USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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 :FLIP amide:sc= -0.14 F(o=-2.1!,f=-0.14) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 4.101 -0.113 6.054 1.00 2.19 N ATOM 279 CA ASN A 18 2.935 0.084 5.205 1.00 1.93 C ATOM 280 C ASN A 18 2.797 -0.984 4.129 1.00 2.25 C ATOM 281 O ASN A 18 1.720 -1.157 3.578 1.00 2.30 O ATOM 282 CB ASN A 18 2.949 1.496 4.601 1.00 1.95 C ATOM 283 CG ASN A 18 2.721 2.556 5.662 1.00 2.28 C ATOM 284 OD1 ASN A 18 2.068 2.174 6.752 1.00 2.71 O flip ATOM 285 ND2 ASN A 18 3.152 3.698 5.524 1.00 2.47 N flip ATOM 0 HA ASN A 18 2.054 -0.017 5.838 1.00 1.93 H new ATOM 0 HB2 ASN A 18 3.905 1.673 4.108 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.177 1.573 3.836 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.650 3.956 4.672 1.00 2.47 H new ATOM 0 HD22 ASN A 18 3.012 4.388 6.262 1.00 2.47 H new ATOM 292 N SER A 19 3.863 -1.723 3.848 1.00 2.89 N ATOM 293 CA SER A 19 3.811 -2.793 2.861 1.00 3.53 C ATOM 294 C SER A 19 3.006 -3.983 3.368 1.00 3.72 C ATOM 295 O SER A 19 2.862 -4.986 2.675 1.00 4.14 O ATOM 296 CB SER A 19 5.222 -3.211 2.457 1.00 4.45 C ATOM 297 OG SER A 19 5.868 -2.149 1.775 1.00 5.09 O ATOM 0 H SER A 19 4.774 -1.601 4.290 1.00 2.89 H new ATOM 0 HA SER A 19 3.299 -2.413 1.977 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.795 -3.487 3.342 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.179 -4.092 1.817 1.00 4.45 H new ATOM 0 HG SER A 19 6.773 -2.426 1.521 1.00 5.09 H new ATOM 303 N MET A 20 2.455 -3.856 4.569 1.00 3.63 N ATOM 304 CA MET A 20 1.519 -4.840 5.071 1.00 4.17 C ATOM 305 C MET A 20 0.118 -4.310 4.862 1.00 3.62 C ATOM 306 O MET A 20 -0.868 -4.988 5.104 1.00 4.03 O ATOM 307 CB MET A 20 1.750 -5.130 6.553 1.00 4.80 C ATOM 308 CG MET A 20 2.711 -4.174 7.250 1.00 4.40 C ATOM 309 SD MET A 20 2.957 -4.604 8.985 1.00 5.36 S ATOM 310 CE MET A 20 4.200 -3.409 9.471 1.00 5.65 C ATOM 0 H MET A 20 2.642 -3.083 5.207 1.00 3.63 H new ATOM 0 HA MET A 20 1.662 -5.776 4.531 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.790 -5.098 7.069 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.133 -6.146 6.655 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.671 -4.186 6.734 1.00 4.40 H new ATOM 0 HG3 MET A 20 2.324 -3.157 7.180 1.00 4.40 H new ATOM 0 HE1 MET A 20 4.452 -3.553 10.521 1.00 5.65 H new ATOM 0 HE2 MET A 20 5.093 -3.545 8.861 1.00 5.65 H new ATOM 0 HE3 MET A 20 3.812 -2.401 9.326 1.00 5.65 H new ATOM 320 N GLU A 21 0.075 -3.065 4.436 1.00 2.82 N ATOM 321 CA GLU A 21 -1.151 -2.406 4.039 1.00 2.45 C ATOM 322 C GLU A 21 -1.301 -2.496 2.532 1.00 1.91 C ATOM 323 O GLU A 21 -2.368 -2.835 2.028 1.00 2.00 O ATOM 324 CB GLU A 21 -1.112 -0.938 4.452 1.00 2.25 C ATOM 325 CG GLU A 21 -0.958 -0.723 5.934 1.00 2.89 C ATOM 326 CD GLU A 21 -1.986 -1.472 6.755 1.00 3.67 C ATOM 327 OE1 GLU A 21 -3.179 -1.122 6.669 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.606 -2.416 7.480 1.00 3.98 O ATOM 0 H GLU A 21 0.903 -2.474 4.355 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.994 -2.894 4.528 1.00 2.45 H new ATOM 0 HB2 GLU A 21 -0.286 -0.448 3.936 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -2.029 -0.453 4.118 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.040 -1.038 6.239 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -1.036 0.343 6.150 1.00 2.89 H new ATOM 335 N ARG A 22 -0.206 -2.189 1.829 1.00 1.71 N ATOM 336 CA ARG A 22 -0.185 -2.191 0.366 1.00 1.84 C ATOM 337 C ARG A 22 -0.827 -3.431 -0.200 1.00 2.09 C ATOM 338 O ARG A 22 -1.881 -3.353 -0.808 1.00 1.80 O ATOM 339 CB ARG A 22 1.236 -2.096 -0.173 1.00 2.59 C ATOM 340 CG ARG A 22 1.804 -0.682 -0.218 1.00 2.85 C ATOM 341 CD ARG A 22 2.613 -0.373 1.019 1.00 2.77 C ATOM 342 NE ARG A 22 2.867 1.056 1.208 1.00 2.85 N ATOM 343 CZ ARG A 22 4.014 1.658 0.884 1.00 3.71 C ATOM 344 NH1 ARG A 22 5.023 0.954 0.383 1.00 4.62 N ATOM 345 NH2 ARG A 22 4.155 2.961 1.082 1.00 3.92 N ATOM 0 H ARG A 22 0.684 -1.934 2.256 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.754 -1.315 0.054 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.887 -2.716 0.444 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.258 -2.514 -1.179 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.431 -0.568 -1.102 1.00 2.85 H new ATOM 0 HG3 ARG A 22 0.989 0.036 -0.310 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.088 -0.759 1.893 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.566 -0.899 0.961 1.00 2.77 H new ATOM 0 HE ARG A 22 2.123 1.626 1.611 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.924 -0.052 0.244 1.00 4.62 H new ATOM 0 HH12 ARG A 22 5.897 1.419 0.137 1.00 4.62 H new ATOM 0 HH21 ARG A 22 3.388 3.502 1.481 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.030 3.423 0.835 1.00 3.92 H new ATOM 359 N VAL A 23 -0.211 -4.573 0.045 1.00 2.84 N ATOM 360 CA VAL A 23 -0.643 -5.832 -0.526 1.00 3.44 C ATOM 361 C VAL A 23 -2.096 -6.149 -0.169 1.00 3.21 C ATOM 362 O VAL A 23 -2.696 -7.037 -0.758 1.00 3.61 O ATOM 363 CB VAL A 23 0.256 -6.945 0.000 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.678 -6.810 -0.529 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.224 -6.854 1.491 1.00 4.66 C ATOM 0 H VAL A 23 0.607 -4.652 0.649 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.574 -5.756 -1.611 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.101 -7.918 -0.338 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.292 -7.620 -0.134 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.668 -6.861 -1.618 1.00 4.83 H new ATOM 0 HG13 VAL A 23 2.094 -5.853 -0.214 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.855 -7.634 1.917 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.593 -5.877 1.804 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.800 -6.984 1.842 1.00 4.66 H new ATOM 375 N GLU A 24 -2.645 -5.414 0.798 1.00 2.83 N ATOM 376 CA GLU A 24 -4.025 -5.581 1.225 1.00 3.01 C ATOM 377 C GLU A 24 -4.925 -4.640 0.457 1.00 2.32 C ATOM 378 O GLU A 24 -6.084 -4.947 0.177 1.00 2.43 O ATOM 379 CB GLU A 24 -4.155 -5.294 2.709 1.00 3.49 C ATOM 380 CG GLU A 24 -3.070 -5.959 3.504 1.00 4.04 C ATOM 381 CD GLU A 24 -3.132 -7.475 3.436 1.00 4.75 C ATOM 382 OE1 GLU A 24 -3.923 -8.076 4.190 1.00 5.18 O ATOM 383 OE2 GLU A 24 -2.384 -8.076 2.638 1.00 5.15 O ATOM 0 H GLU A 24 -2.141 -4.686 1.305 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.323 -6.611 1.029 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.119 -4.217 2.875 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.127 -5.639 3.062 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.100 -5.623 3.137 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.144 -5.644 4.545 1.00 4.04 H new ATOM 390 N TRP A 25 -4.416 -3.478 0.120 1.00 1.79 N ATOM 391 CA TRP A 25 -5.183 -2.629 -0.748 1.00 1.68 C ATOM 392 C TRP A 25 -4.983 -2.986 -2.203 1.00 1.52 C ATOM 393 O TRP A 25 -5.729 -2.521 -3.064 1.00 1.85 O ATOM 394 CB TRP A 25 -4.992 -1.138 -0.541 1.00 2.10 C ATOM 395 CG TRP A 25 -3.613 -0.580 -0.400 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.991 -0.236 0.759 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.731 -0.200 -1.458 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.784 0.354 0.490 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.599 0.385 -0.870 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.788 -0.299 -2.844 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.540 0.885 -1.627 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.737 0.188 -3.597 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.628 0.779 -2.987 1.00 3.67 C ATOM 0 H TRP A 25 -3.512 -3.113 0.420 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.214 -2.831 -0.459 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.464 -0.630 -1.381 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.549 -0.860 0.354 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.390 -0.404 1.748 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.130 0.712 1.186 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.643 -0.751 -3.325 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.319 1.340 -1.156 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.773 0.111 -4.674 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.175 1.159 -3.601 1.00 3.67 H new ATOM 414 N LEU A 26 -4.000 -3.829 -2.482 1.00 1.68 N ATOM 415 CA LEU A 26 -3.773 -4.290 -3.843 1.00 2.31 C ATOM 416 C LEU A 26 -4.960 -5.072 -4.390 1.00 2.21 C ATOM 417 O LEU A 26 -4.955 -5.488 -5.538 1.00 2.72 O ATOM 418 CB LEU A 26 -2.520 -5.186 -3.959 1.00 3.08 C ATOM 419 CG LEU A 26 -1.220 -4.577 -3.460 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.018 -5.156 -4.184 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.293 -3.088 -3.602 1.00 3.08 C ATOM 0 H LEU A 26 -3.352 -4.205 -1.790 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.628 -3.382 -4.429 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.703 -6.107 -3.406 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.391 -5.463 -5.005 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.089 -4.825 -2.407 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.893 -4.697 -3.801 1.00 4.28 H new ATOM 0 HD12 LEU A 26 0.021 -6.233 -4.020 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.105 -4.954 -5.252 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.364 -2.643 -3.246 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.441 -2.829 -4.650 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.127 -2.707 -3.013 1.00 3.08 H new ATOM 433 N ARG A 27 -5.935 -5.323 -3.542 1.00 1.86 N ATOM 434 CA ARG A 27 -7.159 -5.985 -3.940 1.00 2.01 C ATOM 435 C ARG A 27 -8.334 -5.013 -3.913 1.00 1.93 C ATOM 436 O ARG A 27 -9.151 -4.991 -4.838 1.00 2.35 O ATOM 437 CB ARG A 27 -7.396 -7.170 -3.016 1.00 2.73 C ATOM 438 CG ARG A 27 -6.188 -8.090 -2.914 1.00 3.40 C ATOM 439 CD ARG A 27 -5.238 -7.679 -1.793 1.00 3.51 C ATOM 440 NE ARG A 27 -5.967 -7.401 -0.566 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.994 -8.192 0.511 1.00 5.14 C ATOM 442 NH1 ARG A 27 -5.329 -9.340 0.529 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.677 -7.814 1.589 1.00 5.96 N ATOM 0 H ARG A 27 -5.901 -5.073 -2.554 1.00 1.86 H new ATOM 0 HA ARG A 27 -7.067 -6.345 -4.965 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.653 -6.804 -2.022 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -8.252 -7.741 -3.377 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.526 -9.112 -2.744 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.650 -8.086 -3.862 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.513 -8.473 -1.617 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.676 -6.795 -2.094 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.501 -6.533 -0.524 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.788 -9.629 -0.286 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -5.359 -9.934 1.358 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.176 -6.925 1.590 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.701 -8.414 2.414 1.00 5.96 H new ATOM 457 N LYS A 28 -8.402 -4.182 -2.875 1.00 1.93 N ATOM 458 CA LYS A 28 -9.533 -3.279 -2.702 1.00 2.65 C ATOM 459 C LYS A 28 -9.394 -2.027 -3.563 1.00 2.99 C ATOM 460 O LYS A 28 -10.379 -1.359 -3.853 1.00 3.82 O ATOM 461 CB LYS A 28 -9.710 -2.921 -1.231 1.00 3.34 C ATOM 462 CG LYS A 28 -8.589 -2.084 -0.700 1.00 3.22 C ATOM 463 CD LYS A 28 -8.803 -1.703 0.746 1.00 4.01 C ATOM 464 CE LYS A 28 -7.785 -0.676 1.170 1.00 3.98 C ATOM 465 NZ LYS A 28 -7.888 -0.337 2.611 1.00 4.78 N ATOM 0 H LYS A 28 -7.691 -4.117 -2.146 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.430 -3.799 -3.039 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.650 -2.385 -1.103 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.783 -3.837 -0.645 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.651 -2.631 -0.796 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.494 -1.181 -1.303 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.809 -1.305 0.880 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.723 -2.587 1.378 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.784 -1.052 0.959 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.917 0.229 0.577 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.167 0.373 2.853 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -8.833 0.048 2.810 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -7.735 -1.193 3.181 1.00 4.78 H new ATOM 479 N LYS A 29 -8.179 -1.706 -3.973 1.00 2.72 N ATOM 480 CA LYS A 29 -7.962 -0.577 -4.865 1.00 3.59 C ATOM 481 C LYS A 29 -7.759 -1.054 -6.295 1.00 3.89 C ATOM 482 O LYS A 29 -7.983 -0.308 -7.246 1.00 4.77 O ATOM 483 CB LYS A 29 -6.734 0.228 -4.427 1.00 3.95 C ATOM 484 CG LYS A 29 -6.772 0.716 -2.988 1.00 3.80 C ATOM 485 CD LYS A 29 -7.852 1.765 -2.791 1.00 4.50 C ATOM 486 CE LYS A 29 -9.082 1.216 -2.088 1.00 5.21 C ATOM 487 NZ LYS A 29 -10.097 2.277 -1.858 1.00 5.96 N ATOM 0 H LYS A 29 -7.332 -2.207 -3.705 1.00 2.72 H new ATOM 0 HA LYS A 29 -8.847 0.058 -4.819 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -5.845 -0.388 -4.564 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.628 1.090 -5.086 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -6.954 -0.126 -2.321 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -5.802 1.134 -2.717 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -7.446 2.594 -2.210 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.143 2.168 -3.761 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -9.519 0.417 -2.687 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -8.791 0.776 -1.134 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -10.923 1.868 -1.377 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.687 3.027 -1.266 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -10.392 2.679 -2.771 1.00 5.96 H new ATOM 501 N LEU A 30 -7.326 -2.303 -6.425 1.00 3.45 N ATOM 502 CA LEU A 30 -7.042 -2.918 -7.701 1.00 4.19 C ATOM 503 C LEU A 30 -8.216 -2.778 -8.655 1.00 4.58 C ATOM 504 O LEU A 30 -8.100 -2.202 -9.733 1.00 5.50 O ATOM 505 CB LEU A 30 -6.750 -4.382 -7.420 1.00 4.02 C ATOM 506 CG LEU A 30 -6.668 -5.311 -8.613 1.00 4.00 C ATOM 507 CD1 LEU A 30 -5.515 -4.931 -9.529 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.526 -6.735 -8.114 1.00 3.49 C ATOM 0 H LEU A 30 -7.162 -2.920 -5.630 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.193 -2.431 -8.182 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.805 -4.441 -6.880 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -7.523 -4.759 -6.751 1.00 4.02 H new ATOM 0 HG LEU A 30 -7.581 -5.224 -9.202 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -5.482 -5.616 -10.376 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -5.658 -3.913 -9.891 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -4.577 -4.991 -8.977 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -6.466 -7.414 -8.964 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.619 -6.822 -7.515 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -7.391 -6.994 -7.503 1.00 3.49 H new ATOM 520 N GLN A 31 -9.339 -3.322 -8.227 1.00 3.94 N ATOM 521 CA GLN A 31 -10.572 -3.282 -8.992 1.00 4.30 C ATOM 522 C GLN A 31 -11.723 -3.630 -8.076 1.00 3.72 C ATOM 523 O GLN A 31 -12.800 -4.000 -8.530 1.00 3.87 O ATOM 524 CB GLN A 31 -10.496 -4.245 -10.191 1.00 4.67 C ATOM 525 CG GLN A 31 -9.749 -5.548 -9.908 1.00 4.35 C ATOM 526 CD GLN A 31 -10.601 -6.621 -9.266 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.213 -7.436 -9.953 1.00 4.14 O ATOM 528 NE2 GLN A 31 -10.635 -6.649 -7.938 1.00 3.24 N ATOM 0 H GLN A 31 -9.423 -3.807 -7.334 1.00 3.94 H new ATOM 0 HA GLN A 31 -10.728 -2.281 -9.394 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.509 -4.484 -10.514 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.009 -3.734 -11.021 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.343 -5.933 -10.844 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -8.901 -5.334 -9.257 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.114 -5.956 -7.400 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -11.182 -7.363 -7.457 1.00 3.24 H new ATOM 537 N ASP A 32 -11.459 -3.427 -6.781 1.00 3.37 N ATOM 538 CA ASP A 32 -12.328 -3.821 -5.666 1.00 3.17 C ATOM 539 C ASP A 32 -13.448 -4.787 -6.025 1.00 3.14 C ATOM 540 O ASP A 32 -14.523 -4.417 -6.489 1.00 3.47 O ATOM 541 CB ASP A 32 -12.871 -2.605 -4.923 1.00 3.99 C ATOM 542 CG ASP A 32 -13.580 -1.596 -5.815 1.00 4.29 C ATOM 543 OD1 ASP A 32 -14.807 -1.736 -6.012 1.00 4.65 O ATOM 544 OD2 ASP A 32 -12.923 -0.679 -6.346 1.00 4.50 O ATOM 0 H ASP A 32 -10.604 -2.967 -6.469 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.674 -4.385 -5.001 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.564 -2.943 -4.153 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.047 -2.107 -4.413 1.00 3.99 H new