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 30 MET CE :methyl 178:sc=-0.00108 (180deg=0) USER MOD Set 1.2: A 34 SER OG : rot -110:sc=-0.00273 USER MOD Set 2.1: A 21 SER OG : rot 164:sc= 0.548 USER MOD Set 2.2: A 44 CYS SG : rot 77:sc= 0.694 USER MOD Single : A 20 SER OG : rot 26:sc= -0.171 USER MOD Single : A 23 SER OG : rot -60:sc= -0.217 USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.763) USER MOD Single : A 29 CYS SG : rot 28:sc= 0.0616 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -52:sc= -0.981 USER MOD Single : A 40 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=-0.21) USER MOD Single : A 41 SER OG : rot -158:sc= 0.752 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.534 -4.310 -0.689 1.00 0.00 N ATOM 221 CA SER A 20 -2.502 -3.356 -0.300 1.00 0.00 C ATOM 222 C SER A 20 -2.497 -3.147 1.211 1.00 0.00 C ATOM 223 O SER A 20 -3.403 -3.594 1.914 1.00 0.00 O ATOM 224 CB SER A 20 -2.720 -2.019 -1.010 1.00 0.00 C ATOM 225 OG SER A 20 -2.848 -2.199 -2.410 1.00 0.00 O ATOM 0 HA SER A 20 -1.535 -3.763 -0.596 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.616 -1.538 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.883 -1.352 -0.801 1.00 0.00 H new ATOM 0 HG SER A 20 -3.181 -3.102 -2.595 1.00 0.00 H new ATOM 231 N SER A 21 -1.468 -2.465 1.705 1.00 0.00 N ATOM 232 CA SER A 21 -1.341 -2.200 3.133 1.00 0.00 C ATOM 233 C SER A 21 -1.067 -0.721 3.388 1.00 0.00 C ATOM 234 O SER A 21 -0.155 -0.137 2.802 1.00 0.00 O ATOM 235 CB SER A 21 -0.219 -3.049 3.733 1.00 0.00 C ATOM 236 OG SER A 21 -0.489 -4.432 3.581 1.00 0.00 O ATOM 0 H SER A 21 -0.710 -2.086 1.137 1.00 0.00 H new ATOM 0 HA SER A 21 -2.283 -2.465 3.612 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.726 -2.804 3.248 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.105 -2.812 4.791 1.00 0.00 H new ATOM 0 HG SER A 21 0.334 -4.944 3.725 1.00 0.00 H new ATOM 242 N TRP A 22 -1.863 -0.122 4.267 1.00 0.00 N ATOM 243 CA TRP A 22 -1.707 1.289 4.600 1.00 0.00 C ATOM 244 C TRP A 22 -0.357 1.547 5.261 1.00 0.00 C ATOM 245 O TRP A 22 0.145 0.712 6.013 1.00 0.00 O ATOM 246 CB TRP A 22 -2.837 1.743 5.526 1.00 0.00 C ATOM 247 CG TRP A 22 -2.751 3.192 5.902 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.605 3.705 7.159 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.809 4.312 5.012 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.568 5.078 7.104 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.690 5.475 5.799 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.947 4.447 3.628 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.707 6.753 5.246 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.964 5.716 3.081 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.843 6.855 3.888 1.00 0.00 C ATOM 0 H TRP A 22 -2.622 -0.591 4.761 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.752 1.862 3.674 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.794 1.558 5.038 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.819 1.138 6.433 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.530 3.119 8.063 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.466 5.700 7.906 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.039 3.575 2.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.616 7.632 5.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.072 5.832 2.013 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.857 7.833 3.429 1.00 0.00 H new ATOM 266 N SER A 23 0.226 2.707 4.975 1.00 0.00 N ATOM 267 CA SER A 23 1.520 3.072 5.540 1.00 0.00 C ATOM 268 C SER A 23 1.431 4.397 6.290 1.00 0.00 C ATOM 269 O SER A 23 1.239 5.453 5.687 1.00 0.00 O ATOM 270 CB SER A 23 2.573 3.168 4.434 1.00 0.00 C ATOM 271 OG SER A 23 3.876 2.965 4.952 1.00 0.00 O ATOM 0 H SER A 23 -0.177 3.410 4.356 1.00 0.00 H new ATOM 0 HA SER A 23 1.814 2.295 6.246 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.365 2.425 3.664 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.516 4.147 3.957 1.00 0.00 H new ATOM 0 HG SER A 23 4.070 3.648 5.627 1.00 0.00 H new ATOM 277 N ALA A 24 1.571 4.333 7.610 1.00 0.00 N ATOM 278 CA ALA A 24 1.509 5.527 8.443 1.00 0.00 C ATOM 279 C ALA A 24 2.690 6.452 8.167 1.00 0.00 C ATOM 280 O ALA A 24 2.523 7.665 8.036 1.00 0.00 O ATOM 281 CB ALA A 24 1.470 5.142 9.915 1.00 0.00 C ATOM 0 H ALA A 24 1.728 3.467 8.125 1.00 0.00 H new ATOM 0 HA ALA A 24 0.594 6.066 8.195 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.424 6.044 10.526 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.590 4.528 10.107 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.368 4.578 10.168 1.00 0.00 H new ATOM 287 N ASP A 25 3.881 5.871 8.080 1.00 0.00 N ATOM 288 CA ASP A 25 5.091 6.644 7.819 1.00 0.00 C ATOM 289 C ASP A 25 4.999 7.360 6.476 1.00 0.00 C ATOM 290 O ASP A 25 5.146 8.580 6.399 1.00 0.00 O ATOM 291 CB ASP A 25 6.319 5.732 7.843 1.00 0.00 C ATOM 292 CG ASP A 25 7.570 6.458 8.296 1.00 0.00 C ATOM 293 OD1 ASP A 25 7.701 7.662 7.991 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.419 5.822 8.955 1.00 0.00 O ATOM 0 H ASP A 25 4.035 4.868 8.186 1.00 0.00 H new ATOM 0 HA ASP A 25 5.190 7.394 8.604 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.130 4.890 8.509 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.482 5.320 6.847 1.00 0.00 H new ATOM 299 N LEU A 26 4.756 6.593 5.418 1.00 0.00 N ATOM 300 CA LEU A 26 4.645 7.154 4.076 1.00 0.00 C ATOM 301 C LEU A 26 3.330 7.907 3.907 1.00 0.00 C ATOM 302 O LEU A 26 3.240 8.852 3.123 1.00 0.00 O ATOM 303 CB LEU A 26 4.749 6.044 3.028 1.00 0.00 C ATOM 304 CG LEU A 26 5.939 5.095 3.171 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.840 3.958 2.166 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.248 5.851 2.996 1.00 0.00 C ATOM 0 H LEU A 26 4.632 5.582 5.464 1.00 0.00 H new ATOM 0 HA LEU A 26 5.465 7.858 3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.833 5.454 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.795 6.506 2.042 1.00 0.00 H new ATOM 0 HG LEU A 26 5.920 4.668 4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.696 3.293 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.920 3.399 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.833 4.366 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.084 5.160 3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.276 6.306 2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.323 6.629 3.755 1.00 0.00 H new ATOM 318 N ASP A 27 2.312 7.483 4.649 1.00 0.00 N ATOM 319 CA ASP A 27 1.002 8.119 4.584 1.00 0.00 C ATOM 320 C ASP A 27 0.297 7.779 3.274 1.00 0.00 C ATOM 321 O ASP A 27 -0.379 8.622 2.683 1.00 0.00 O ATOM 322 CB ASP A 27 1.140 9.636 4.724 1.00 0.00 C ATOM 323 CG ASP A 27 -0.091 10.276 5.335 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.161 10.358 6.579 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.985 10.694 4.569 1.00 0.00 O ATOM 0 H ASP A 27 2.370 6.702 5.302 1.00 0.00 H new ATOM 0 HA ASP A 27 0.400 7.739 5.409 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.009 9.863 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.324 10.073 3.743 1.00 0.00 H new ATOM 330 N LYS A 28 0.459 6.540 2.825 1.00 0.00 N ATOM 331 CA LYS A 28 -0.161 6.087 1.586 1.00 0.00 C ATOM 332 C LYS A 28 -0.349 4.573 1.593 1.00 0.00 C ATOM 333 O LYS A 28 0.079 3.889 2.524 1.00 0.00 O ATOM 334 CB LYS A 28 0.692 6.499 0.384 1.00 0.00 C ATOM 335 CG LYS A 28 2.135 6.033 0.474 1.00 0.00 C ATOM 336 CD LYS A 28 2.950 6.508 -0.717 1.00 0.00 C ATOM 337 CE LYS A 28 2.879 5.519 -1.871 1.00 0.00 C ATOM 338 NZ LYS A 28 1.733 5.806 -2.778 1.00 0.00 N ATOM 0 H LYS A 28 1.015 5.830 3.301 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.141 6.557 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.244 6.095 -0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.675 7.585 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.582 6.408 1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.164 4.945 0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.583 7.480 -1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.989 6.645 -0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.809 5.556 -2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.786 4.507 -1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.115 4.971 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.193 6.615 -2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.090 6.033 -3.728 1.00 0.00 H new ATOM 352 N CYS A 29 -0.991 4.056 0.551 1.00 0.00 N ATOM 353 CA CYS A 29 -1.235 2.623 0.438 1.00 0.00 C ATOM 354 C CYS A 29 -0.122 1.942 -0.351 1.00 0.00 C ATOM 355 O CYS A 29 0.366 2.480 -1.345 1.00 0.00 O ATOM 356 CB CYS A 29 -2.584 2.366 -0.235 1.00 0.00 C ATOM 357 SG CYS A 29 -2.757 3.139 -1.860 1.00 0.00 S ATOM 0 H CYS A 29 -1.352 4.608 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.252 2.202 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.727 1.290 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.378 2.732 0.416 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.585 3.261 -2.410 1.00 0.00 H new ATOM 363 N MET A 30 0.277 0.757 0.100 1.00 0.00 N ATOM 364 CA MET A 30 1.334 0.003 -0.565 1.00 0.00 C ATOM 365 C MET A 30 0.782 -1.275 -1.187 1.00 0.00 C ATOM 366 O MET A 30 0.212 -2.118 -0.493 1.00 0.00 O ATOM 367 CB MET A 30 2.447 -0.338 0.428 1.00 0.00 C ATOM 368 CG MET A 30 3.079 0.883 1.077 1.00 0.00 C ATOM 369 SD MET A 30 3.717 2.059 -0.131 1.00 0.00 S ATOM 370 CE MET A 30 5.397 1.470 -0.323 1.00 0.00 C ATOM 0 H MET A 30 -0.115 0.298 0.922 1.00 0.00 H new ATOM 0 HA MET A 30 1.744 0.624 -1.361 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.042 -0.984 1.207 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.221 -0.906 -0.088 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.340 1.379 1.706 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.890 0.563 1.731 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.912 2.076 -1.068 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.920 1.545 0.630 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.383 0.430 -0.648 1.00 0.00 H new ATOM 380 N ASP A 31 0.953 -1.413 -2.497 1.00 0.00 N ATOM 381 CA ASP A 31 0.472 -2.589 -3.212 1.00 0.00 C ATOM 382 C ASP A 31 1.148 -3.854 -2.693 1.00 0.00 C ATOM 383 O ASP A 31 2.295 -3.819 -2.245 1.00 0.00 O ATOM 384 CB ASP A 31 0.726 -2.439 -4.713 1.00 0.00 C ATOM 385 CG ASP A 31 -0.006 -1.253 -5.308 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.119 -0.943 -4.834 1.00 0.00 O ATOM 387 OD2 ASP A 31 0.534 -0.634 -6.248 1.00 0.00 O ATOM 0 H ASP A 31 1.422 -0.724 -3.086 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.601 -2.675 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.796 -2.327 -4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.413 -3.349 -5.224 1.00 0.00 H new ATOM 392 N CYS A 32 0.430 -4.970 -2.755 1.00 0.00 N ATOM 393 CA CYS A 32 0.959 -6.247 -2.289 1.00 0.00 C ATOM 394 C CYS A 32 2.362 -6.487 -2.839 1.00 0.00 C ATOM 395 O CYS A 32 3.267 -6.885 -2.106 1.00 0.00 O ATOM 396 CB CYS A 32 0.033 -7.390 -2.707 1.00 0.00 C ATOM 397 SG CYS A 32 -1.283 -7.745 -1.519 1.00 0.00 S ATOM 0 H CYS A 32 -0.520 -5.016 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 32 1.015 -6.214 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.417 -7.146 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.629 -8.291 -2.853 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.014 -8.724 -1.962 1.00 0.00 H new ATOM 403 N ALA A 33 2.534 -6.243 -4.134 1.00 0.00 N ATOM 404 CA ALA A 33 3.827 -6.432 -4.781 1.00 0.00 C ATOM 405 C ALA A 33 4.954 -5.841 -3.940 1.00 0.00 C ATOM 406 O ALA A 33 6.064 -6.372 -3.913 1.00 0.00 O ATOM 407 CB ALA A 33 3.818 -5.807 -6.169 1.00 0.00 C ATOM 0 H ALA A 33 1.795 -5.914 -4.755 1.00 0.00 H new ATOM 0 HA ALA A 33 4.005 -7.503 -4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.789 -5.955 -6.641 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.044 -6.278 -6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.614 -4.739 -6.086 1.00 0.00 H new ATOM 413 N SER A 34 4.661 -4.740 -3.257 1.00 0.00 N ATOM 414 CA SER A 34 5.651 -4.074 -2.418 1.00 0.00 C ATOM 415 C SER A 34 6.112 -4.992 -1.289 1.00 0.00 C ATOM 416 O SER A 34 7.285 -4.994 -0.916 1.00 0.00 O ATOM 417 CB SER A 34 5.074 -2.782 -1.838 1.00 0.00 C ATOM 418 OG SER A 34 6.093 -1.822 -1.617 1.00 0.00 O ATOM 0 H SER A 34 3.746 -4.290 -3.268 1.00 0.00 H new ATOM 0 HA SER A 34 6.513 -3.830 -3.039 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.328 -2.375 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.563 -2.997 -0.899 1.00 0.00 H new ATOM 0 HG SER A 34 6.228 -1.704 -0.654 1.00 0.00 H new ATOM 424 N CYS A 35 5.179 -5.769 -0.750 1.00 0.00 N ATOM 425 CA CYS A 35 5.487 -6.691 0.337 1.00 0.00 C ATOM 426 C CYS A 35 6.069 -7.994 -0.203 1.00 0.00 C ATOM 427 O CYS A 35 6.912 -8.621 0.438 1.00 0.00 O ATOM 428 CB CYS A 35 4.231 -6.981 1.159 1.00 0.00 C ATOM 429 SG CYS A 35 3.096 -8.157 0.383 1.00 0.00 S ATOM 0 H CYS A 35 4.204 -5.779 -1.048 1.00 0.00 H new ATOM 0 HA CYS A 35 6.232 -6.221 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.529 -7.369 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.702 -6.045 1.337 1.00 0.00 H new ATOM 0 HG CYS A 35 2.834 -7.771 -0.831 1.00 0.00 H new ATOM 435 N ARG A 36 5.611 -8.395 -1.384 1.00 0.00 N ATOM 436 CA ARG A 36 6.084 -9.625 -2.009 1.00 0.00 C ATOM 437 C ARG A 36 7.609 -9.662 -2.052 1.00 0.00 C ATOM 438 O ARG A 36 8.226 -10.656 -1.673 1.00 0.00 O ATOM 439 CB ARG A 36 5.520 -9.752 -3.425 1.00 0.00 C ATOM 440 CG ARG A 36 4.185 -10.476 -3.486 1.00 0.00 C ATOM 441 CD ARG A 36 3.057 -9.613 -2.944 1.00 0.00 C ATOM 442 NE ARG A 36 1.758 -10.269 -3.065 1.00 0.00 N ATOM 443 CZ ARG A 36 1.285 -11.134 -2.174 1.00 0.00 C ATOM 444 NH1 ARG A 36 2.001 -11.444 -1.102 1.00 0.00 N ATOM 445 NH2 ARG A 36 0.094 -11.689 -2.354 1.00 0.00 N ATOM 0 H ARG A 36 4.913 -7.887 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 36 5.734 -10.465 -1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.403 -8.756 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.240 -10.283 -4.048 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.968 -10.755 -4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.245 -11.401 -2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.250 -9.381 -1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.036 -8.665 -3.482 1.00 0.00 H new ATOM 0 HE ARG A 36 1.182 -10.051 -3.878 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.917 -11.018 -0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.636 -12.108 -0.419 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.460 -11.452 -3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.268 -12.353 -1.669 1.00 0.00 H new ATOM 459 N ALA A 37 8.209 -8.570 -2.516 1.00 0.00 N ATOM 460 CA ALA A 37 9.660 -8.477 -2.607 1.00 0.00 C ATOM 461 C ALA A 37 10.256 -7.918 -1.319 1.00 0.00 C ATOM 462 O ALA A 37 11.305 -8.373 -0.861 1.00 0.00 O ATOM 463 CB ALA A 37 10.060 -7.614 -3.794 1.00 0.00 C ATOM 0 H ALA A 37 7.712 -7.738 -2.834 1.00 0.00 H new ATOM 0 HA ALA A 37 10.055 -9.482 -2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.147 -7.553 -3.850 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.674 -8.057 -4.712 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.646 -6.613 -3.672 1.00 0.00 H new ATOM 469 N ARG A 38 9.582 -6.930 -0.741 1.00 0.00 N ATOM 470 CA ARG A 38 10.047 -6.308 0.493 1.00 0.00 C ATOM 471 C ARG A 38 9.141 -6.679 1.664 1.00 0.00 C ATOM 472 O ARG A 38 8.227 -5.940 2.031 1.00 0.00 O ATOM 473 CB ARG A 38 10.098 -4.787 0.335 1.00 0.00 C ATOM 474 CG ARG A 38 10.377 -4.331 -1.088 1.00 0.00 C ATOM 475 CD ARG A 38 10.855 -2.888 -1.127 1.00 0.00 C ATOM 476 NE ARG A 38 12.166 -2.729 -0.504 1.00 0.00 N ATOM 477 CZ ARG A 38 13.307 -3.058 -1.099 1.00 0.00 C ATOM 478 NH1 ARG A 38 13.298 -3.561 -2.325 1.00 0.00 N ATOM 479 NH2 ARG A 38 14.461 -2.883 -0.467 1.00 0.00 N ATOM 0 H ARG A 38 8.712 -6.543 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 38 11.051 -6.678 0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.149 -4.364 0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.869 -4.388 0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.131 -4.977 -1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.472 -4.432 -1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.902 -2.550 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.131 -2.252 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 38 12.208 -2.344 0.440 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.413 -3.696 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.176 -3.813 -2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.472 -2.496 0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.337 -3.136 -0.925 1.00 0.00 H new ATOM 493 N PRO A 39 9.399 -7.851 2.263 1.00 0.00 N ATOM 494 CA PRO A 39 8.618 -8.346 3.401 1.00 0.00 C ATOM 495 C PRO A 39 8.859 -7.533 4.668 1.00 0.00 C ATOM 496 O PRO A 39 8.013 -7.492 5.561 1.00 0.00 O ATOM 497 CB PRO A 39 9.124 -9.780 3.581 1.00 0.00 C ATOM 498 CG PRO A 39 10.500 -9.770 3.011 1.00 0.00 C ATOM 499 CD PRO A 39 10.472 -8.782 1.877 1.00 0.00 C ATOM 0 HA PRO A 39 7.545 -8.277 3.220 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.133 -10.068 4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.485 -10.494 3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.232 -9.479 3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.783 -10.762 2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.428 -8.270 1.766 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.259 -9.269 0.925 1.00 0.00 H new ATOM 507 N HIS A 40 10.019 -6.887 4.739 1.00 0.00 N ATOM 508 CA HIS A 40 10.370 -6.073 5.897 1.00 0.00 C ATOM 509 C HIS A 40 9.739 -4.688 5.800 1.00 0.00 C ATOM 510 O HIS A 40 10.382 -3.680 6.095 1.00 0.00 O ATOM 511 CB HIS A 40 11.890 -5.947 6.016 1.00 0.00 C ATOM 512 CG HIS A 40 12.534 -7.104 6.716 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.131 -7.553 7.956 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.557 -7.907 6.341 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.880 -8.580 8.314 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.753 -8.815 7.351 1.00 0.00 N ATOM 0 H HIS A 40 10.731 -6.912 4.009 1.00 0.00 H new ATOM 0 HA HIS A 40 9.983 -6.567 6.788 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.318 -5.853 5.018 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.129 -5.029 6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.115 -7.845 5.419 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.793 -9.134 9.237 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.458 -9.552 7.357 1.00 0.00 H new ATOM 524 N SER A 41 8.477 -4.645 5.384 1.00 0.00 N ATOM 525 CA SER A 41 7.761 -3.383 5.243 1.00 0.00 C ATOM 526 C SER A 41 7.122 -2.971 6.566 1.00 0.00 C ATOM 527 O SER A 41 6.610 -3.808 7.309 1.00 0.00 O ATOM 528 CB SER A 41 6.686 -3.500 4.160 1.00 0.00 C ATOM 529 OG SER A 41 7.268 -3.564 2.870 1.00 0.00 O ATOM 0 H SER A 41 7.930 -5.470 5.139 1.00 0.00 H new ATOM 0 HA SER A 41 8.479 -2.617 4.951 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.084 -4.391 4.336 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.013 -2.644 4.217 1.00 0.00 H new ATOM 0 HG SER A 41 6.610 -3.285 2.200 1.00 0.00 H new ATOM 535 N ASP A 42 7.158 -1.674 6.854 1.00 0.00 N ATOM 536 CA ASP A 42 6.583 -1.149 8.087 1.00 0.00 C ATOM 537 C ASP A 42 5.060 -1.125 8.008 1.00 0.00 C ATOM 538 O ASP A 42 4.373 -1.369 9.001 1.00 0.00 O ATOM 539 CB ASP A 42 7.114 0.259 8.362 1.00 0.00 C ATOM 540 CG ASP A 42 8.628 0.320 8.350 1.00 0.00 C ATOM 541 OD1 ASP A 42 9.234 -0.177 7.378 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.208 0.864 9.314 1.00 0.00 O ATOM 0 H ASP A 42 7.579 -0.968 6.251 1.00 0.00 H new ATOM 0 HA ASP A 42 6.876 -1.806 8.906 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.720 0.945 7.613 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.747 0.600 9.330 1.00 0.00 H new ATOM 547 N PHE A 43 4.538 -0.829 6.823 1.00 0.00 N ATOM 548 CA PHE A 43 3.095 -0.772 6.615 1.00 0.00 C ATOM 549 C PHE A 43 2.467 -2.153 6.778 1.00 0.00 C ATOM 550 O PHE A 43 1.252 -2.279 6.935 1.00 0.00 O ATOM 551 CB PHE A 43 2.780 -0.216 5.225 1.00 0.00 C ATOM 552 CG PHE A 43 3.743 -0.672 4.166 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.508 -1.836 3.452 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.883 0.064 3.884 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.392 -2.257 2.476 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.769 -0.352 2.909 1.00 0.00 C ATOM 557 CZ PHE A 43 5.525 -1.515 2.205 1.00 0.00 C ATOM 0 H PHE A 43 5.092 -0.625 5.991 1.00 0.00 H new ATOM 0 HA PHE A 43 2.670 -0.108 7.368 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.771 -0.517 4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.788 0.873 5.267 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.624 -2.421 3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.081 0.973 4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.197 -3.166 1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.652 0.232 2.697 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.218 -1.843 1.445 1.00 0.00 H new ATOM 567 N CYS A 44 3.303 -3.184 6.740 1.00 0.00 N ATOM 568 CA CYS A 44 2.830 -4.557 6.881 1.00 0.00 C ATOM 569 C CYS A 44 3.137 -5.097 8.274 1.00 0.00 C ATOM 570 O CYS A 44 2.460 -6.001 8.765 1.00 0.00 O ATOM 571 CB CYS A 44 3.474 -5.452 5.821 1.00 0.00 C ATOM 572 SG CYS A 44 2.662 -5.385 4.207 1.00 0.00 S ATOM 0 H CYS A 44 4.311 -3.096 6.613 1.00 0.00 H new ATOM 0 HA CYS A 44 1.749 -4.559 6.740 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.518 -5.163 5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.466 -6.482 6.177 1.00 0.00 H new ATOM 0 HG CYS A 44 2.995 -4.285 3.599 1.00 0.00 H new ATOM 578 N LEU A 45 4.164 -4.538 8.906 1.00 0.00 N ATOM 579 CA LEU A 45 4.562 -4.964 10.243 1.00 0.00 C ATOM 580 C LEU A 45 3.662 -4.340 11.305 1.00 0.00 C ATOM 581 O LEU A 45 3.102 -5.040 12.148 1.00 0.00 O ATOM 582 CB LEU A 45 6.020 -4.583 10.508 1.00 0.00 C ATOM 583 CG LEU A 45 6.692 -5.280 11.692 1.00 0.00 C ATOM 584 CD1 LEU A 45 5.971 -4.942 12.988 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.726 -6.786 11.475 1.00 0.00 C ATOM 0 H LEU A 45 4.735 -3.789 8.514 1.00 0.00 H new ATOM 0 HA LEU A 45 4.459 -6.048 10.297 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.599 -4.797 9.610 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.069 -3.506 10.670 1.00 0.00 H new ATOM 0 HG LEU A 45 7.718 -4.921 11.767 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.462 -5.446 13.820 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.999 -3.864 13.149 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.934 -5.273 12.925 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.208 -7.266 12.327 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.708 -7.162 11.374 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.287 -7.010 10.568 1.00 0.00 H new ATOM 597 N GLY A 46 3.525 -3.018 11.256 1.00 0.00 N ATOM 598 CA GLY A 46 2.690 -2.323 12.217 1.00 0.00 C ATOM 599 C GLY A 46 1.221 -2.661 12.060 1.00 0.00 C ATOM 600 O GLY A 46 0.443 -2.536 13.008 1.00 0.00 O ATOM 0 H GLY A 46 3.978 -2.417 10.568 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.013 -2.579 13.226 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.827 -1.248 12.102 1.00 0.00 H new ATOM 604 N CYS A 47 0.839 -3.090 10.863 1.00 0.00 N ATOM 605 CA CYS A 47 -0.549 -3.445 10.584 1.00 0.00 C ATOM 606 C CYS A 47 -0.821 -4.900 10.951 1.00 0.00 C ATOM 607 O CYS A 47 -0.842 -5.775 10.086 1.00 0.00 O ATOM 608 CB CYS A 47 -0.871 -3.210 9.108 1.00 0.00 C ATOM 609 SG CYS A 47 -1.462 -1.541 8.738 1.00 0.00 S ATOM 0 H CYS A 47 1.470 -3.201 10.069 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.191 -2.809 11.193 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.023 -3.407 8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.627 -3.930 8.793 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.705 -1.439 7.465 1.00 0.00 H new