USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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 18 ASN : amide:sc= -2.1! K(o=-2.1!,f=-0.17) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 156:sc= -0.285 (180deg=-1.05) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00618) USER MOD Single : A 31 GLN : amide:sc= -0.0757 X(o=-0.076,f=-0.0025) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 4.552 0.860 4.665 1.00 2.19 N ATOM 279 CA ASN A 18 3.361 0.041 4.568 1.00 1.93 C ATOM 280 C ASN A 18 3.733 -1.415 4.381 1.00 2.25 C ATOM 281 O ASN A 18 3.929 -2.124 5.366 1.00 2.30 O ATOM 282 CB ASN A 18 2.446 0.526 3.439 1.00 1.95 C ATOM 283 CG ASN A 18 1.909 1.913 3.685 1.00 2.28 C ATOM 284 OD1 ASN A 18 1.572 2.637 2.748 1.00 2.71 O ATOM 285 ND2 ASN A 18 1.855 2.297 4.941 1.00 2.47 N ATOM 0 HA ASN A 18 2.807 0.135 5.502 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.998 0.515 2.499 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.613 -0.168 3.328 1.00 1.95 H new ATOM 0 HD21 ASN A 18 1.522 3.233 5.174 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.146 1.659 5.682 1.00 2.47 H new ATOM 292 N SER A 19 3.871 -1.833 3.121 1.00 2.89 N ATOM 293 CA SER A 19 4.121 -3.229 2.750 1.00 3.53 C ATOM 294 C SER A 19 2.973 -4.141 3.179 1.00 3.72 C ATOM 295 O SER A 19 2.379 -4.830 2.351 1.00 4.14 O ATOM 296 CB SER A 19 5.461 -3.701 3.332 1.00 4.45 C ATOM 297 OG SER A 19 5.813 -4.986 2.845 1.00 5.09 O ATOM 0 H SER A 19 3.812 -1.205 2.320 1.00 2.89 H new ATOM 0 HA SER A 19 4.180 -3.286 1.663 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.243 -2.986 3.075 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.398 -3.727 4.420 1.00 4.45 H new ATOM 0 HG SER A 19 6.671 -5.259 3.232 1.00 5.09 H new ATOM 303 N MET A 20 2.623 -4.092 4.453 1.00 3.63 N ATOM 304 CA MET A 20 1.581 -4.926 4.996 1.00 4.17 C ATOM 305 C MET A 20 0.259 -4.334 4.601 1.00 3.62 C ATOM 306 O MET A 20 -0.742 -5.018 4.466 1.00 4.03 O ATOM 307 CB MET A 20 1.717 -4.960 6.514 1.00 4.80 C ATOM 308 CG MET A 20 1.300 -3.662 7.198 1.00 4.40 C ATOM 309 SD MET A 20 1.676 -3.649 8.961 1.00 5.36 S ATOM 310 CE MET A 20 3.458 -3.850 8.929 1.00 5.65 C ATOM 0 H MET A 20 3.058 -3.470 5.135 1.00 3.63 H new ATOM 0 HA MET A 20 1.654 -5.945 4.615 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.111 -5.777 6.906 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.753 -5.179 6.772 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.806 -2.825 6.717 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.230 -3.511 7.058 1.00 4.40 H new ATOM 0 HE1 MET A 20 3.886 -3.449 9.848 1.00 5.65 H new ATOM 0 HE2 MET A 20 3.703 -4.909 8.847 1.00 5.65 H new ATOM 0 HE3 MET A 20 3.869 -3.315 8.073 1.00 5.65 H new ATOM 320 N GLU A 21 0.305 -3.037 4.409 1.00 2.82 N ATOM 321 CA GLU A 21 -0.849 -2.268 4.027 1.00 2.45 C ATOM 322 C GLU A 21 -1.110 -2.385 2.540 1.00 1.91 C ATOM 323 O GLU A 21 -2.245 -2.628 2.133 1.00 2.00 O ATOM 324 CB GLU A 21 -0.636 -0.824 4.450 1.00 2.25 C ATOM 325 CG GLU A 21 -0.489 -0.726 5.951 1.00 2.89 C ATOM 326 CD GLU A 21 -0.178 0.670 6.449 1.00 3.67 C ATOM 327 OE1 GLU A 21 -0.998 1.580 6.208 1.00 4.31 O ATOM 328 OE2 GLU A 21 0.890 0.867 7.068 1.00 3.98 O ATOM 0 H GLU A 21 1.155 -2.483 4.515 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.734 -2.657 4.531 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.255 -0.425 3.965 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.478 -0.215 4.121 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -1.411 -1.071 6.419 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.304 -1.401 6.273 1.00 2.89 H new ATOM 335 N ARG A 22 -0.051 -2.247 1.737 1.00 1.71 N ATOM 336 CA ARG A 22 -0.173 -2.348 0.283 1.00 1.84 C ATOM 337 C ARG A 22 -0.947 -3.577 -0.113 1.00 2.09 C ATOM 338 O ARG A 22 -2.027 -3.478 -0.675 1.00 1.80 O ATOM 339 CB ARG A 22 1.169 -2.448 -0.416 1.00 2.59 C ATOM 340 CG ARG A 22 1.855 -1.133 -0.701 1.00 2.85 C ATOM 341 CD ARG A 22 2.903 -0.841 0.335 1.00 2.77 C ATOM 342 NE ARG A 22 3.682 0.357 0.029 1.00 2.85 N ATOM 343 CZ ARG A 22 4.576 0.436 -0.967 1.00 3.71 C ATOM 344 NH1 ARG A 22 4.748 -0.583 -1.803 1.00 4.62 N ATOM 345 NH2 ARG A 22 5.298 1.538 -1.129 1.00 3.92 N ATOM 0 H ARG A 22 0.896 -2.066 2.069 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.683 -1.434 -0.021 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.833 -3.059 0.196 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.029 -2.976 -1.359 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.313 -1.164 -1.689 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.119 -0.330 -0.716 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.423 -0.719 1.306 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.575 -1.695 0.416 1.00 2.77 H new ATOM 0 HE ARG A 22 3.537 1.184 0.609 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.197 -1.434 -1.690 1.00 4.62 H new ATOM 0 HH12 ARG A 22 5.431 -0.514 -2.558 1.00 4.62 H new ATOM 0 HH21 ARG A 22 5.173 2.327 -0.495 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.978 1.596 -1.888 1.00 3.92 H new ATOM 359 N VAL A 23 -0.393 -4.733 0.220 1.00 2.84 N ATOM 360 CA VAL A 23 -0.880 -6.009 -0.261 1.00 3.44 C ATOM 361 C VAL A 23 -2.291 -6.316 0.233 1.00 3.21 C ATOM 362 O VAL A 23 -2.795 -7.406 0.003 1.00 3.61 O ATOM 363 CB VAL A 23 0.058 -7.110 0.215 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.440 -6.976 -0.407 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.119 -6.998 1.699 1.00 4.66 C ATOM 0 H VAL A 23 0.415 -4.808 0.838 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.911 -5.961 -1.349 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.310 -8.090 -0.089 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.082 -7.779 -0.044 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.358 -7.039 -1.492 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.871 -6.014 -0.131 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.781 -7.768 2.095 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.500 -6.015 1.974 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.880 -7.129 2.115 1.00 4.66 H new ATOM 375 N GLU A 24 -2.901 -5.379 0.950 1.00 2.83 N ATOM 376 CA GLU A 24 -4.311 -5.472 1.270 1.00 3.01 C ATOM 377 C GLU A 24 -5.094 -4.582 0.325 1.00 2.32 C ATOM 378 O GLU A 24 -6.121 -4.991 -0.230 1.00 2.43 O ATOM 379 CB GLU A 24 -4.592 -5.032 2.703 1.00 3.49 C ATOM 380 CG GLU A 24 -3.532 -5.452 3.690 1.00 4.04 C ATOM 381 CD GLU A 24 -3.844 -5.004 5.103 1.00 4.75 C ATOM 382 OE1 GLU A 24 -3.620 -3.817 5.416 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.291 -5.841 5.917 1.00 5.15 O ATOM 0 H GLU A 24 -2.437 -4.549 1.318 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.613 -6.514 1.164 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.688 -3.946 2.727 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.551 -5.443 3.018 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.432 -6.537 3.670 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.571 -5.037 3.385 1.00 4.04 H new ATOM 390 N TRP A 25 -4.613 -3.360 0.122 1.00 1.79 N ATOM 391 CA TRP A 25 -5.306 -2.464 -0.767 1.00 1.68 C ATOM 392 C TRP A 25 -5.051 -2.772 -2.218 1.00 1.52 C ATOM 393 O TRP A 25 -5.824 -2.347 -3.074 1.00 1.85 O ATOM 394 CB TRP A 25 -5.058 -0.990 -0.509 1.00 2.10 C ATOM 395 CG TRP A 25 -3.650 -0.499 -0.328 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.031 -0.242 0.849 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.724 -0.122 -1.354 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.794 0.306 0.628 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.578 0.382 -0.720 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.754 -0.164 -2.743 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.481 0.859 -1.431 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.661 0.300 -3.451 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.541 0.811 -2.794 1.00 3.67 C ATOM 0 H TRP A 25 -3.768 -2.984 0.553 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.355 -2.651 -0.539 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.494 -0.435 -1.340 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.617 -0.716 0.386 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.452 -0.441 1.823 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.141 0.608 1.351 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.618 -0.553 -3.261 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.387 1.253 -0.923 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.674 0.266 -4.530 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.294 1.175 -3.374 1.00 3.67 H new ATOM 414 N LEU A 26 -3.987 -3.509 -2.510 1.00 1.68 N ATOM 415 CA LEU A 26 -3.723 -3.918 -3.869 1.00 2.31 C ATOM 416 C LEU A 26 -4.945 -4.544 -4.495 1.00 2.21 C ATOM 417 O LEU A 26 -5.142 -4.477 -5.695 1.00 2.72 O ATOM 418 CB LEU A 26 -2.573 -4.930 -3.957 1.00 3.08 C ATOM 419 CG LEU A 26 -1.276 -4.530 -3.270 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.101 -5.325 -3.811 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.064 -3.051 -3.423 1.00 3.08 C ATOM 0 H LEU A 26 -3.302 -3.830 -1.825 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.444 -3.012 -4.407 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.912 -5.873 -3.528 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.360 -5.117 -5.010 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.349 -4.761 -2.207 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.812 -5.017 -3.301 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.271 -6.388 -3.640 1.00 4.28 H new ATOM 0 HD13 LEU A 26 0.001 -5.141 -4.881 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.135 -2.764 -2.931 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.007 -2.799 -4.482 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.897 -2.515 -2.967 1.00 3.08 H new ATOM 433 N ARG A 27 -5.771 -5.130 -3.662 1.00 1.86 N ATOM 434 CA ARG A 27 -6.884 -5.906 -4.133 1.00 2.01 C ATOM 435 C ARG A 27 -8.185 -5.131 -3.997 1.00 1.93 C ATOM 436 O ARG A 27 -9.007 -5.117 -4.912 1.00 2.35 O ATOM 437 CB ARG A 27 -6.943 -7.218 -3.366 1.00 2.73 C ATOM 438 CG ARG A 27 -5.599 -7.934 -3.307 1.00 3.40 C ATOM 439 CD ARG A 27 -4.771 -7.515 -2.089 1.00 3.51 C ATOM 440 NE ARG A 27 -5.589 -7.508 -0.893 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.619 -8.503 0.000 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.863 -9.580 -0.183 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.390 -8.411 1.075 1.00 5.96 N ATOM 0 H ARG A 27 -5.689 -5.081 -2.647 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.747 -6.121 -5.193 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.290 -7.024 -2.351 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.677 -7.873 -3.834 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.764 -9.011 -3.278 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.037 -7.722 -4.216 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -3.933 -8.200 -1.959 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.349 -6.523 -2.253 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.179 -6.694 -0.722 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.261 -9.647 -1.004 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.885 -10.340 0.497 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -6.962 -7.580 1.223 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.411 -9.172 1.754 1.00 5.96 H new ATOM 457 N LYS A 28 -8.359 -4.455 -2.866 1.00 1.93 N ATOM 458 CA LYS A 28 -9.588 -3.722 -2.605 1.00 2.65 C ATOM 459 C LYS A 28 -9.612 -2.390 -3.354 1.00 2.99 C ATOM 460 O LYS A 28 -10.615 -1.681 -3.338 1.00 3.82 O ATOM 461 CB LYS A 28 -9.756 -3.494 -1.111 1.00 3.34 C ATOM 462 CG LYS A 28 -8.685 -2.608 -0.553 1.00 3.22 C ATOM 463 CD LYS A 28 -8.932 -2.259 0.894 1.00 4.01 C ATOM 464 CE LYS A 28 -7.973 -1.179 1.339 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.178 -0.786 2.754 1.00 4.78 N ATOM 0 H LYS A 28 -7.666 -4.401 -2.119 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.422 -4.323 -2.968 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.732 -3.047 -0.920 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.738 -4.453 -0.594 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.719 -3.105 -0.646 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.630 -1.692 -1.142 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.960 -1.920 1.024 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.808 -3.145 1.516 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.949 -1.530 1.207 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.095 -0.304 0.701 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.497 -0.043 3.010 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.146 -0.426 2.877 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.036 -1.613 3.368 1.00 4.78 H new ATOM 479 N LYS A 29 -8.510 -2.048 -4.013 1.00 2.72 N ATOM 480 CA LYS A 29 -8.457 -0.810 -4.775 1.00 3.59 C ATOM 481 C LYS A 29 -8.304 -1.066 -6.273 1.00 3.89 C ATOM 482 O LYS A 29 -8.848 -0.314 -7.077 1.00 4.77 O ATOM 483 CB LYS A 29 -7.308 0.096 -4.297 1.00 3.95 C ATOM 484 CG LYS A 29 -7.374 0.498 -2.826 1.00 3.80 C ATOM 485 CD LYS A 29 -8.727 1.102 -2.465 1.00 4.50 C ATOM 486 CE LYS A 29 -9.022 2.358 -3.279 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.150 3.499 -2.901 1.00 5.96 N ATOM 0 H LYS A 29 -7.654 -2.603 -4.034 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.408 -0.305 -4.603 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.363 -0.416 -4.476 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.301 1.000 -4.905 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.188 -0.376 -2.202 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.585 1.218 -2.610 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.512 0.365 -2.637 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.745 1.345 -1.403 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.890 2.140 -4.339 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -10.065 2.641 -3.139 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.424 4.341 -3.446 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -8.256 3.695 -1.885 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.159 3.261 -3.106 1.00 5.96 H new ATOM 501 N LEU A 30 -7.576 -2.122 -6.648 1.00 3.45 N ATOM 502 CA LEU A 30 -7.286 -2.387 -8.056 1.00 4.19 C ATOM 503 C LEU A 30 -8.576 -2.526 -8.863 1.00 4.58 C ATOM 504 O LEU A 30 -8.667 -2.056 -9.997 1.00 5.50 O ATOM 505 CB LEU A 30 -6.400 -3.633 -8.198 1.00 4.02 C ATOM 506 CG LEU A 30 -7.103 -4.931 -8.604 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.837 -5.236 -10.069 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.659 -6.097 -7.729 1.00 3.49 C ATOM 0 H LEU A 30 -7.180 -2.802 -5.999 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.737 -1.537 -8.460 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.627 -3.419 -8.936 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.895 -3.802 -7.247 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.175 -4.794 -8.460 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.342 -6.161 -10.346 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.213 -4.419 -10.685 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.764 -5.347 -10.229 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.176 -7.004 -8.042 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.583 -6.239 -7.830 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.900 -5.883 -6.688 1.00 3.49 H new ATOM 520 N GLN A 31 -9.565 -3.164 -8.256 1.00 3.94 N ATOM 521 CA GLN A 31 -10.888 -3.302 -8.848 1.00 4.30 C ATOM 522 C GLN A 31 -11.899 -3.599 -7.759 1.00 3.72 C ATOM 523 O GLN A 31 -12.981 -4.110 -8.023 1.00 3.87 O ATOM 524 CB GLN A 31 -10.892 -4.401 -9.920 1.00 4.67 C ATOM 525 CG GLN A 31 -10.171 -5.681 -9.511 1.00 4.35 C ATOM 526 CD GLN A 31 -11.060 -6.698 -8.824 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.732 -7.481 -9.487 1.00 4.14 O ATOM 528 NE2 GLN A 31 -11.038 -6.737 -7.498 1.00 3.24 N ATOM 0 H GLN A 31 -9.474 -3.601 -7.339 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.161 -2.367 -9.337 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.925 -4.644 -10.170 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.428 -4.010 -10.826 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.732 -6.138 -10.398 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.348 -5.425 -8.844 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.468 -6.070 -6.978 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -11.591 -7.434 -6.999 1.00 3.24 H new ATOM 537 N ASP A 32 -11.517 -3.198 -6.540 1.00 3.37 N ATOM 538 CA ASP A 32 -12.183 -3.591 -5.296 1.00 3.17 C ATOM 539 C ASP A 32 -12.581 -5.053 -5.296 1.00 3.14 C ATOM 540 O ASP A 32 -13.568 -5.473 -5.887 1.00 3.47 O ATOM 541 CB ASP A 32 -13.347 -2.666 -4.912 1.00 3.99 C ATOM 542 CG ASP A 32 -14.455 -2.554 -5.946 1.00 4.29 C ATOM 543 OD1 ASP A 32 -15.420 -3.344 -5.891 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.377 -1.644 -6.802 1.00 4.65 O ATOM 0 H ASP A 32 -10.720 -2.579 -6.390 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.439 -3.467 -4.509 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.780 -3.022 -3.977 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.950 -1.669 -4.720 1.00 3.99 H new