USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 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= -0.355 K(o=-0.35,f=-3!) USER MOD Single : A 35 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.4) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.500 2.200 12.590 1.00 0.00 N ATOM 303 CA ALA A 23 -37.918 1.339 13.605 1.00 0.00 C ATOM 304 C ALA A 23 -36.465 1.034 13.238 1.00 0.00 C ATOM 305 O ALA A 23 -35.746 0.399 14.008 1.00 0.00 O ATOM 306 CB ALA A 23 -38.763 0.070 13.744 1.00 0.00 C ATOM 0 HA ALA A 23 -37.915 1.837 14.575 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.326 -0.576 14.506 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.778 0.339 14.035 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.787 -0.458 12.791 1.00 0.00 H new ATOM 312 N GLN A 24 -36.075 1.502 12.061 1.00 0.00 N ATOM 313 CA GLN A 24 -34.720 1.287 11.582 1.00 0.00 C ATOM 314 C GLN A 24 -33.790 2.381 12.111 1.00 0.00 C ATOM 315 O GLN A 24 -32.589 2.362 11.846 1.00 0.00 O ATOM 316 CB GLN A 24 -34.682 1.227 10.053 1.00 0.00 C ATOM 317 CG GLN A 24 -34.743 -0.220 9.560 1.00 0.00 C ATOM 318 CD GLN A 24 -35.855 -0.400 8.524 1.00 0.00 C ATOM 319 OE1 GLN A 24 -36.538 0.535 8.141 1.00 0.00 O ATOM 320 NE2 GLN A 24 -35.997 -1.650 8.094 1.00 0.00 N ATOM 0 H GLN A 24 -36.674 2.029 11.425 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.370 0.326 11.959 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.520 1.791 9.642 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.770 1.701 9.689 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.785 -0.500 9.122 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -34.915 -0.888 10.404 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.391 -2.386 8.457 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -36.712 -1.873 7.402 1.00 0.00 H new ATOM 329 N ALA A 25 -34.382 3.310 12.848 1.00 0.00 N ATOM 330 CA ALA A 25 -33.621 4.410 13.416 1.00 0.00 C ATOM 331 C ALA A 25 -32.550 3.853 14.356 1.00 0.00 C ATOM 332 O ALA A 25 -31.568 4.530 14.654 1.00 0.00 O ATOM 333 CB ALA A 25 -34.573 5.376 14.125 1.00 0.00 C ATOM 0 H ALA A 25 -35.379 3.323 13.065 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.112 4.970 12.631 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.003 6.201 14.551 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.296 5.766 13.408 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.099 4.849 14.921 1.00 0.00 H new ATOM 339 N ARG A 26 -32.777 2.624 14.797 1.00 0.00 N ATOM 340 CA ARG A 26 -31.843 1.968 15.697 1.00 0.00 C ATOM 341 C ARG A 26 -30.570 1.574 14.945 1.00 0.00 C ATOM 342 O ARG A 26 -29.485 1.549 15.525 1.00 0.00 O ATOM 343 CB ARG A 26 -32.466 0.718 16.321 1.00 0.00 C ATOM 344 CG ARG A 26 -32.235 0.686 17.833 1.00 0.00 C ATOM 345 CD ARG A 26 -33.532 0.369 18.580 1.00 0.00 C ATOM 346 NE ARG A 26 -33.602 -1.078 18.881 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.729 -1.718 19.258 1.00 0.00 C ATOM 348 NH1 ARG A 26 -35.892 -1.044 19.382 1.00 0.00 N ATOM 349 NH2 ARG A 26 -34.677 -3.014 19.503 1.00 0.00 N ATOM 0 H ARG A 26 -33.593 2.066 14.548 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.597 2.673 16.491 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.536 0.698 16.113 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.036 -0.173 15.865 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.481 -0.063 18.073 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.846 1.648 18.165 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.578 0.944 19.505 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -34.390 0.665 17.977 1.00 0.00 H new ATOM 0 HE ARG A 26 -32.746 -1.626 18.798 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -35.924 -0.043 19.190 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -36.739 -1.536 19.667 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -33.795 -3.516 19.406 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -35.519 -3.513 19.789 1.00 0.00 H new ATOM 362 N ALA A 27 -30.744 1.276 13.666 1.00 0.00 N ATOM 363 CA ALA A 27 -29.622 0.885 12.830 1.00 0.00 C ATOM 364 C ALA A 27 -28.721 2.099 12.591 1.00 0.00 C ATOM 365 O ALA A 27 -27.510 1.956 12.435 1.00 0.00 O ATOM 366 CB ALA A 27 -30.144 0.281 11.524 1.00 0.00 C ATOM 0 H ALA A 27 -31.645 1.297 13.188 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.022 0.122 13.326 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.302 -0.012 10.897 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.753 -0.595 11.746 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.749 1.020 10.998 1.00 0.00 H new ATOM 372 N ARG A 28 -29.349 3.265 12.570 1.00 0.00 N ATOM 373 CA ARG A 28 -28.619 4.503 12.353 1.00 0.00 C ATOM 374 C ARG A 28 -27.602 4.723 13.474 1.00 0.00 C ATOM 375 O ARG A 28 -26.548 5.319 13.253 1.00 0.00 O ATOM 376 CB ARG A 28 -29.570 5.700 12.294 1.00 0.00 C ATOM 377 CG ARG A 28 -29.025 6.789 11.368 1.00 0.00 C ATOM 378 CD ARG A 28 -30.155 7.453 10.579 1.00 0.00 C ATOM 379 NE ARG A 28 -29.704 8.761 10.052 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.432 9.532 9.217 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.654 9.133 8.806 1.00 0.00 N ATOM 382 NH2 ARG A 28 -29.930 10.683 8.808 1.00 0.00 N ATOM 0 H ARG A 28 -30.354 3.379 12.700 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.100 4.419 11.398 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.549 5.374 11.941 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.711 6.106 13.295 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.497 7.540 11.955 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.301 6.356 10.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.464 6.807 9.757 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.025 7.591 11.220 1.00 0.00 H new ATOM 0 HE ARG A 28 -28.786 9.101 10.338 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.034 8.242 9.127 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.197 9.722 8.175 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.006 10.977 9.123 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.467 11.278 8.177 1.00 0.00 H new ATOM 395 N GLU A 29 -27.952 4.231 14.653 1.00 0.00 N ATOM 396 CA GLU A 29 -27.083 4.366 15.809 1.00 0.00 C ATOM 397 C GLU A 29 -25.988 3.297 15.778 1.00 0.00 C ATOM 398 O GLU A 29 -24.917 3.484 16.352 1.00 0.00 O ATOM 399 CB GLU A 29 -27.885 4.292 17.110 1.00 0.00 C ATOM 400 CG GLU A 29 -27.698 5.562 17.943 1.00 0.00 C ATOM 401 CD GLU A 29 -28.867 5.761 18.909 1.00 0.00 C ATOM 402 OE1 GLU A 29 -29.295 4.804 19.571 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.334 6.963 18.959 1.00 0.00 O ATOM 0 H GLU A 29 -28.827 3.738 14.833 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.608 5.346 15.769 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.942 4.155 16.882 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.568 3.424 17.688 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.765 5.500 18.503 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.616 6.425 17.283 1.00 0.00 H new ATOM 411 N ARG A 30 -26.296 2.200 15.102 1.00 0.00 N ATOM 412 CA ARG A 30 -25.352 1.102 14.988 1.00 0.00 C ATOM 413 C ARG A 30 -24.471 1.284 13.750 1.00 0.00 C ATOM 414 O ARG A 30 -23.328 0.831 13.725 1.00 0.00 O ATOM 415 CB ARG A 30 -26.078 -0.242 14.896 1.00 0.00 C ATOM 416 CG ARG A 30 -26.185 -0.903 16.271 1.00 0.00 C ATOM 417 CD ARG A 30 -27.618 -0.832 16.804 1.00 0.00 C ATOM 418 NE ARG A 30 -27.794 -1.797 17.913 1.00 0.00 N ATOM 419 CZ ARG A 30 -27.954 -3.126 17.741 1.00 0.00 C ATOM 420 NH1 ARG A 30 -27.962 -3.661 16.502 1.00 0.00 N ATOM 421 NH2 ARG A 30 -28.103 -3.895 18.804 1.00 0.00 N ATOM 0 H ARG A 30 -27.186 2.048 14.628 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.731 1.106 15.883 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.075 -0.093 14.482 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.544 -0.902 14.212 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.870 -1.944 16.203 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -25.509 -0.410 16.969 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -27.836 0.178 17.152 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -28.324 -1.053 16.003 1.00 0.00 H new ATOM 0 HE ARG A 30 -27.794 -1.435 18.867 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -27.847 -3.060 15.686 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -28.083 -4.667 16.381 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -28.096 -3.483 19.737 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -28.225 -4.901 18.692 1.00 0.00 H new ATOM 434 N GLU A 31 -25.038 1.949 12.754 1.00 0.00 N ATOM 435 CA GLU A 31 -24.319 2.196 11.515 1.00 0.00 C ATOM 436 C GLU A 31 -23.212 3.228 11.742 1.00 0.00 C ATOM 437 O GLU A 31 -22.244 3.282 10.984 1.00 0.00 O ATOM 438 CB GLU A 31 -25.273 2.650 10.409 1.00 0.00 C ATOM 439 CG GLU A 31 -24.815 2.131 9.044 1.00 0.00 C ATOM 440 CD GLU A 31 -25.535 2.864 7.910 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.391 2.273 7.235 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.177 4.092 7.740 1.00 0.00 O ATOM 0 H GLU A 31 -25.986 2.324 12.779 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.859 1.262 11.192 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.279 2.289 10.621 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.322 3.739 10.390 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -23.738 2.265 8.943 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.011 1.061 8.973 1.00 0.00 H new ATOM 450 N ARG A 32 -23.392 4.022 12.787 1.00 0.00 N ATOM 451 CA ARG A 32 -22.421 5.049 13.123 1.00 0.00 C ATOM 452 C ARG A 32 -21.054 4.418 13.396 1.00 0.00 C ATOM 453 O ARG A 32 -20.020 5.044 13.164 1.00 0.00 O ATOM 454 CB ARG A 32 -22.862 5.845 14.353 1.00 0.00 C ATOM 455 CG ARG A 32 -23.256 7.273 13.971 1.00 0.00 C ATOM 456 CD ARG A 32 -23.398 8.154 15.213 1.00 0.00 C ATOM 457 NE ARG A 32 -22.063 8.459 15.773 1.00 0.00 N ATOM 458 CZ ARG A 32 -21.804 9.504 16.588 1.00 0.00 C ATOM 459 NH1 ARG A 32 -22.790 10.354 16.945 1.00 0.00 N ATOM 460 NH2 ARG A 32 -20.573 9.683 17.029 1.00 0.00 N ATOM 0 H ARG A 32 -24.196 3.975 13.412 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.349 5.727 12.273 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.706 5.346 14.830 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.053 5.870 15.083 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.504 7.696 13.305 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -24.197 7.260 13.421 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.913 9.079 14.955 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.008 7.647 15.961 1.00 0.00 H new ATOM 0 HE ARG A 32 -21.289 7.841 15.528 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -23.738 10.209 16.599 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -22.587 11.141 17.561 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.834 9.037 16.753 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.361 10.468 17.645 1.00 0.00 H new ATOM 473 N LEU A 33 -21.093 3.188 13.885 1.00 0.00 N ATOM 474 CA LEU A 33 -19.870 2.465 14.192 1.00 0.00 C ATOM 475 C LEU A 33 -19.415 1.692 12.953 1.00 0.00 C ATOM 476 O LEU A 33 -18.282 1.216 12.895 1.00 0.00 O ATOM 477 CB LEU A 33 -20.063 1.586 15.429 1.00 0.00 C ATOM 478 CG LEU A 33 -19.048 1.783 16.557 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.716 2.377 17.799 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.316 0.476 16.869 1.00 0.00 C ATOM 0 H LEU A 33 -21.952 2.673 14.077 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.070 3.160 14.446 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.060 1.769 15.828 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.032 0.542 15.117 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.299 2.500 16.221 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.972 2.507 18.585 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.153 3.344 17.550 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.499 1.704 18.148 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.600 0.643 17.674 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.038 -0.281 17.176 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.788 0.133 15.979 1.00 0.00 H new ATOM 492 N ALA A 34 -20.321 1.591 11.992 1.00 0.00 N ATOM 493 CA ALA A 34 -20.027 0.883 10.757 1.00 0.00 C ATOM 494 C ALA A 34 -19.264 1.812 9.811 1.00 0.00 C ATOM 495 O ALA A 34 -18.987 1.449 8.669 1.00 0.00 O ATOM 496 CB ALA A 34 -21.329 0.366 10.143 1.00 0.00 C ATOM 0 H ALA A 34 -21.259 1.988 12.043 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.393 0.018 10.952 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.109 -0.165 9.217 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.817 -0.312 10.843 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.990 1.206 9.931 1.00 0.00 H new ATOM 502 N HIS A 35 -18.947 2.993 10.321 1.00 0.00 N ATOM 503 CA HIS A 35 -18.222 3.977 9.536 1.00 0.00 C ATOM 504 C HIS A 35 -16.717 3.792 9.744 1.00 0.00 C ATOM 505 O HIS A 35 -15.911 4.364 9.012 1.00 0.00 O ATOM 506 CB HIS A 35 -18.697 5.394 9.867 1.00 0.00 C ATOM 507 CG HIS A 35 -19.710 5.945 8.893 1.00 0.00 C ATOM 508 ND1 HIS A 35 -19.553 5.862 7.521 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.894 6.587 9.107 1.00 0.00 C ATOM 510 CE1 HIS A 35 -20.601 6.432 6.944 1.00 0.00 C ATOM 511 NE2 HIS A 35 -21.431 6.881 7.929 1.00 0.00 N ATOM 0 H HIS A 35 -19.179 3.291 11.269 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.428 3.826 8.476 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.131 5.396 10.867 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.834 6.059 9.893 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -21.322 6.817 10.071 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -20.768 6.525 5.881 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -22.318 7.363 7.784 1.00 0.00 H new ATOM 519 N SER A 36 -16.385 2.992 10.746 1.00 0.00 N ATOM 520 CA SER A 36 -14.992 2.724 11.060 1.00 0.00 C ATOM 521 C SER A 36 -14.505 1.502 10.279 1.00 0.00 C ATOM 522 O SER A 36 -13.303 1.314 10.100 1.00 0.00 O ATOM 523 CB SER A 36 -14.797 2.507 12.562 1.00 0.00 C ATOM 524 OG SER A 36 -13.462 2.120 12.877 1.00 0.00 O ATOM 0 H SER A 36 -17.057 2.520 11.351 1.00 0.00 H new ATOM 0 HA SER A 36 -14.403 3.593 10.767 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.044 3.425 13.096 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.489 1.740 12.910 1.00 0.00 H new ATOM 0 HG SER A 36 -13.378 1.993 13.845 1.00 0.00 H new ATOM 530 N ARG A 37 -15.464 0.702 9.836 1.00 0.00 N ATOM 531 CA ARG A 37 -15.148 -0.497 9.078 1.00 0.00 C ATOM 532 C ARG A 37 -15.096 -0.181 7.582 1.00 0.00 C ATOM 533 O ARG A 37 -15.063 -1.090 6.753 1.00 0.00 O ATOM 534 CB ARG A 37 -16.185 -1.594 9.326 1.00 0.00 C ATOM 535 CG ARG A 37 -15.511 -2.957 9.497 1.00 0.00 C ATOM 536 CD ARG A 37 -15.679 -3.476 10.927 1.00 0.00 C ATOM 537 NE ARG A 37 -16.545 -4.677 10.931 1.00 0.00 N ATOM 538 CZ ARG A 37 -17.075 -5.223 12.045 1.00 0.00 C ATOM 539 NH1 ARG A 37 -16.833 -4.680 13.257 1.00 0.00 N ATOM 540 NH2 ARG A 37 -17.835 -6.297 11.932 1.00 0.00 N ATOM 0 H ARG A 37 -16.460 0.861 9.987 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.173 -0.853 9.411 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.765 -1.356 10.218 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.885 -1.633 8.492 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.942 -3.670 8.794 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.451 -2.875 9.258 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.705 -3.719 11.351 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.116 -2.700 11.555 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.754 -5.119 10.036 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.245 -3.850 13.336 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.238 -5.100 14.094 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.013 -6.701 11.013 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.244 -6.722 12.764 1.00 0.00 H new ATOM 553 N ALA A 38 -15.092 1.109 7.282 1.00 0.00 N ATOM 554 CA ALA A 38 -15.045 1.555 5.900 1.00 0.00 C ATOM 555 C ALA A 38 -13.722 1.115 5.270 1.00 0.00 C ATOM 556 O ALA A 38 -13.708 0.282 4.364 1.00 0.00 O ATOM 557 CB ALA A 38 -15.239 3.072 5.846 1.00 0.00 C ATOM 0 H ALA A 38 -15.121 1.860 7.972 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.851 1.102 5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.204 3.407 4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.206 3.331 6.278 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.446 3.561 6.412 1.00 0.00 H new