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 21 SER OG : rot 180:sc= -0.11 USER MOD Set 1.2: A 44 CYS SG : rot 65:sc= -2.04 USER MOD Single : A 20 SER OG : rot 23:sc= 0.178 USER MOD Single : A 23 SER OG : rot 180:sc= -0.114 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= -0.651 (180deg=-1.75!) USER MOD Single : A 29 CYS SG : rot 30:sc= 0.0749 USER MOD Single : A 30 MET CE :methyl -171:sc= 0 (180deg=-0.19) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 83:sc= 0.00283 USER MOD Single : A 35 CYS SG : rot -29:sc= 0.126 USER MOD Single : A 40 HIS : no HD1:sc= -0.0125 X(o=-0.013,f=-0.12) USER MOD Single : A 41 SER OG : rot -112:sc= 1.16 USER MOD Single : A 47 CYS SG : rot 121:sc= 0.0065 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.323 -4.633 -0.307 1.00 0.00 N ATOM 221 CA SER A 20 -2.560 -3.436 0.023 1.00 0.00 C ATOM 222 C SER A 20 -2.666 -3.116 1.511 1.00 0.00 C ATOM 223 O SER A 20 -3.568 -3.595 2.197 1.00 0.00 O ATOM 224 CB SER A 20 -3.055 -2.246 -0.802 1.00 0.00 C ATOM 225 OG SER A 20 -3.130 -2.576 -2.178 1.00 0.00 O ATOM 0 HA SER A 20 -1.514 -3.626 -0.216 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.037 -1.935 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.383 -1.399 -0.664 1.00 0.00 H new ATOM 0 HG SER A 20 -3.213 -3.547 -2.277 1.00 0.00 H new ATOM 231 N SER A 21 -1.736 -2.303 2.003 1.00 0.00 N ATOM 232 CA SER A 21 -1.722 -1.922 3.410 1.00 0.00 C ATOM 233 C SER A 21 -1.373 -0.445 3.570 1.00 0.00 C ATOM 234 O SER A 21 -0.491 0.073 2.885 1.00 0.00 O ATOM 235 CB SER A 21 -0.718 -2.781 4.183 1.00 0.00 C ATOM 236 OG SER A 21 0.394 -3.118 3.373 1.00 0.00 O ATOM 0 H SER A 21 -0.983 -1.896 1.448 1.00 0.00 H new ATOM 0 HA SER A 21 -2.720 -2.088 3.815 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.378 -2.242 5.067 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.206 -3.691 4.533 1.00 0.00 H new ATOM 0 HG SER A 21 1.021 -3.665 3.890 1.00 0.00 H new ATOM 242 N TRP A 22 -2.071 0.226 4.478 1.00 0.00 N ATOM 243 CA TRP A 22 -1.836 1.644 4.727 1.00 0.00 C ATOM 244 C TRP A 22 -0.450 1.870 5.320 1.00 0.00 C ATOM 245 O TRP A 22 0.000 1.110 6.178 1.00 0.00 O ATOM 246 CB TRP A 22 -2.904 2.201 5.670 1.00 0.00 C ATOM 247 CG TRP A 22 -2.753 3.667 5.939 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.530 4.260 7.149 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.817 4.726 4.977 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.451 5.623 6.997 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.622 5.934 5.674 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.016 4.770 3.595 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.624 7.171 5.034 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.017 5.998 2.961 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.821 7.185 3.680 1.00 0.00 C ATOM 0 H TRP A 22 -2.804 -0.188 5.054 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.893 2.169 3.774 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.889 2.017 5.241 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.862 1.659 6.615 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.430 3.735 8.087 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.291 6.295 7.748 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.166 3.861 3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.475 8.087 5.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.171 6.044 1.893 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.826 8.129 3.155 1.00 0.00 H new ATOM 266 N SER A 23 0.223 2.919 4.858 1.00 0.00 N ATOM 267 CA SER A 23 1.561 3.242 5.341 1.00 0.00 C ATOM 268 C SER A 23 1.611 4.663 5.892 1.00 0.00 C ATOM 269 O SER A 23 1.711 5.630 5.138 1.00 0.00 O ATOM 270 CB SER A 23 2.584 3.083 4.215 1.00 0.00 C ATOM 271 OG SER A 23 3.883 2.854 4.735 1.00 0.00 O ATOM 0 H SER A 23 -0.136 3.560 4.150 1.00 0.00 H new ATOM 0 HA SER A 23 1.807 2.550 6.146 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.295 2.252 3.571 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.590 3.980 3.595 1.00 0.00 H new ATOM 0 HG SER A 23 4.518 2.754 3.996 1.00 0.00 H new ATOM 277 N ALA A 24 1.540 4.781 7.214 1.00 0.00 N ATOM 278 CA ALA A 24 1.579 6.083 7.868 1.00 0.00 C ATOM 279 C ALA A 24 2.851 6.842 7.506 1.00 0.00 C ATOM 280 O ALA A 24 2.817 8.047 7.256 1.00 0.00 O ATOM 281 CB ALA A 24 1.471 5.920 9.377 1.00 0.00 C ATOM 0 H ALA A 24 1.455 3.990 7.853 1.00 0.00 H new ATOM 0 HA ALA A 24 0.727 6.664 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.502 6.901 9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.531 5.427 9.623 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.303 5.316 9.738 1.00 0.00 H new ATOM 287 N ASP A 25 3.972 6.129 7.480 1.00 0.00 N ATOM 288 CA ASP A 25 5.256 6.735 7.148 1.00 0.00 C ATOM 289 C ASP A 25 5.187 7.451 5.802 1.00 0.00 C ATOM 290 O ASP A 25 5.730 8.545 5.640 1.00 0.00 O ATOM 291 CB ASP A 25 6.354 5.671 7.118 1.00 0.00 C ATOM 292 CG ASP A 25 6.624 5.079 8.487 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.688 4.499 9.078 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.770 5.195 8.968 1.00 0.00 O ATOM 0 H ASP A 25 4.017 5.131 7.685 1.00 0.00 H new ATOM 0 HA ASP A 25 5.493 7.469 7.918 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.066 4.875 6.432 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.272 6.111 6.728 1.00 0.00 H new ATOM 299 N LEU A 26 4.519 6.826 4.839 1.00 0.00 N ATOM 300 CA LEU A 26 4.380 7.402 3.506 1.00 0.00 C ATOM 301 C LEU A 26 2.988 7.995 3.312 1.00 0.00 C ATOM 302 O LEU A 26 2.625 8.404 2.209 1.00 0.00 O ATOM 303 CB LEU A 26 4.648 6.339 2.439 1.00 0.00 C ATOM 304 CG LEU A 26 6.104 5.903 2.278 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.193 4.644 1.429 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.931 7.023 1.663 1.00 0.00 C ATOM 0 H LEU A 26 4.065 5.920 4.956 1.00 0.00 H new ATOM 0 HA LEU A 26 5.113 8.202 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.050 5.459 2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.295 6.718 1.480 1.00 0.00 H new ATOM 0 HG LEU A 26 6.508 5.680 3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.237 4.348 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.634 3.841 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.771 4.839 0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.965 6.695 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.527 7.277 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.894 7.900 2.309 1.00 0.00 H new ATOM 318 N ASP A 27 2.213 8.039 4.390 1.00 0.00 N ATOM 319 CA ASP A 27 0.862 8.585 4.339 1.00 0.00 C ATOM 320 C ASP A 27 0.128 8.103 3.092 1.00 0.00 C ATOM 321 O ASP A 27 -0.630 8.853 2.476 1.00 0.00 O ATOM 322 CB ASP A 27 0.905 10.114 4.362 1.00 0.00 C ATOM 323 CG ASP A 27 -0.462 10.728 4.589 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.030 10.524 5.682 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.964 11.413 3.673 1.00 0.00 O ATOM 0 H ASP A 27 2.497 7.703 5.310 1.00 0.00 H new ATOM 0 HA ASP A 27 0.321 8.232 5.217 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.583 10.444 5.149 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.311 10.477 3.418 1.00 0.00 H new ATOM 330 N LYS A 28 0.359 6.848 2.723 1.00 0.00 N ATOM 331 CA LYS A 28 -0.280 6.264 1.550 1.00 0.00 C ATOM 332 C LYS A 28 -0.338 4.744 1.661 1.00 0.00 C ATOM 333 O LYS A 28 0.384 4.143 2.457 1.00 0.00 O ATOM 334 CB LYS A 28 0.477 6.664 0.281 1.00 0.00 C ATOM 335 CG LYS A 28 1.753 5.872 0.058 1.00 0.00 C ATOM 336 CD LYS A 28 2.280 6.048 -1.356 1.00 0.00 C ATOM 337 CE LYS A 28 3.199 7.255 -1.463 1.00 0.00 C ATOM 338 NZ LYS A 28 4.609 6.910 -1.132 1.00 0.00 N ATOM 0 H LYS A 28 0.985 6.215 3.220 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.300 6.645 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.178 6.531 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.722 7.725 0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.511 6.194 0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.564 4.815 0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.820 5.151 -1.658 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.444 6.164 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.152 7.659 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.849 8.038 -0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.078 7.736 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.624 6.119 -0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.112 6.634 -2.000 1.00 0.00 H new ATOM 352 N CYS A 29 -1.201 4.130 0.860 1.00 0.00 N ATOM 353 CA CYS A 29 -1.354 2.679 0.869 1.00 0.00 C ATOM 354 C CYS A 29 -0.371 2.024 -0.096 1.00 0.00 C ATOM 355 O CYS A 29 -0.159 2.509 -1.207 1.00 0.00 O ATOM 356 CB CYS A 29 -2.786 2.294 0.497 1.00 0.00 C ATOM 357 SG CYS A 29 -3.351 2.981 -1.077 1.00 0.00 S ATOM 0 H CYS A 29 -1.806 4.614 0.196 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.140 2.321 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.859 1.207 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.457 2.627 1.288 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.337 3.121 -1.878 1.00 0.00 H new ATOM 363 N MET A 30 0.227 0.919 0.337 1.00 0.00 N ATOM 364 CA MET A 30 1.189 0.197 -0.489 1.00 0.00 C ATOM 365 C MET A 30 0.585 -1.100 -1.018 1.00 0.00 C ATOM 366 O MET A 30 -0.207 -1.751 -0.336 1.00 0.00 O ATOM 367 CB MET A 30 2.456 -0.107 0.313 1.00 0.00 C ATOM 368 CG MET A 30 3.123 1.132 0.887 1.00 0.00 C ATOM 369 SD MET A 30 3.544 2.344 -0.380 1.00 0.00 S ATOM 370 CE MET A 30 5.290 2.009 -0.603 1.00 0.00 C ATOM 0 H MET A 30 0.063 0.504 1.254 1.00 0.00 H new ATOM 0 HA MET A 30 1.448 0.830 -1.338 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.206 -0.786 1.128 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.166 -0.628 -0.329 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.458 1.592 1.618 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.028 0.839 1.419 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.730 2.780 -1.236 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.787 2.008 0.367 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.416 1.035 -1.076 1.00 0.00 H new ATOM 380 N ASP A 31 0.963 -1.469 -2.237 1.00 0.00 N ATOM 381 CA ASP A 31 0.459 -2.689 -2.857 1.00 0.00 C ATOM 382 C ASP A 31 1.272 -3.901 -2.411 1.00 0.00 C ATOM 383 O ASP A 31 2.467 -3.792 -2.133 1.00 0.00 O ATOM 384 CB ASP A 31 0.499 -2.566 -4.381 1.00 0.00 C ATOM 385 CG ASP A 31 -0.136 -3.755 -5.075 1.00 0.00 C ATOM 386 OD1 ASP A 31 0.578 -4.750 -5.320 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.347 -3.691 -5.372 1.00 0.00 O ATOM 0 H ASP A 31 1.617 -0.941 -2.815 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.574 -2.829 -2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.017 -1.655 -4.683 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.534 -2.469 -4.708 1.00 0.00 H new ATOM 392 N CYS A 32 0.616 -5.054 -2.345 1.00 0.00 N ATOM 393 CA CYS A 32 1.277 -6.287 -1.931 1.00 0.00 C ATOM 394 C CYS A 32 2.565 -6.504 -2.718 1.00 0.00 C ATOM 395 O CYS A 32 3.585 -6.908 -2.160 1.00 0.00 O ATOM 396 CB CYS A 32 0.341 -7.481 -2.122 1.00 0.00 C ATOM 397 SG CYS A 32 -0.813 -7.740 -0.755 1.00 0.00 S ATOM 0 H CYS A 32 -0.372 -5.161 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 32 1.529 -6.198 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.227 -7.340 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.941 -8.382 -2.253 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.563 -8.770 -1.010 1.00 0.00 H new ATOM 403 N ALA A 33 2.510 -6.235 -4.018 1.00 0.00 N ATOM 404 CA ALA A 33 3.672 -6.400 -4.883 1.00 0.00 C ATOM 405 C ALA A 33 4.940 -5.895 -4.201 1.00 0.00 C ATOM 406 O ALA A 33 6.040 -6.363 -4.491 1.00 0.00 O ATOM 407 CB ALA A 33 3.456 -5.675 -6.203 1.00 0.00 C ATOM 0 H ALA A 33 1.673 -5.902 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 33 3.797 -7.464 -5.083 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.332 -5.807 -6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.579 -6.085 -6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.302 -4.613 -6.014 1.00 0.00 H new ATOM 413 N SER A 34 4.777 -4.935 -3.296 1.00 0.00 N ATOM 414 CA SER A 34 5.909 -4.363 -2.577 1.00 0.00 C ATOM 415 C SER A 34 6.316 -5.254 -1.407 1.00 0.00 C ATOM 416 O SER A 34 7.499 -5.379 -1.091 1.00 0.00 O ATOM 417 CB SER A 34 5.562 -2.962 -2.069 1.00 0.00 C ATOM 418 OG SER A 34 5.004 -2.169 -3.103 1.00 0.00 O ATOM 0 H SER A 34 3.872 -4.537 -3.044 1.00 0.00 H new ATOM 0 HA SER A 34 6.749 -4.294 -3.268 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.856 -3.036 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.459 -2.480 -1.680 1.00 0.00 H new ATOM 0 HG SER A 34 4.048 -2.368 -3.188 1.00 0.00 H new ATOM 424 N CYS A 35 5.327 -5.869 -0.769 1.00 0.00 N ATOM 425 CA CYS A 35 5.580 -6.748 0.368 1.00 0.00 C ATOM 426 C CYS A 35 6.182 -8.072 -0.093 1.00 0.00 C ATOM 427 O CYS A 35 6.995 -8.673 0.609 1.00 0.00 O ATOM 428 CB CYS A 35 4.285 -7.004 1.140 1.00 0.00 C ATOM 429 SG CYS A 35 3.148 -8.144 0.317 1.00 0.00 S ATOM 0 H CYS A 35 4.343 -5.776 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 35 6.294 -6.254 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.534 -7.403 2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.776 -6.053 1.301 1.00 0.00 H new ATOM 0 HG CYS A 35 3.304 -8.058 -0.971 1.00 0.00 H new ATOM 435 N ARG A 36 5.775 -8.521 -1.276 1.00 0.00 N ATOM 436 CA ARG A 36 6.272 -9.775 -1.828 1.00 0.00 C ATOM 437 C ARG A 36 7.796 -9.773 -1.898 1.00 0.00 C ATOM 438 O ARG A 36 8.449 -10.724 -1.471 1.00 0.00 O ATOM 439 CB ARG A 36 5.688 -10.010 -3.223 1.00 0.00 C ATOM 440 CG ARG A 36 4.296 -10.620 -3.204 1.00 0.00 C ATOM 441 CD ARG A 36 4.325 -12.060 -2.715 1.00 0.00 C ATOM 442 NE ARG A 36 2.993 -12.660 -2.701 1.00 0.00 N ATOM 443 CZ ARG A 36 2.316 -12.972 -3.800 1.00 0.00 C ATOM 444 NH1 ARG A 36 2.843 -12.742 -4.995 1.00 0.00 N ATOM 445 NH2 ARG A 36 1.109 -13.515 -3.706 1.00 0.00 N ATOM 0 H ARG A 36 5.103 -8.035 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 36 5.957 -10.583 -1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.653 -9.061 -3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.356 -10.666 -3.782 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.647 -10.028 -2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.868 -10.583 -4.206 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.981 -12.648 -3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.748 -12.094 -1.711 1.00 0.00 H new ATOM 0 HE ARG A 36 2.559 -12.850 -1.798 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.770 -12.325 -5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.321 -12.983 -5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.700 -13.693 -2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.590 -13.754 -4.551 1.00 0.00 H new ATOM 459 N ALA A 37 8.357 -8.697 -2.441 1.00 0.00 N ATOM 460 CA ALA A 37 9.804 -8.569 -2.565 1.00 0.00 C ATOM 461 C ALA A 37 10.420 -8.033 -1.278 1.00 0.00 C ATOM 462 O ALA A 37 11.505 -8.455 -0.876 1.00 0.00 O ATOM 463 CB ALA A 37 10.155 -7.665 -3.737 1.00 0.00 C ATOM 0 H ALA A 37 7.831 -7.901 -2.802 1.00 0.00 H new ATOM 0 HA ALA A 37 10.217 -9.561 -2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.239 -7.578 -3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.755 -8.091 -4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.723 -6.677 -3.577 1.00 0.00 H new ATOM 469 N ARG A 38 9.723 -7.102 -0.636 1.00 0.00 N ATOM 470 CA ARG A 38 10.203 -6.508 0.606 1.00 0.00 C ATOM 471 C ARG A 38 9.212 -6.744 1.741 1.00 0.00 C ATOM 472 O ARG A 38 8.375 -5.897 2.054 1.00 0.00 O ATOM 473 CB ARG A 38 10.435 -5.007 0.421 1.00 0.00 C ATOM 474 CG ARG A 38 10.825 -4.621 -0.996 1.00 0.00 C ATOM 475 CD ARG A 38 11.288 -3.175 -1.073 1.00 0.00 C ATOM 476 NE ARG A 38 12.362 -2.893 -0.124 1.00 0.00 N ATOM 477 CZ ARG A 38 12.833 -1.674 0.113 1.00 0.00 C ATOM 478 NH1 ARG A 38 12.326 -0.628 -0.526 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.812 -1.498 0.992 1.00 0.00 N ATOM 0 H ARG A 38 8.824 -6.742 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 38 11.147 -6.986 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.527 -4.471 0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.218 -4.682 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.621 -5.278 -1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.974 -4.767 -1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.632 -2.958 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.445 -2.513 -0.874 1.00 0.00 H new ATOM 0 HE ARG A 38 12.773 -3.676 0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.573 -0.759 -1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.689 0.307 -0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.204 -2.300 1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.173 -0.561 1.173 1.00 0.00 H new ATOM 493 N PRO A 39 9.306 -7.923 2.374 1.00 0.00 N ATOM 494 CA PRO A 39 8.426 -8.298 3.485 1.00 0.00 C ATOM 495 C PRO A 39 8.706 -7.487 4.746 1.00 0.00 C ATOM 496 O PRO A 39 7.874 -7.423 5.652 1.00 0.00 O ATOM 497 CB PRO A 39 8.755 -9.775 3.715 1.00 0.00 C ATOM 498 CG PRO A 39 10.146 -9.937 3.207 1.00 0.00 C ATOM 499 CD PRO A 39 10.281 -8.980 2.055 1.00 0.00 C ATOM 0 HA PRO A 39 7.377 -8.112 3.255 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.686 -10.036 4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.060 -10.423 3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.874 -9.714 3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.327 -10.963 2.885 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.293 -8.583 1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.055 -9.462 1.104 1.00 0.00 H new ATOM 507 N HIS A 40 9.881 -6.869 4.798 1.00 0.00 N ATOM 508 CA HIS A 40 10.270 -6.061 5.948 1.00 0.00 C ATOM 509 C HIS A 40 9.696 -4.651 5.840 1.00 0.00 C ATOM 510 O HIS A 40 10.364 -3.672 6.173 1.00 0.00 O ATOM 511 CB HIS A 40 11.793 -5.997 6.062 1.00 0.00 C ATOM 512 CG HIS A 40 12.463 -7.325 5.886 1.00 0.00 C ATOM 513 ND1 HIS A 40 11.959 -8.497 6.408 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.604 -7.663 5.240 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.761 -9.498 6.093 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.767 -9.019 5.383 1.00 0.00 N ATOM 0 H HIS A 40 10.581 -6.912 4.057 1.00 0.00 H new ATOM 0 HA HIS A 40 9.866 -6.531 6.845 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.176 -5.304 5.313 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.059 -5.591 7.038 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.263 -6.991 4.711 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.619 -10.532 6.369 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.539 -9.567 5.003 1.00 0.00 H new ATOM 524 N SER A 41 8.456 -4.556 5.374 1.00 0.00 N ATOM 525 CA SER A 41 7.794 -3.266 5.218 1.00 0.00 C ATOM 526 C SER A 41 7.052 -2.878 6.493 1.00 0.00 C ATOM 527 O SER A 41 6.438 -3.721 7.148 1.00 0.00 O ATOM 528 CB SER A 41 6.818 -3.309 4.040 1.00 0.00 C ATOM 529 OG SER A 41 7.511 -3.308 2.804 1.00 0.00 O ATOM 0 H SER A 41 7.888 -5.357 5.097 1.00 0.00 H new ATOM 0 HA SER A 41 8.559 -2.515 5.020 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.196 -4.201 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.149 -2.450 4.086 1.00 0.00 H new ATOM 0 HG SER A 41 7.343 -2.464 2.335 1.00 0.00 H new ATOM 535 N ASP A 42 7.115 -1.598 6.840 1.00 0.00 N ATOM 536 CA ASP A 42 6.450 -1.096 8.037 1.00 0.00 C ATOM 537 C ASP A 42 4.934 -1.196 7.898 1.00 0.00 C ATOM 538 O ASP A 42 4.232 -1.521 8.856 1.00 0.00 O ATOM 539 CB ASP A 42 6.856 0.354 8.302 1.00 0.00 C ATOM 540 CG ASP A 42 8.238 0.466 8.914 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.397 0.093 10.095 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.162 0.925 8.210 1.00 0.00 O ATOM 0 H ASP A 42 7.620 -0.888 6.309 1.00 0.00 H new ATOM 0 HA ASP A 42 6.761 -1.712 8.881 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.830 0.912 7.366 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.128 0.816 8.969 1.00 0.00 H new ATOM 547 N PHE A 43 4.435 -0.913 6.699 1.00 0.00 N ATOM 548 CA PHE A 43 3.002 -0.969 6.434 1.00 0.00 C ATOM 549 C PHE A 43 2.494 -2.406 6.493 1.00 0.00 C ATOM 550 O PHE A 43 1.290 -2.646 6.600 1.00 0.00 O ATOM 551 CB PHE A 43 2.691 -0.360 5.065 1.00 0.00 C ATOM 552 CG PHE A 43 3.684 -0.736 4.003 1.00 0.00 C ATOM 553 CD1 PHE A 43 4.838 0.009 3.821 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.463 -1.833 3.186 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.753 -0.334 2.844 1.00 0.00 C ATOM 556 CE2 PHE A 43 4.375 -2.181 2.207 1.00 0.00 C ATOM 557 CZ PHE A 43 5.522 -1.431 2.037 1.00 0.00 C ATOM 0 H PHE A 43 5.002 -0.643 5.895 1.00 0.00 H new ATOM 0 HA PHE A 43 2.492 -0.391 7.205 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.697 -0.679 4.751 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.663 0.726 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.024 0.867 4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.568 -2.423 3.315 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.648 0.255 2.711 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.191 -3.038 1.576 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.237 -1.702 1.274 1.00 0.00 H new ATOM 567 N CYS A 44 3.418 -3.357 6.420 1.00 0.00 N ATOM 568 CA CYS A 44 3.064 -4.772 6.463 1.00 0.00 C ATOM 569 C CYS A 44 3.287 -5.346 7.858 1.00 0.00 C ATOM 570 O CYS A 44 2.626 -6.304 8.260 1.00 0.00 O ATOM 571 CB CYS A 44 3.886 -5.555 5.438 1.00 0.00 C ATOM 572 SG CYS A 44 3.126 -5.651 3.800 1.00 0.00 S ATOM 0 H CYS A 44 4.418 -3.175 6.331 1.00 0.00 H new ATOM 0 HA CYS A 44 2.006 -4.865 6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.868 -5.091 5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.046 -6.566 5.812 1.00 0.00 H new ATOM 0 HG CYS A 44 3.057 -4.460 3.283 1.00 0.00 H new ATOM 578 N LEU A 45 4.224 -4.756 8.592 1.00 0.00 N ATOM 579 CA LEU A 45 4.537 -5.209 9.943 1.00 0.00 C ATOM 580 C LEU A 45 3.504 -4.697 10.942 1.00 0.00 C ATOM 581 O LEU A 45 2.925 -5.470 11.704 1.00 0.00 O ATOM 582 CB LEU A 45 5.934 -4.738 10.350 1.00 0.00 C ATOM 583 CG LEU A 45 6.650 -5.589 11.399 1.00 0.00 C ATOM 584 CD1 LEU A 45 5.904 -5.545 12.723 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.793 -7.025 10.914 1.00 0.00 C ATOM 0 H LEU A 45 4.781 -3.962 8.274 1.00 0.00 H new ATOM 0 HA LEU A 45 4.512 -6.299 9.949 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.557 -4.699 9.456 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.856 -3.719 10.729 1.00 0.00 H new ATOM 0 HG LEU A 45 7.647 -5.177 11.553 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.429 -6.157 13.457 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.853 -4.516 13.078 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.894 -5.931 12.585 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.305 -7.616 11.673 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.805 -7.447 10.730 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.372 -7.041 9.990 1.00 0.00 H new ATOM 597 N GLY A 46 3.276 -3.387 10.931 1.00 0.00 N ATOM 598 CA GLY A 46 2.311 -2.794 11.838 1.00 0.00 C ATOM 599 C GLY A 46 0.891 -3.234 11.544 1.00 0.00 C ATOM 600 O GLY A 46 0.025 -3.185 12.418 1.00 0.00 O ATOM 0 H GLY A 46 3.743 -2.726 10.310 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.567 -3.064 12.863 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.373 -1.708 11.770 1.00 0.00 H new ATOM 604 N CYS A 47 0.651 -3.665 10.311 1.00 0.00 N ATOM 605 CA CYS A 47 -0.675 -4.114 9.902 1.00 0.00 C ATOM 606 C CYS A 47 -0.877 -5.589 10.235 1.00 0.00 C ATOM 607 O CYS A 47 -1.491 -6.330 9.468 1.00 0.00 O ATOM 608 CB CYS A 47 -0.875 -3.884 8.404 1.00 0.00 C ATOM 609 SG CYS A 47 -1.566 -2.265 7.990 1.00 0.00 S ATOM 0 H CYS A 47 1.357 -3.713 9.577 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.414 -3.532 10.453 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.084 -3.997 7.899 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.534 -4.659 8.013 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.747 -1.632 7.203 1.00 0.00 H new