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= -0.0382 X(o=-0.038,f=-0.0091) USER MOD Single : A 35 HIS : no HE2:sc= -0.12 K(o=-0.12,f=-0.99) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.569 2.812 12.116 1.00 0.00 N ATOM 303 CA ALA A 23 -37.941 2.771 13.426 1.00 0.00 C ATOM 304 C ALA A 23 -36.509 2.251 13.284 1.00 0.00 C ATOM 305 O ALA A 23 -35.887 1.858 14.269 1.00 0.00 O ATOM 306 CB ALA A 23 -38.783 1.910 14.370 1.00 0.00 C ATOM 0 HA ALA A 23 -37.888 3.771 13.857 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.312 1.879 15.352 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.781 2.338 14.460 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.857 0.898 13.971 1.00 0.00 H new ATOM 312 N GLN A 24 -36.028 2.265 12.049 1.00 0.00 N ATOM 313 CA GLN A 24 -34.681 1.800 11.765 1.00 0.00 C ATOM 314 C GLN A 24 -33.654 2.842 12.213 1.00 0.00 C ATOM 315 O GLN A 24 -32.450 2.624 12.091 1.00 0.00 O ATOM 316 CB GLN A 24 -34.517 1.470 10.281 1.00 0.00 C ATOM 317 CG GLN A 24 -35.193 0.142 9.935 1.00 0.00 C ATOM 318 CD GLN A 24 -34.275 -1.040 10.254 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.394 -1.398 9.489 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.530 -1.623 11.421 1.00 0.00 N ATOM 0 H GLN A 24 -36.547 2.591 11.234 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.507 0.883 12.328 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -34.948 2.269 9.678 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.457 1.418 10.032 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -36.123 0.046 10.495 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -35.455 0.128 8.877 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.283 -1.272 12.013 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -33.973 -2.421 11.725 1.00 0.00 H new ATOM 329 N ALA A 25 -34.168 3.952 12.722 1.00 0.00 N ATOM 330 CA ALA A 25 -33.311 5.028 13.189 1.00 0.00 C ATOM 331 C ALA A 25 -32.421 4.511 14.320 1.00 0.00 C ATOM 332 O ALA A 25 -31.381 5.098 14.615 1.00 0.00 O ATOM 333 CB ALA A 25 -34.172 6.216 13.622 1.00 0.00 C ATOM 0 H ALA A 25 -35.168 4.129 12.821 1.00 0.00 H new ATOM 0 HA ALA A 25 -32.658 5.374 12.387 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -33.529 7.023 13.972 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -34.763 6.565 12.775 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -34.839 5.908 14.427 1.00 0.00 H new ATOM 339 N ARG A 26 -32.861 3.417 14.924 1.00 0.00 N ATOM 340 CA ARG A 26 -32.117 2.814 16.017 1.00 0.00 C ATOM 341 C ARG A 26 -30.852 2.136 15.487 1.00 0.00 C ATOM 342 O ARG A 26 -29.839 2.074 16.182 1.00 0.00 O ATOM 343 CB ARG A 26 -32.968 1.781 16.759 1.00 0.00 C ATOM 344 CG ARG A 26 -32.580 1.712 18.237 1.00 0.00 C ATOM 345 CD ARG A 26 -33.777 1.307 19.100 1.00 0.00 C ATOM 346 NE ARG A 26 -33.727 2.014 20.399 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.378 1.604 21.509 1.00 0.00 C ATOM 348 NH1 ARG A 26 -35.135 0.487 21.486 1.00 0.00 N ATOM 349 NH2 ARG A 26 -34.263 2.313 22.616 1.00 0.00 N ATOM 0 H ARG A 26 -33.724 2.932 14.677 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.844 3.609 16.711 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -34.023 2.040 16.668 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.840 0.801 16.299 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.771 0.994 18.371 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.203 2.681 18.563 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.706 1.545 18.582 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.770 0.229 19.263 1.00 0.00 H new ATOM 0 HE ARG A 26 -33.166 2.864 20.460 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -35.219 -0.055 20.626 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -35.623 0.184 22.329 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -33.689 3.156 22.624 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -34.748 2.018 23.463 1.00 0.00 H new ATOM 362 N ALA A 27 -30.952 1.644 14.261 1.00 0.00 N ATOM 363 CA ALA A 27 -29.828 0.973 13.630 1.00 0.00 C ATOM 364 C ALA A 27 -28.743 2.002 13.303 1.00 0.00 C ATOM 365 O ALA A 27 -27.556 1.680 13.308 1.00 0.00 O ATOM 366 CB ALA A 27 -30.313 0.223 12.388 1.00 0.00 C ATOM 0 H ALA A 27 -31.794 1.697 13.688 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.392 0.237 14.306 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.470 -0.280 11.915 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -31.060 -0.516 12.678 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.755 0.930 11.685 1.00 0.00 H new ATOM 372 N ARG A 28 -29.190 3.218 13.025 1.00 0.00 N ATOM 373 CA ARG A 28 -28.273 4.295 12.697 1.00 0.00 C ATOM 374 C ARG A 28 -27.339 4.575 13.876 1.00 0.00 C ATOM 375 O ARG A 28 -26.195 4.984 13.682 1.00 0.00 O ATOM 376 CB ARG A 28 -29.031 5.575 12.341 1.00 0.00 C ATOM 377 CG ARG A 28 -28.281 6.379 11.277 1.00 0.00 C ATOM 378 CD ARG A 28 -28.848 7.795 11.159 1.00 0.00 C ATOM 379 NE ARG A 28 -30.194 7.752 10.544 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.420 7.782 9.213 1.00 0.00 C ATOM 381 NH1 ARG A 28 -29.389 7.854 8.345 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.664 7.738 8.774 1.00 0.00 N ATOM 0 H ARG A 28 -30.176 3.481 13.020 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.688 3.980 11.833 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.027 5.323 11.976 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.164 6.184 13.235 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -27.222 6.427 11.532 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.354 5.873 10.315 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -28.904 8.256 12.145 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.183 8.413 10.555 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.001 7.696 11.165 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -28.431 7.886 8.693 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.568 7.876 7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -32.437 7.682 9.437 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.852 7.760 7.772 1.00 0.00 H new ATOM 395 N GLU A 29 -27.861 4.344 15.071 1.00 0.00 N ATOM 396 CA GLU A 29 -27.088 4.566 16.281 1.00 0.00 C ATOM 397 C GLU A 29 -26.163 3.377 16.546 1.00 0.00 C ATOM 398 O GLU A 29 -25.131 3.522 17.200 1.00 0.00 O ATOM 399 CB GLU A 29 -28.006 4.824 17.478 1.00 0.00 C ATOM 400 CG GLU A 29 -27.569 6.074 18.245 1.00 0.00 C ATOM 401 CD GLU A 29 -28.524 6.367 19.404 1.00 0.00 C ATOM 402 OE1 GLU A 29 -29.726 6.572 19.180 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.976 6.377 20.572 1.00 0.00 O ATOM 0 H GLU A 29 -28.810 4.005 15.228 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.473 5.454 16.138 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.033 4.945 17.134 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.992 3.961 18.144 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.558 5.935 18.628 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.539 6.928 17.569 1.00 0.00 H new ATOM 411 N ARG A 30 -26.564 2.228 16.023 1.00 0.00 N ATOM 412 CA ARG A 30 -25.783 1.015 16.194 1.00 0.00 C ATOM 413 C ARG A 30 -24.778 0.864 15.050 1.00 0.00 C ATOM 414 O ARG A 30 -23.715 0.271 15.227 1.00 0.00 O ATOM 415 CB ARG A 30 -26.686 -0.220 16.236 1.00 0.00 C ATOM 416 CG ARG A 30 -27.011 -0.613 17.679 1.00 0.00 C ATOM 417 CD ARG A 30 -26.358 -1.948 18.043 1.00 0.00 C ATOM 418 NE ARG A 30 -27.300 -2.773 18.831 1.00 0.00 N ATOM 419 CZ ARG A 30 -28.297 -3.507 18.292 1.00 0.00 C ATOM 420 NH1 ARG A 30 -28.490 -3.523 16.956 1.00 0.00 N ATOM 421 NH2 ARG A 30 -29.080 -4.208 19.090 1.00 0.00 N ATOM 0 H ARG A 30 -27.420 2.111 15.480 1.00 0.00 H new ATOM 0 HA ARG A 30 -25.250 1.095 17.142 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.610 -0.018 15.693 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -26.195 -1.052 15.731 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.662 0.164 18.359 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -28.091 -0.686 17.806 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.067 -2.479 17.137 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -25.448 -1.773 18.616 1.00 0.00 H new ATOM 0 HE ARG A 30 -27.189 -2.788 19.845 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -27.880 -2.978 16.346 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -29.245 -4.080 16.556 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -28.928 -4.190 20.098 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -29.838 -4.768 18.698 1.00 0.00 H new ATOM 434 N GLU A 31 -25.150 1.412 13.902 1.00 0.00 N ATOM 435 CA GLU A 31 -24.294 1.346 12.730 1.00 0.00 C ATOM 436 C GLU A 31 -23.282 2.493 12.747 1.00 0.00 C ATOM 437 O GLU A 31 -22.577 2.718 11.764 1.00 0.00 O ATOM 438 CB GLU A 31 -25.123 1.366 11.444 1.00 0.00 C ATOM 439 CG GLU A 31 -25.273 -0.043 10.867 1.00 0.00 C ATOM 440 CD GLU A 31 -26.744 -0.373 10.602 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.494 -0.665 11.545 1.00 0.00 O ATOM 442 OE2 GLU A 31 -27.100 -0.318 9.363 1.00 0.00 O ATOM 0 H GLU A 31 -26.032 1.903 13.759 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.747 0.404 12.756 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.108 1.786 11.648 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.646 2.015 10.709 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.706 -0.122 9.940 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.853 -0.771 11.561 1.00 0.00 H new ATOM 450 N ARG A 32 -23.241 3.188 13.874 1.00 0.00 N ATOM 451 CA ARG A 32 -22.327 4.306 14.032 1.00 0.00 C ATOM 452 C ARG A 32 -20.881 3.837 13.863 1.00 0.00 C ATOM 453 O ARG A 32 -20.021 4.604 13.433 1.00 0.00 O ATOM 454 CB ARG A 32 -22.487 4.959 15.407 1.00 0.00 C ATOM 455 CG ARG A 32 -22.855 6.438 15.272 1.00 0.00 C ATOM 456 CD ARG A 32 -21.612 7.290 15.005 1.00 0.00 C ATOM 457 NE ARG A 32 -21.396 7.427 13.547 1.00 0.00 N ATOM 458 CZ ARG A 32 -20.535 8.305 12.989 1.00 0.00 C ATOM 459 NH1 ARG A 32 -19.802 9.132 13.764 1.00 0.00 N ATOM 460 NH2 ARG A 32 -20.422 8.342 11.675 1.00 0.00 N ATOM 0 H ARG A 32 -23.827 2.998 14.687 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.567 5.041 13.264 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.260 4.439 15.973 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -21.559 4.861 15.970 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.570 6.566 14.459 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.345 6.779 16.184 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -21.732 8.274 15.457 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.739 6.830 15.469 1.00 0.00 H new ATOM 0 HE ARG A 32 -21.931 6.821 12.925 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -19.896 9.097 14.779 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -19.154 9.792 13.335 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -20.980 7.714 11.097 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.776 8.999 11.237 1.00 0.00 H new ATOM 473 N LEU A 33 -20.656 2.578 14.211 1.00 0.00 N ATOM 474 CA LEU A 33 -19.329 1.997 14.103 1.00 0.00 C ATOM 475 C LEU A 33 -19.155 1.387 12.711 1.00 0.00 C ATOM 476 O LEU A 33 -18.039 1.066 12.304 1.00 0.00 O ATOM 477 CB LEU A 33 -19.083 1.007 15.243 1.00 0.00 C ATOM 478 CG LEU A 33 -17.823 1.244 16.078 1.00 0.00 C ATOM 479 CD1 LEU A 33 -16.563 1.101 15.221 1.00 0.00 C ATOM 480 CD2 LEU A 33 -17.883 2.597 16.789 1.00 0.00 C ATOM 0 H LEU A 33 -21.371 1.944 14.568 1.00 0.00 H new ATOM 0 HA LEU A 33 -18.566 2.768 14.211 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -19.946 1.029 15.909 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -19.032 0.003 14.821 1.00 0.00 H new ATOM 0 HG LEU A 33 -17.775 0.477 16.851 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -15.682 1.274 15.838 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -16.520 0.096 14.802 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -16.589 1.831 14.412 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -16.975 2.740 17.375 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -17.967 3.393 16.049 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.750 2.623 17.450 1.00 0.00 H new ATOM 492 N ALA A 34 -20.275 1.245 12.018 1.00 0.00 N ATOM 493 CA ALA A 34 -20.261 0.679 10.680 1.00 0.00 C ATOM 494 C ALA A 34 -19.888 1.770 9.674 1.00 0.00 C ATOM 495 O ALA A 34 -19.900 1.535 8.466 1.00 0.00 O ATOM 496 CB ALA A 34 -21.622 0.048 10.377 1.00 0.00 C ATOM 0 H ALA A 34 -21.199 1.512 12.358 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.512 -0.110 10.605 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.611 -0.376 9.373 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.827 -0.740 11.102 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.399 0.810 10.440 1.00 0.00 H new ATOM 502 N HIS A 35 -19.565 2.938 10.208 1.00 0.00 N ATOM 503 CA HIS A 35 -19.189 4.065 9.372 1.00 0.00 C ATOM 504 C HIS A 35 -17.674 4.059 9.154 1.00 0.00 C ATOM 505 O HIS A 35 -17.164 4.785 8.302 1.00 0.00 O ATOM 506 CB HIS A 35 -19.697 5.379 9.970 1.00 0.00 C ATOM 507 CG HIS A 35 -19.786 6.512 8.977 1.00 0.00 C ATOM 508 ND1 HIS A 35 -18.670 7.156 8.471 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.869 7.108 8.400 1.00 0.00 C ATOM 510 CE1 HIS A 35 -19.075 8.096 7.630 1.00 0.00 C ATOM 511 NE2 HIS A 35 -20.438 8.066 7.588 1.00 0.00 N ATOM 0 H HIS A 35 -19.556 3.129 11.210 1.00 0.00 H new ATOM 0 HA HIS A 35 -19.662 3.971 8.395 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -20.683 5.212 10.404 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -19.036 5.675 10.785 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -17.701 6.943 8.706 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -21.902 6.845 8.574 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -18.438 8.768 7.075 1.00 0.00 H new ATOM 519 N SER A 36 -16.999 3.233 9.938 1.00 0.00 N ATOM 520 CA SER A 36 -15.553 3.123 9.842 1.00 0.00 C ATOM 521 C SER A 36 -15.178 2.038 8.831 1.00 0.00 C ATOM 522 O SER A 36 -14.058 2.019 8.322 1.00 0.00 O ATOM 523 CB SER A 36 -14.932 2.816 11.206 1.00 0.00 C ATOM 524 OG SER A 36 -14.585 4.003 11.914 1.00 0.00 O ATOM 0 H SER A 36 -17.426 2.633 10.643 1.00 0.00 H new ATOM 0 HA SER A 36 -15.158 4.080 9.501 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.634 2.231 11.801 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.042 2.202 11.069 1.00 0.00 H new ATOM 0 HG SER A 36 -14.193 3.765 12.780 1.00 0.00 H new ATOM 530 N ARG A 37 -16.135 1.160 8.569 1.00 0.00 N ATOM 531 CA ARG A 37 -15.919 0.074 7.628 1.00 0.00 C ATOM 532 C ARG A 37 -16.311 0.511 6.215 1.00 0.00 C ATOM 533 O ARG A 37 -16.413 -0.318 5.312 1.00 0.00 O ATOM 534 CB ARG A 37 -16.732 -1.162 8.017 1.00 0.00 C ATOM 535 CG ARG A 37 -15.904 -2.438 7.849 1.00 0.00 C ATOM 536 CD ARG A 37 -16.508 -3.592 8.651 1.00 0.00 C ATOM 537 NE ARG A 37 -15.753 -3.784 9.909 1.00 0.00 N ATOM 538 CZ ARG A 37 -14.602 -4.483 10.003 1.00 0.00 C ATOM 539 NH1 ARG A 37 -14.062 -5.064 8.910 1.00 0.00 N ATOM 540 NH2 ARG A 37 -14.011 -4.590 11.178 1.00 0.00 N ATOM 0 H ARG A 37 -17.063 1.179 8.992 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.859 -0.181 7.652 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.063 -1.073 9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.628 -1.222 7.399 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.857 -2.709 6.794 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.881 -2.258 8.178 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.554 -3.383 8.874 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.485 -4.508 8.060 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.126 -3.361 10.759 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.524 -4.976 8.005 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.192 -5.590 8.990 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.424 -4.148 11.999 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.141 -5.115 11.265 1.00 0.00 H new ATOM 553 N ALA A 38 -16.521 1.811 6.068 1.00 0.00 N ATOM 554 CA ALA A 38 -16.900 2.367 4.781 1.00 0.00 C ATOM 555 C ALA A 38 -15.745 2.190 3.794 1.00 0.00 C ATOM 556 O ALA A 38 -15.893 1.523 2.771 1.00 0.00 O ATOM 557 CB ALA A 38 -17.299 3.834 4.955 1.00 0.00 C ATOM 0 H ALA A 38 -16.436 2.495 6.820 1.00 0.00 H new ATOM 0 HA ALA A 38 -17.764 1.841 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.583 4.251 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -18.142 3.903 5.642 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.456 4.395 5.358 1.00 0.00 H new