USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 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 Single : A 24 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.7!) USER MOD Single : A 35 HIS : no HE2:sc= 0.571 K(o=0.57,f=-1.8!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.659 2.127 12.855 1.00 0.00 N ATOM 303 CA ALA A 23 -38.066 1.283 13.879 1.00 0.00 C ATOM 304 C ALA A 23 -36.618 0.968 13.498 1.00 0.00 C ATOM 305 O ALA A 23 -35.906 0.301 14.248 1.00 0.00 O ATOM 306 CB ALA A 23 -38.912 0.020 14.053 1.00 0.00 C ATOM 0 HA ALA A 23 -38.049 1.798 14.839 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.467 -0.613 14.821 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.923 0.297 14.352 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.949 -0.526 13.110 1.00 0.00 H new ATOM 312 N GLN A 24 -36.225 1.462 12.333 1.00 0.00 N ATOM 313 CA GLN A 24 -34.875 1.241 11.844 1.00 0.00 C ATOM 314 C GLN A 24 -33.947 2.358 12.325 1.00 0.00 C ATOM 315 O GLN A 24 -32.749 2.337 12.047 1.00 0.00 O ATOM 316 CB GLN A 24 -34.856 1.131 10.318 1.00 0.00 C ATOM 317 CG GLN A 24 -34.590 -0.309 9.875 1.00 0.00 C ATOM 318 CD GLN A 24 -35.658 -1.257 10.423 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.867 -1.373 11.619 1.00 0.00 O ATOM 320 NE2 GLN A 24 -36.320 -1.927 9.484 1.00 0.00 N ATOM 0 H GLN A 24 -36.818 2.014 11.714 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.513 0.296 12.248 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.810 1.469 9.914 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.087 1.788 9.912 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -34.576 -0.362 8.786 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.606 -0.624 10.222 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -36.095 -1.782 8.500 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -37.053 -2.585 9.748 1.00 0.00 H new ATOM 329 N ALA A 25 -34.535 3.306 13.039 1.00 0.00 N ATOM 330 CA ALA A 25 -33.776 4.429 13.562 1.00 0.00 C ATOM 331 C ALA A 25 -32.687 3.910 14.502 1.00 0.00 C ATOM 332 O ALA A 25 -31.706 4.604 14.767 1.00 0.00 O ATOM 333 CB ALA A 25 -34.725 5.410 14.253 1.00 0.00 C ATOM 0 H ALA A 25 -35.529 3.320 13.268 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.283 4.968 12.753 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.155 6.252 14.645 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.460 5.772 13.534 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.237 4.905 15.072 1.00 0.00 H new ATOM 339 N ARG A 26 -32.896 2.693 14.983 1.00 0.00 N ATOM 340 CA ARG A 26 -31.945 2.072 15.889 1.00 0.00 C ATOM 341 C ARG A 26 -30.679 1.665 15.132 1.00 0.00 C ATOM 342 O ARG A 26 -29.586 1.666 15.697 1.00 0.00 O ATOM 343 CB ARG A 26 -32.549 0.837 16.560 1.00 0.00 C ATOM 344 CG ARG A 26 -32.110 0.738 18.023 1.00 0.00 C ATOM 345 CD ARG A 26 -30.967 -0.266 18.185 1.00 0.00 C ATOM 346 NE ARG A 26 -30.734 -0.540 19.621 1.00 0.00 N ATOM 347 CZ ARG A 26 -29.726 -1.304 20.091 1.00 0.00 C ATOM 348 NH1 ARG A 26 -28.847 -1.879 19.242 1.00 0.00 N ATOM 349 NH2 ARG A 26 -29.612 -1.482 21.395 1.00 0.00 N ATOM 0 H ARG A 26 -33.711 2.120 14.762 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.694 2.803 16.658 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.637 0.884 16.505 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.242 -0.060 16.023 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.791 1.718 18.378 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.955 0.435 18.641 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -31.209 -1.192 17.664 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -30.059 0.128 17.729 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.375 -0.125 20.297 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -28.942 -1.737 18.236 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -28.088 -2.455 19.606 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -30.280 -1.045 22.030 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -28.856 -2.057 21.767 1.00 0.00 H new ATOM 362 N ALA A 27 -30.869 1.325 13.865 1.00 0.00 N ATOM 363 CA ALA A 27 -29.756 0.917 13.025 1.00 0.00 C ATOM 364 C ALA A 27 -28.870 2.130 12.734 1.00 0.00 C ATOM 365 O ALA A 27 -27.660 1.992 12.564 1.00 0.00 O ATOM 366 CB ALA A 27 -30.292 0.266 11.748 1.00 0.00 C ATOM 0 H ALA A 27 -31.777 1.324 13.400 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.141 0.176 13.536 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.457 -0.040 11.118 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.890 -0.608 12.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.912 0.981 11.207 1.00 0.00 H new ATOM 372 N ARG A 28 -29.507 3.290 12.686 1.00 0.00 N ATOM 373 CA ARG A 28 -28.792 4.526 12.419 1.00 0.00 C ATOM 374 C ARG A 28 -27.761 4.791 13.518 1.00 0.00 C ATOM 375 O ARG A 28 -26.716 5.388 13.262 1.00 0.00 O ATOM 376 CB ARG A 28 -29.755 5.713 12.336 1.00 0.00 C ATOM 377 CG ARG A 28 -29.259 6.751 11.328 1.00 0.00 C ATOM 378 CD ARG A 28 -30.400 7.227 10.426 1.00 0.00 C ATOM 379 NE ARG A 28 -29.850 7.831 9.191 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.604 8.237 8.148 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.947 8.107 8.180 1.00 0.00 N ATOM 382 NH2 ARG A 28 -30.007 8.764 7.094 1.00 0.00 N ATOM 0 H ARG A 28 -30.511 3.400 12.828 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.286 4.415 11.460 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.745 5.363 12.045 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.855 6.174 13.319 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.830 7.602 11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.464 6.321 10.719 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.049 6.388 10.173 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.013 7.956 10.955 1.00 0.00 H new ATOM 0 HE ARG A 28 -28.839 7.947 9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.401 7.699 8.997 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.508 8.417 7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -28.992 8.859 7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.561 9.076 6.297 1.00 0.00 H new ATOM 395 N GLU A 29 -28.090 4.334 14.717 1.00 0.00 N ATOM 396 CA GLU A 29 -27.205 4.513 15.855 1.00 0.00 C ATOM 397 C GLU A 29 -26.102 3.453 15.842 1.00 0.00 C ATOM 398 O GLU A 29 -25.024 3.667 16.395 1.00 0.00 O ATOM 399 CB GLU A 29 -27.987 4.475 17.169 1.00 0.00 C ATOM 400 CG GLU A 29 -27.195 5.139 18.298 1.00 0.00 C ATOM 401 CD GLU A 29 -26.580 4.089 19.226 1.00 0.00 C ATOM 402 OE1 GLU A 29 -25.437 3.661 19.007 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.333 3.719 20.206 1.00 0.00 O ATOM 0 H GLU A 29 -28.958 3.840 14.925 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.739 5.495 15.777 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.943 4.984 17.042 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -28.209 3.441 17.435 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.407 5.763 17.876 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.851 5.796 18.870 1.00 0.00 H new ATOM 411 N ARG A 30 -26.410 2.333 15.206 1.00 0.00 N ATOM 412 CA ARG A 30 -25.458 1.238 15.114 1.00 0.00 C ATOM 413 C ARG A 30 -24.597 1.387 13.858 1.00 0.00 C ATOM 414 O ARG A 30 -23.451 0.943 13.831 1.00 0.00 O ATOM 415 CB ARG A 30 -26.174 -0.113 15.076 1.00 0.00 C ATOM 416 CG ARG A 30 -26.255 -0.731 16.474 1.00 0.00 C ATOM 417 CD ARG A 30 -25.153 -1.773 16.676 1.00 0.00 C ATOM 418 NE ARG A 30 -23.832 -1.109 16.732 1.00 0.00 N ATOM 419 CZ ARG A 30 -22.660 -1.734 16.489 1.00 0.00 C ATOM 420 NH1 ARG A 30 -22.636 -3.046 16.172 1.00 0.00 N ATOM 421 NH2 ARG A 30 -21.538 -1.043 16.567 1.00 0.00 N ATOM 0 H ARG A 30 -27.305 2.159 14.749 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.824 1.275 16.000 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.178 0.015 14.672 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.645 -0.790 14.405 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.164 0.051 17.227 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.231 -1.196 16.614 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.330 -2.327 17.598 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -25.171 -2.496 15.861 1.00 0.00 H new ATOM 0 HE ARG A 30 -23.805 -0.117 16.969 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -23.508 -3.573 16.115 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -21.746 -3.510 15.990 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -21.565 -0.052 16.808 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.644 -1.500 16.386 1.00 0.00 H new ATOM 434 N GLU A 31 -25.184 2.014 12.849 1.00 0.00 N ATOM 435 CA GLU A 31 -24.485 2.227 11.593 1.00 0.00 C ATOM 436 C GLU A 31 -23.359 3.246 11.778 1.00 0.00 C ATOM 437 O GLU A 31 -22.429 3.303 10.974 1.00 0.00 O ATOM 438 CB GLU A 31 -25.453 2.674 10.496 1.00 0.00 C ATOM 439 CG GLU A 31 -25.980 1.473 9.707 1.00 0.00 C ATOM 440 CD GLU A 31 -27.315 1.801 9.035 1.00 0.00 C ATOM 441 OE1 GLU A 31 -28.311 2.054 9.727 1.00 0.00 O ATOM 442 OE2 GLU A 31 -27.294 1.788 7.745 1.00 0.00 O ATOM 0 H GLU A 31 -26.135 2.381 12.876 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.044 1.280 11.280 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.288 3.216 10.941 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.949 3.365 9.820 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.251 1.181 8.951 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -26.105 0.621 10.375 1.00 0.00 H new ATOM 450 N ARG A 32 -23.479 4.026 12.842 1.00 0.00 N ATOM 451 CA ARG A 32 -22.483 5.040 13.144 1.00 0.00 C ATOM 452 C ARG A 32 -21.115 4.391 13.366 1.00 0.00 C ATOM 453 O ARG A 32 -20.083 5.003 13.096 1.00 0.00 O ATOM 454 CB ARG A 32 -22.869 5.839 14.390 1.00 0.00 C ATOM 455 CG ARG A 32 -22.249 7.237 14.359 1.00 0.00 C ATOM 456 CD ARG A 32 -23.267 8.298 14.782 1.00 0.00 C ATOM 457 NE ARG A 32 -23.925 8.873 13.587 1.00 0.00 N ATOM 458 CZ ARG A 32 -25.123 9.495 13.608 1.00 0.00 C ATOM 459 NH1 ARG A 32 -25.805 9.629 14.765 1.00 0.00 N ATOM 460 NH2 ARG A 32 -25.616 9.972 12.481 1.00 0.00 N ATOM 0 H ARG A 32 -24.251 3.976 13.506 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.433 5.719 12.293 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.954 5.920 14.453 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.537 5.310 15.283 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.386 7.271 15.024 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.887 7.456 13.355 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.014 7.855 15.441 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -22.770 9.086 15.348 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.443 8.794 12.692 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.416 9.259 15.632 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -26.710 10.100 14.772 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -25.093 9.868 11.611 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -26.520 10.445 12.479 1.00 0.00 H new ATOM 473 N LEU A 33 -21.152 3.160 13.855 1.00 0.00 N ATOM 474 CA LEU A 33 -19.929 2.422 14.117 1.00 0.00 C ATOM 475 C LEU A 33 -19.530 1.644 12.861 1.00 0.00 C ATOM 476 O LEU A 33 -18.406 1.153 12.762 1.00 0.00 O ATOM 477 CB LEU A 33 -20.088 1.544 15.360 1.00 0.00 C ATOM 478 CG LEU A 33 -19.030 1.726 16.450 1.00 0.00 C ATOM 479 CD1 LEU A 33 -17.642 1.340 15.936 1.00 0.00 C ATOM 480 CD2 LEU A 33 -19.059 3.149 17.010 1.00 0.00 C ATOM 0 H LEU A 33 -22.010 2.655 14.077 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.111 3.107 14.342 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.068 1.740 15.796 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.082 0.500 15.046 1.00 0.00 H new ATOM 0 HG LEU A 33 -19.267 1.052 17.273 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -16.908 1.479 16.730 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -17.647 0.295 15.625 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -17.380 1.971 15.086 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.297 3.251 17.783 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.860 3.860 16.208 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -20.040 3.351 17.439 1.00 0.00 H new ATOM 492 N ALA A 34 -20.472 1.555 11.935 1.00 0.00 N ATOM 493 CA ALA A 34 -20.233 0.845 10.690 1.00 0.00 C ATOM 494 C ALA A 34 -19.494 1.765 9.716 1.00 0.00 C ATOM 495 O ALA A 34 -19.264 1.400 8.565 1.00 0.00 O ATOM 496 CB ALA A 34 -21.563 0.345 10.123 1.00 0.00 C ATOM 0 H ALA A 34 -21.403 1.963 12.021 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.603 -0.028 10.862 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.383 -0.187 9.189 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.034 -0.328 10.840 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.221 1.194 9.936 1.00 0.00 H new ATOM 502 N HIS A 35 -19.143 2.941 10.215 1.00 0.00 N ATOM 503 CA HIS A 35 -18.434 3.917 9.404 1.00 0.00 C ATOM 504 C HIS A 35 -16.926 3.713 9.556 1.00 0.00 C ATOM 505 O HIS A 35 -16.140 4.274 8.795 1.00 0.00 O ATOM 506 CB HIS A 35 -18.878 5.339 9.754 1.00 0.00 C ATOM 507 CG HIS A 35 -20.074 5.820 8.966 1.00 0.00 C ATOM 508 ND1 HIS A 35 -21.375 5.487 9.300 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.151 6.613 7.859 1.00 0.00 C ATOM 510 CE1 HIS A 35 -22.190 6.058 8.425 1.00 0.00 C ATOM 511 NE2 HIS A 35 -21.430 6.755 7.533 1.00 0.00 N ATOM 0 H HIS A 35 -19.336 3.240 11.171 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.681 3.769 8.353 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.114 5.384 10.817 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.045 6.021 9.584 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -21.658 4.902 10.086 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -19.314 7.051 7.336 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -23.267 5.984 8.419 1.00 0.00 H new ATOM 519 N SER A 36 -16.567 2.907 10.545 1.00 0.00 N ATOM 520 CA SER A 36 -15.167 2.621 10.807 1.00 0.00 C ATOM 521 C SER A 36 -14.725 1.393 10.008 1.00 0.00 C ATOM 522 O SER A 36 -13.532 1.189 9.786 1.00 0.00 O ATOM 523 CB SER A 36 -14.920 2.400 12.300 1.00 0.00 C ATOM 524 OG SER A 36 -13.815 3.164 12.778 1.00 0.00 O ATOM 0 H SER A 36 -17.222 2.443 11.174 1.00 0.00 H new ATOM 0 HA SER A 36 -14.578 3.482 10.493 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.816 2.669 12.859 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.736 1.342 12.484 1.00 0.00 H new ATOM 0 HG SER A 36 -13.691 2.996 13.736 1.00 0.00 H new ATOM 530 N ARG A 37 -15.710 0.608 9.599 1.00 0.00 N ATOM 531 CA ARG A 37 -15.438 -0.595 8.830 1.00 0.00 C ATOM 532 C ARG A 37 -15.435 -0.278 7.333 1.00 0.00 C ATOM 533 O ARG A 37 -15.443 -1.186 6.503 1.00 0.00 O ATOM 534 CB ARG A 37 -16.480 -1.678 9.113 1.00 0.00 C ATOM 535 CG ARG A 37 -15.820 -3.051 9.255 1.00 0.00 C ATOM 536 CD ARG A 37 -16.784 -4.061 9.879 1.00 0.00 C ATOM 537 NE ARG A 37 -17.101 -5.128 8.903 1.00 0.00 N ATOM 538 CZ ARG A 37 -17.543 -6.358 9.242 1.00 0.00 C ATOM 539 NH1 ARG A 37 -17.725 -6.687 10.539 1.00 0.00 N ATOM 540 NH2 ARG A 37 -17.795 -7.233 8.287 1.00 0.00 N ATOM 0 H ARG A 37 -16.698 0.781 9.785 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.457 -0.965 9.129 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.023 -1.435 10.027 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.211 -1.704 8.305 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.498 -3.407 8.276 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.926 -2.967 9.873 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.339 -4.496 10.774 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.699 -3.558 10.190 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.978 -4.921 7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.528 -6.004 11.271 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.059 -7.618 10.787 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.655 -6.976 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.129 -8.167 8.526 1.00 0.00 H new ATOM 553 N ALA A 38 -15.426 1.012 7.033 1.00 0.00 N ATOM 554 CA ALA A 38 -15.423 1.460 5.651 1.00 0.00 C ATOM 555 C ALA A 38 -14.185 0.906 4.943 1.00 0.00 C ATOM 556 O ALA A 38 -14.294 0.299 3.878 1.00 0.00 O ATOM 557 CB ALA A 38 -15.483 2.988 5.609 1.00 0.00 C ATOM 0 H ALA A 38 -15.421 1.762 7.724 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.300 1.085 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.481 3.324 4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.395 3.330 6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.617 3.400 6.126 1.00 0.00 H new