0.196 9.790 5.189 1.00 0.00 C ATOM 323 CG ASP A 27 -1.077 10.196 5.905 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.218 9.860 7.099 1.00 0.00 O ATOM 325 OD2 ASP A 27 -1.932 10.849 5.271 1.00 0.00 O ATOM 0 H ASP A 27 2.045 7.491 5.831 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.186 7.773 5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.057 10.133 5.762 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.239 10.288 4.220 1.00 0.00 H new ATOM 330 N LYS A 28 -0.093 6.698 3.186 1.00 0.00 N ATOM 331 CA LYS A 28 -0.707 6.196 1.962 1.00 0.00 C ATOM 332 C LYS A 28 -0.605 4.677 1.885 1.00 0.00 C ATOM 333 O LYS A 28 0.250 4.069 2.531 1.00 0.00 O ATOM 334 CB LYS A 28 -0.040 6.826 0.737 1.00 0.00 C ATOM 335 CG LYS A 28 1.410 6.413 0.555 1.00 0.00 C ATOM 336 CD LYS A 28 2.074 7.189 -0.570 1.00 0.00 C ATOM 337 CE LYS A 28 3.219 6.403 -1.190 1.00 0.00 C ATOM 338 NZ LYS A 28 2.735 5.415 -2.193 1.00 0.00 N ATOM 0 H LYS A 28 0.600 6.072 3.597 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.762 6.471 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.602 6.550 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.092 7.911 0.823 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.956 6.579 1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.461 5.345 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.336 7.424 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.449 8.138 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.916 7.092 -1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.770 5.884 -0.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.814 4.455 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.741 5.614 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.312 5.485 -3.055 1.00 0.00 H new ATOM 352 N CYS A 29 -1.480 4.069 1.091 1.00 0.00 N ATOM 353 CA CYS A 29 -1.487 2.619 0.929 1.00 0.00 C ATOM 354 C CYS A 29 -0.352 2.169 0.015 1.00 0.00 C ATOM 355 O CYS A 29 0.115 2.930 -0.833 1.00 0.00 O ATOM 356 CB CYS A 29 -2.829 2.155 0.363 1.00 0.00 C ATOM 357 SG CYS A 29 -3.303 2.975 -1.178 1.00 0.00 S ATOM 0 H CYS A 29 -2.193 4.557 0.550 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.340 2.167 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.787 1.079 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.605 2.329 1.108 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.235 3.366 -1.808 1.00 0.00 H new ATOM 363 N MET A 30 0.088 0.928 0.194 1.00 0.00 N ATOM 364 CA MET A 30 1.169 0.376 -0.615 1.00 0.00 C ATOM 365 C MET A 30 0.756 -0.953 -1.240 1.00 0.00 C ATOM 366 O MET A 30 0.190 -1.816 -0.569 1.00 0.00 O ATOM 367 CB MET A 30 2.425 0.185 0.236 1.00 0.00 C ATOM 368 CG MET A 30 2.941 1.473 0.857 1.00 0.00 C ATOM 369 SD MET A 30 3.266 2.754 -0.370 1.00 0.00 S ATOM 370 CE MET A 30 4.998 2.457 -0.718 1.00 0.00 C ATOM 0 H MET A 30 -0.287 0.285 0.892 1.00 0.00 H new ATOM 0 HA MET A 30 1.387 1.082 -1.417 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.211 -0.531 1.030 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.210 -0.250 -0.382 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.211 1.842 1.578 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.857 1.264 1.410 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.407 3.299 -1.276 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.543 2.344 0.219 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.099 1.547 -1.309 1.00 0.00 H new ATOM 380 N ASP A 31 1.044 -1.111 -2.527 1.00 0.00 N ATOM 381 CA ASP A 31 0.704 -2.335 -3.242 1.00 0.00 C ATOM 382 C ASP A 31 1.470 -3.526 -2.676 1.00 0.00 C ATOM 383 O ASP A 31 2.683 -3.457 -2.473 1.00 0.00 O ATOM 384 CB ASP A 31 1.006 -2.181 -4.733 1.00 0.00 C ATOM 385 CG ASP A 31 2.273 -1.390 -4.989 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.243 -0.152 -4.827 1.00 0.00 O ATOM 387 OD2 ASP A 31 3.296 -2.009 -5.350 1.00 0.00 O ATOM 0 H ASP A 31 1.512 -0.406 -3.097 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.363 -2.517 -3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.100 -3.168 -5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.167 -1.685 -5.221 1.00 0.00 H new ATOM 392 N CYS A 32 0.755 -4.616 -2.421 1.00 0.00 N ATOM 393 CA CYS A 32 1.368 -5.822 -1.875 1.00 0.00 C ATOM 394 C CYS A 32 2.591 -6.228 -2.692 1.00 0.00 C ATOM 395 O CYS A 32 3.586 -6.701 -2.145 1.00 0.00 O ATOM 396 CB CYS A 32 0.355 -6.967 -1.849 1.00 0.00 C ATOM 397 SG CYS A 32 -0.618 -7.058 -0.327 1.00 0.00 S ATOM 0 H CYS A 32 -0.249 -4.690 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 32 1.689 -5.607 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.323 -6.857 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.885 -7.910 -1.986 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.447 -8.056 -0.401 1.00 0.00 H new ATOM 403 N ALA A 33 2.507 -6.041 -4.005 1.00 0.00 N ATOM 404 CA ALA A 33 3.606 -6.387 -4.898 1.00 0.00 C ATOM 405 C ALA A 33 4.949 -5.983 -4.297 1.00 0.00 C ATOM 406 O ALA A 33 5.979 -6.589 -4.593 1.00 0.00 O ATOM 407 CB ALA A 33 3.413 -5.727 -6.254 1.00 0.00 C ATOM 0 H ALA A 33 1.689 -5.652 -4.474 1.00 0.00 H new ATOM 0 HA ALA A 33 3.607 -7.469 -5.030 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.241 -5.994 -6.910 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.476 -6.068 -6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.383 -4.644 -6.131 1.00 0.00 H new ATOM 413 N SER A 34 4.930 -4.956 -3.454 1.00 0.00 N ATOM 414 CA SER A 34 6.147 -4.469 -2.815 1.00 0.00 C ATOM 415 C SER A 34 6.534 -5.355 -1.635 1.00 0.00 C ATOM 416 O SER A 34 7.715 -5.601 -1.391 1.00 0.00 O ATOM 417 CB SER A 34 5.957 -3.026 -2.344 1.00 0.00 C ATOM 418 OG SER A 34 5.410 -2.220 -3.373 1.00 0.00 O ATOM 0 H SER A 34 4.085 -4.445 -3.197 1.00 0.00 H new ATOM 0 HA SER A 34 6.952 -4.502 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.299 -3.008 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.915 -2.615 -2.027 1.00 0.00 H new ATOM 0 HG SER A 34 4.468 -2.455 -3.507 1.00 0.00 H new ATOM 424 N CYS A 35 5.530 -5.831 -0.907 1.00 0.00 N ATOM 425 CA CYS A 35 5.763 -6.689 0.249 1.00 0.00 C ATOM 426 C CYS A 35 6.193 -8.085 -0.189 1.00 0.00 C ATOM 427 O CYS A 35 6.958 -8.756 0.504 1.00 0.00 O ATOM 428 CB CYS A 35 4.502 -6.777 1.109 1.00 0.00 C ATOM 429 SG CYS A 35 3.217 -7.852 0.428 1.00 0.00 S ATOM 0 H CYS A 35 4.547 -5.637 -1.097 1.00 0.00 H new ATOM 0 HA CYS A 35 6.566 -6.249 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.776 -7.139 2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.092 -5.775 1.237 1.00 0.00 H new ATOM 0 HG CYS A 35 3.232 -7.778 -0.870 1.00 0.00 H new ATOM 435 N ARG A 36 5.694 -8.518 -1.342 1.00 0.00 N ATOM 436 CA ARG A 36 6.024 -9.836 -1.871 1.00 0.00 C ATOM 437 C ARG A 36 7.533 -10.061 -1.867 1.00 0.00 C ATOM 438 O ARG A 36 8.010 -11.132 -1.492 1.00 0.00 O ATOM 439 CB ARG A 36 5.478 -9.990 -3.292 1.00 0.00 C ATOM 440 CG ARG A 36 4.057 -10.526 -3.344 1.00 0.00 C ATOM 441 CD ARG A 36 4.037 -12.046 -3.387 1.00 0.00 C ATOM 442 NE ARG A 36 4.294 -12.635 -2.076 1.00 0.00 N ATOM 443 CZ ARG A 36 4.477 -13.935 -1.876 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.431 -14.779 -2.898 1.00 0.00 N ATOM 445 NH2 ARG A 36 4.706 -14.395 -0.653 1.00 0.00 N ATOM 0 H ARG A 36 5.060 -7.975 -1.928 1.00 0.00 H new ATOM 0 HA ARG A 36 5.561 -10.584 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.510 -9.022 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.131 -10.660 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.503 -10.178 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.549 -10.129 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.068 -12.385 -3.753 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.787 -12.398 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 36 4.335 -12.013 -1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.255 -14.430 -3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.572 -15.777 -2.742 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.742 -13.750 0.136 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.846 -15.394 -0.502 1.00 0.00 H new ATOM 459 N ALA A 37 8.279 -9.045 -2.287 1.00 0.00 N ATOM 460 CA ALA A 37 9.733 -9.131 -2.331 1.00 0.00 C ATOM 461 C ALA A 37 10.353 -8.616 -1.036 1.00 0.00 C ATOM 462 O ALA A 37 11.307 -9.198 -0.519 1.00 0.00 O ATOM 463 CB ALA A 37 10.273 -8.354 -3.522 1.00 0.00 C ATOM 0 H ALA A 37 7.900 -8.152 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 37 10.006 -10.180 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.360 -8.427 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.865 -8.770 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.982 -7.307 -3.436 1.00 0.00 H new ATOM 469 N ARG A 38 9.805 -7.522 -0.518 1.00 0.00 N ATOM 470 CA ARG A 38 10.306 -6.928 0.716 1.00 0.00 C ATOM 471 C ARG A 38 9.276 -7.050 1.835 1.00 0.00 C ATOM 472 O ARG A 38 8.501 -6.131 2.102 1.00 0.00 O ATOM 473 CB ARG A 38 10.659 -5.456 0.491 1.00 0.00 C ATOM 474 CG ARG A 38 11.108 -5.147 -0.927 1.00 0.00 C ATOM 475 CD ARG A 38 11.036 -3.657 -1.222 1.00 0.00 C ATOM 476 NE ARG A 38 12.035 -3.244 -2.204 1.00 0.00 N ATOM 477 CZ ARG A 38 12.339 -1.976 -2.454 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.725 -1.001 -1.797 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.260 -1.680 -3.363 1.00 0.00 N ATOM 0 H ARG A 38 9.014 -7.029 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 38 11.205 -7.469 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.790 -4.842 0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.451 -5.171 1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 38 12.130 -5.499 -1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.481 -5.690 -1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.041 -3.408 -1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.183 -3.097 -0.298 1.00 0.00 H new ATOM 0 HE ARG A 38 12.526 -3.969 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.017 -1.224 -1.097 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.961 -0.028 -1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.735 -2.427 -3.870 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.493 -0.706 -3.554 1.00 0.00 H new ATOM 493 N PRO A 39 9.266 -8.211 2.506 1.00 0.00 N ATOM 494 CA PRO A 39 8.336 -8.482 3.606 1.00 0.00 C ATOM 495 C PRO A 39 8.652 -7.655 4.848 1.00 0.00 C ATOM 496 O PRO A 39 7.830 -7.542 5.757 1.00 0.00 O ATOM 497 CB PRO A 39 8.544 -9.971 3.889 1.00 0.00 C ATOM 498 CG PRO A 39 9.929 -10.257 3.418 1.00 0.00 C ATOM 499 CD PRO A 39 10.161 -9.350 2.241 1.00 0.00 C ATOM 0 HA PRO A 39 7.310 -8.224 3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.434 -10.191 4.951 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.812 -10.581 3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.657 -10.067 4.207 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.036 -11.303 3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.203 -9.036 2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.917 -9.843 1.300 1.00 0.00 H new ATOM 507 N HIS A 40 9.849 -7.078 4.880 1.00 0.00 N ATOM 508 CA HIS A 40 10.274 -6.260 6.011 1.00 0.00 C ATOM 509 C HIS A 40 9.752 -4.832 5.875 1.00 0.00 C ATOM 510 O HIS A 40 10.434 -3.875 6.240 1.00 0.00 O ATOM 511 CB HIS A 40 11.799 -6.250 6.116 1.00 0.00 C ATOM 512 CG HIS A 40 12.387 -7.592 6.426 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.387 -8.140 7.691 1.00 0.00 N ATOM 514 CD2 HIS A 40 12.994 -8.499 5.625 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.971 -9.325 7.656 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.348 -9.566 6.413 1.00 0.00 N ATOM 0 H HIS A 40 10.542 -7.162 4.136 1.00 0.00 H new ATOM 0 HA HIS A 40 9.858 -6.696 6.919 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.217 -5.887 5.177 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.097 -5.544 6.891 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.167 -8.401 4.564 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.115 -9.984 8.499 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.825 -10.408 6.091 1.00 0.00 H new ATOM 524 N SER A 41 8.540 -4.698 5.347 1.00 0.00 N ATOM 525 CA SER A 41 7.929 -3.388 5.158 1.00 0.00 C ATOM 526 C SER A 41 7.219 -2.931 6.429 1.00 0.00 C ATOM 527 O SER A 41 6.590 -3.730 7.123 1.00 0.00 O ATOM 528 CB SER A 41 6.938 -3.426 3.993 1.00 0.00 C ATOM 529 OG SER A 41 7.597 -3.719 2.773 1.00 0.00 O ATOM 0 H SER A 41 7.962 -5.481 5.042 1.00 0.00 H new ATOM 0 HA SER A 41 8.721 -2.676 4.928 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.173 -4.178 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.428 -2.466 3.913 1.00 0.00 H new ATOM 0 HG SER A 41 7.709 -4.689 2.687 1.00 0.00 H new ATOM 535 N ASP A 42 7.326 -1.641 6.728 1.00 0.00 N ATOM 536 CA ASP A 42 6.694 -1.077 7.915 1.00 0.00 C ATOM 537 C ASP A 42 5.174 -1.110 7.790 1.00 0.00 C ATOM 538 O ASP A 42 4.468 -1.401 8.755 1.00 0.00 O ATOM 539 CB ASP A 42 7.169 0.360 8.136 1.00 0.00 C ATOM 540 CG ASP A 42 8.615 0.430 8.584 1.00 0.00 C ATOM 541 OD1 ASP A 42 9.482 -0.128 7.879 1.00 0.00 O ATOM 542 OD2 ASP A 42 8.882 1.042 9.640 1.00 0.00 O ATOM 0 H ASP A 42 7.844 -0.966 6.165 1.00 0.00 H new ATOM 0 HA ASP A 42 6.982 -1.684 8.773 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.051 0.925 7.211 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.536 0.837 8.884 1.00 0.00 H new ATOM 547 N PHE A 43 4.678 -0.809 6.594 1.00 0.00 N ATOM 548 CA PHE A 43 3.241 -0.802 6.343 1.00 0.00 C ATOM 549 C PHE A 43 2.666 -2.212 6.439 1.00 0.00 C ATOM 550 O PHE A 43 1.450 -2.394 6.513 1.00 0.00 O ATOM 551 CB PHE A 43 2.946 -0.211 4.963 1.00 0.00 C ATOM 552 CG PHE A 43 3.992 -0.537 3.935 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.901 -1.694 3.177 1.00 0.00 C ATOM 554 CD2 PHE A 43 5.067 0.312 3.728 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.862 -1.996 2.230 1.00 0.00 C ATOM 556 CE2 PHE A 43 6.030 0.015 2.782 1.00 0.00 C ATOM 557 CZ PHE A 43 5.928 -1.141 2.034 1.00 0.00 C ATOM 0 H PHE A 43 5.249 -0.567 5.784 1.00 0.00 H new ATOM 0 HA PHE A 43 2.767 -0.183 7.104 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.981 -0.580 4.617 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.860 0.872 5.051 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.070 -2.367 3.328 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.154 1.216 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.779 -2.900 1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.862 0.687 2.628 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.681 -1.376 1.297 1.00 0.00 H new ATOM 567 N CYS A 44 3.548 -3.206 6.435 1.00 0.00 N ATOM 568 CA CYS A 44 3.128 -4.600 6.520 1.00 0.00 C ATOM 569 C CYS A 44 3.191 -5.100 7.960 1.00 0.00 C ATOM 570 O CYS A 44 2.451 -6.005 8.347 1.00 0.00 O ATOM 571 CB CYS A 44 4.009 -5.474 5.626 1.00 0.00 C ATOM 572 SG CYS A 44 3.417 -5.619 3.924 1.00 0.00 S ATOM 0 H CYS A 44 4.557 -3.072 6.374 1.00 0.00 H new ATOM 0 HA CYS A 44 2.096 -4.665 6.177 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.018 -5.063 5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.076 -6.471 6.062 1.00 0.00 H new ATOM 0 HG CYS A 44 3.304 -6.875 3.610 1.00 0.00 H new ATOM 578 N LEU A 45 4.079 -4.505 8.749 1.00 0.00 N ATOM 579 CA LEU A 45 4.240 -4.891 10.147 1.00 0.00 C ATOM 580 C LEU A 45 3.175 -4.234 11.019 1.00 0.00 C ATOM 581 O LEU A 45 2.529 -4.894 11.832 1.00 0.00 O ATOM 582 CB LEU A 45 5.633 -4.505 10.646 1.00 0.00 C ATOM 583 CG LEU A 45 6.109 -5.208 11.917 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.439 -6.665 11.630 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.317 -4.492 12.503 1.00 0.00 C ATOM 0 H LEU A 45 4.698 -3.754 8.445 1.00 0.00 H new ATOM 0 HA LEU A 45 4.123 -5.973 10.215 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.351 -4.709 9.852 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.649 -3.429 10.822 1.00 0.00 H new ATOM 0 HG LEU A 45 5.302 -5.177 12.649 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.776 -7.149 12.547 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.549 -7.173 11.257 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.228 -6.718 10.880 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.642 -5.007 13.407 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.128 -4.491 11.775 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.048 -3.464 12.747 1.00 0.00 H new ATOM 597 N GLY A 46 2.995 -2.928 10.842 1.00 0.00 N ATOM 598 CA GLY A 46 2.006 -2.203 11.618 1.00 0.00 C ATOM 599 C GLY A 46 0.586 -2.545 11.212 1.00 0.00 C ATOM 600 O GLY A 46 -0.361 -2.273 11.951 1.00 0.00 O ATOM 0 H GLY A 46 3.517 -2.360 10.175 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.142 -2.428 12.676 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.167 -1.132 11.497 1.00 0.00 H new ATOM 604 N CYS A 47 0.437 -3.140 10.034 1.00 0.00 N ATOM 605 CA CYS A 47 -0.878 -3.516 9.528 1.00 0.00 C ATOM 606 C CYS A 47 -1.323 -4.853 10.113 1.00 0.00 C ATOM 607 O CYS A 47 -2.420 -4.969 10.658 1.00 0.00 O ATOM 608 CB CYS A 47 -0.858 -3.595 8.001 1.00 0.00 C ATOM 609 SG CYS A 47 -1.266 -2.039 7.176 1.00 0.00 S ATOM 0 H CYS A 47 1.211 -3.372 9.411 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.590 -2.750 9.835 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.132 -3.917 7.677 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.563 -4.361 7.678 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.215 -1.586 6.559 1.00 0.00 H new