USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 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= -1.11 K(o=-1.1,f=-0.04) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0305 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= -0.817 K(o=-0.82,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 5.364 0.199 3.840 1.00 2.19 N ATOM 279 CA ASN A 18 4.218 -0.310 4.545 1.00 1.93 C ATOM 280 C ASN A 18 3.619 -1.435 3.741 1.00 2.25 C ATOM 281 O ASN A 18 2.447 -1.402 3.374 1.00 2.30 O ATOM 282 CB ASN A 18 3.199 0.796 4.773 1.00 1.95 C ATOM 283 CG ASN A 18 3.751 1.961 5.571 1.00 2.28 C ATOM 284 OD1 ASN A 18 3.274 3.088 5.451 1.00 2.71 O ATOM 285 ND2 ASN A 18 4.794 1.718 6.345 1.00 2.47 N ATOM 0 HA ASN A 18 4.521 -0.684 5.523 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.845 1.160 3.808 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.335 0.384 5.294 1.00 1.95 H new ATOM 0 HD21 ASN A 18 5.230 2.478 6.867 1.00 2.47 H new ATOM 0 HD22 ASN A 18 5.163 0.770 6.421 1.00 2.47 H new ATOM 292 N SER A 19 4.444 -2.436 3.482 1.00 2.89 N ATOM 293 CA SER A 19 4.084 -3.557 2.636 1.00 3.53 C ATOM 294 C SER A 19 2.942 -4.370 3.236 1.00 3.72 C ATOM 295 O SER A 19 2.405 -5.262 2.588 1.00 4.14 O ATOM 296 CB SER A 19 5.319 -4.428 2.419 1.00 4.45 C ATOM 297 OG SER A 19 5.992 -4.649 3.647 1.00 5.09 O ATOM 0 H SER A 19 5.391 -2.492 3.858 1.00 2.89 H new ATOM 0 HA SER A 19 3.730 -3.178 1.677 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.026 -5.382 1.981 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.992 -3.945 1.710 1.00 4.45 H new ATOM 0 HG SER A 19 6.780 -5.210 3.492 1.00 5.09 H new ATOM 303 N MET A 20 2.541 -4.025 4.452 1.00 3.63 N ATOM 304 CA MET A 20 1.491 -4.732 5.131 1.00 4.17 C ATOM 305 C MET A 20 0.169 -4.077 4.811 1.00 3.62 C ATOM 306 O MET A 20 -0.877 -4.712 4.811 1.00 4.03 O ATOM 307 CB MET A 20 1.748 -4.728 6.633 1.00 4.80 C ATOM 308 CG MET A 20 2.109 -3.365 7.195 1.00 4.40 C ATOM 309 SD MET A 20 2.263 -3.365 8.993 1.00 5.36 S ATOM 310 CE MET A 20 2.700 -1.655 9.301 1.00 5.65 C ATOM 0 H MET A 20 2.939 -3.250 4.983 1.00 3.63 H new ATOM 0 HA MET A 20 1.464 -5.769 4.795 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.858 -5.096 7.144 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.555 -5.426 6.855 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.050 -3.034 6.755 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.347 -2.643 6.901 1.00 4.40 H new ATOM 0 HE1 MET A 20 2.829 -1.500 10.372 1.00 5.65 H new ATOM 0 HE2 MET A 20 3.631 -1.419 8.785 1.00 5.65 H new ATOM 0 HE3 MET A 20 1.906 -1.005 8.933 1.00 5.65 H new ATOM 320 N GLU A 21 0.245 -2.791 4.547 1.00 2.82 N ATOM 321 CA GLU A 21 -0.882 -2.042 4.039 1.00 2.45 C ATOM 322 C GLU A 21 -1.145 -2.452 2.610 1.00 1.91 C ATOM 323 O GLU A 21 -2.230 -2.910 2.253 1.00 2.00 O ATOM 324 CB GLU A 21 -0.564 -0.551 4.047 1.00 2.25 C ATOM 325 CG GLU A 21 -0.127 -0.021 5.390 1.00 2.89 C ATOM 326 CD GLU A 21 -0.187 1.492 5.429 1.00 3.67 C ATOM 327 OE1 GLU A 21 0.544 2.135 4.646 1.00 3.98 O ATOM 328 OE2 GLU A 21 -0.987 2.040 6.215 1.00 4.31 O ATOM 0 H GLU A 21 1.090 -2.236 4.679 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.750 -2.243 4.668 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.222 -0.354 3.318 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.447 -0.001 3.721 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -0.766 -0.433 6.171 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.890 -0.353 5.601 1.00 2.89 H new ATOM 335 N ARG A 22 -0.087 -2.297 1.829 1.00 1.71 N ATOM 336 CA ARG A 22 -0.106 -2.423 0.381 1.00 1.84 C ATOM 337 C ARG A 22 -0.841 -3.649 -0.098 1.00 2.09 C ATOM 338 O ARG A 22 -1.923 -3.546 -0.662 1.00 1.80 O ATOM 339 CB ARG A 22 1.320 -2.520 -0.126 1.00 2.59 C ATOM 340 CG ARG A 22 2.285 -1.473 0.426 1.00 2.85 C ATOM 341 CD ARG A 22 1.805 -0.059 0.181 1.00 2.77 C ATOM 342 NE ARG A 22 1.913 0.797 1.369 1.00 2.85 N ATOM 343 CZ ARG A 22 2.068 2.122 1.314 1.00 3.71 C ATOM 344 NH1 ARG A 22 2.342 2.713 0.157 1.00 4.62 N ATOM 345 NH2 ARG A 22 1.982 2.854 2.420 1.00 3.92 N ATOM 0 H ARG A 22 0.837 -2.073 2.198 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.624 -1.544 -0.002 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.707 -3.510 0.116 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.307 -2.440 -1.213 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.413 -1.630 1.497 1.00 2.85 H new ATOM 0 HG3 ARG A 22 3.264 -1.606 -0.035 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.385 0.380 -0.631 1.00 2.77 H new ATOM 0 HD3 ARG A 22 0.766 -0.086 -0.148 1.00 2.77 H new ATOM 0 HE ARG A 22 1.867 0.355 2.287 1.00 2.85 H new ATOM 0 HH11 ARG A 22 2.434 2.155 -0.692 1.00 4.62 H new ATOM 0 HH12 ARG A 22 2.460 3.725 0.117 1.00 4.62 H new ATOM 0 HH21 ARG A 22 1.797 2.404 3.316 1.00 3.92 H new ATOM 0 HH22 ARG A 22 2.101 3.866 2.372 1.00 3.92 H new ATOM 359 N VAL A 23 -0.244 -4.801 0.155 1.00 2.84 N ATOM 360 CA VAL A 23 -0.667 -6.057 -0.428 1.00 3.44 C ATOM 361 C VAL A 23 -2.132 -6.358 -0.146 1.00 3.21 C ATOM 362 O VAL A 23 -2.697 -7.252 -0.754 1.00 3.61 O ATOM 363 CB VAL A 23 0.168 -7.175 0.170 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.623 -7.083 -0.260 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.021 -7.031 1.644 1.00 4.66 C ATOM 0 H VAL A 23 0.558 -4.889 0.779 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.535 -5.984 -1.507 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.170 -8.153 -0.173 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.187 -7.900 0.189 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.686 -7.151 -1.346 1.00 4.83 H new ATOM 0 HG13 VAL A 23 2.040 -6.131 0.068 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.599 -7.808 2.145 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.386 -6.051 1.952 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -1.030 -7.128 1.916 1.00 4.66 H new ATOM 375 N GLU A 24 -2.724 -5.647 0.811 1.00 2.83 N ATOM 376 CA GLU A 24 -4.131 -5.811 1.119 1.00 3.01 C ATOM 377 C GLU A 24 -4.960 -4.870 0.278 1.00 2.32 C ATOM 378 O GLU A 24 -5.982 -5.259 -0.293 1.00 2.43 O ATOM 379 CB GLU A 24 -4.401 -5.518 2.588 1.00 3.49 C ATOM 380 CG GLU A 24 -3.336 -6.060 3.505 1.00 4.04 C ATOM 381 CD GLU A 24 -3.798 -6.162 4.945 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.268 -5.149 5.507 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.705 -7.264 5.522 1.00 5.18 O ATOM 0 H GLU A 24 -2.245 -4.952 1.384 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.403 -6.844 0.901 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.479 -4.440 2.729 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.364 -5.946 2.867 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.029 -7.046 3.156 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.458 -5.417 3.455 1.00 4.04 H new ATOM 390 N TRP A 25 -4.540 -3.618 0.186 1.00 1.79 N ATOM 391 CA TRP A 25 -5.300 -2.693 -0.613 1.00 1.68 C ATOM 392 C TRP A 25 -5.109 -2.918 -2.086 1.00 1.52 C ATOM 393 O TRP A 25 -5.914 -2.446 -2.879 1.00 1.85 O ATOM 394 CB TRP A 25 -5.090 -1.231 -0.294 1.00 2.10 C ATOM 395 CG TRP A 25 -3.700 -0.702 -0.176 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.045 -0.426 0.970 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.840 -0.288 -1.238 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.836 0.152 0.703 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.684 0.245 -0.657 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.937 -0.322 -2.618 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.639 0.755 -1.419 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.903 0.177 -3.380 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.766 0.716 -2.777 1.00 3.67 C ATOM 0 H TRP A 25 -3.709 -3.237 0.638 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.329 -2.920 -0.335 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.597 -0.651 -1.065 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.600 -1.024 0.647 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.423 -0.633 1.960 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.159 0.463 1.400 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.814 -0.736 -3.093 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.243 1.168 -0.952 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.974 0.151 -4.457 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.027 1.109 -3.396 1.00 3.67 H new ATOM 414 N LEU A 26 -4.062 -3.641 -2.463 1.00 1.68 N ATOM 415 CA LEU A 26 -3.860 -3.983 -3.853 1.00 2.31 C ATOM 416 C LEU A 26 -5.128 -4.516 -4.475 1.00 2.21 C ATOM 417 O LEU A 26 -5.392 -4.311 -5.651 1.00 2.72 O ATOM 418 CB LEU A 26 -2.756 -5.030 -4.028 1.00 3.08 C ATOM 419 CG LEU A 26 -1.417 -4.698 -3.387 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.296 -5.501 -4.020 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.169 -3.220 -3.487 1.00 3.08 C ATOM 0 H LEU A 26 -3.348 -3.996 -1.827 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.562 -3.062 -4.354 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.110 -5.975 -3.616 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.597 -5.187 -5.095 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.445 -4.974 -2.333 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.650 -5.244 -3.543 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.492 -6.565 -3.888 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.240 -5.271 -5.084 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.210 -2.980 -3.028 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.154 -2.924 -4.536 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.963 -2.682 -2.970 1.00 3.08 H new ATOM 433 N ARG A 27 -5.931 -5.159 -3.660 1.00 1.86 N ATOM 434 CA ARG A 27 -7.083 -5.868 -4.148 1.00 2.01 C ATOM 435 C ARG A 27 -8.354 -5.052 -3.973 1.00 1.93 C ATOM 436 O ARG A 27 -9.253 -5.114 -4.805 1.00 2.35 O ATOM 437 CB ARG A 27 -7.175 -7.214 -3.447 1.00 2.73 C ATOM 438 CG ARG A 27 -5.864 -7.994 -3.503 1.00 3.40 C ATOM 439 CD ARG A 27 -4.937 -7.673 -2.328 1.00 3.51 C ATOM 440 NE ARG A 27 -5.655 -7.722 -1.069 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.555 -8.723 -0.194 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.744 -9.746 -0.441 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.260 -8.700 0.927 1.00 5.96 N ATOM 0 H ARG A 27 -5.803 -5.204 -2.649 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.971 -6.037 -5.219 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.457 -7.059 -2.406 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.966 -7.806 -3.907 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.081 -9.062 -3.508 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.351 -7.768 -4.438 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.111 -8.384 -2.307 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.502 -6.683 -2.464 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.273 -6.944 -0.839 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.196 -9.767 -1.301 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.669 -10.511 0.230 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -6.881 -7.915 1.123 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.182 -9.467 1.595 1.00 5.96 H new ATOM 457 N LYS A 28 -8.424 -4.257 -2.916 1.00 1.93 N ATOM 458 CA LYS A 28 -9.594 -3.425 -2.687 1.00 2.65 C ATOM 459 C LYS A 28 -9.448 -2.079 -3.394 1.00 2.99 C ATOM 460 O LYS A 28 -10.336 -1.234 -3.332 1.00 3.82 O ATOM 461 CB LYS A 28 -9.800 -3.215 -1.196 1.00 3.34 C ATOM 462 CG LYS A 28 -8.752 -2.314 -0.613 1.00 3.22 C ATOM 463 CD LYS A 28 -8.988 -2.024 0.846 1.00 4.01 C ATOM 464 CE LYS A 28 -8.066 -0.922 1.305 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.217 -0.621 2.751 1.00 4.78 N ATOM 0 H LYS A 28 -7.693 -4.171 -2.210 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.466 -3.935 -3.098 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.787 -2.786 -1.022 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.777 -4.178 -0.686 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.772 -2.776 -0.735 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.734 -1.376 -1.168 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.026 -1.731 1.005 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.817 -2.924 1.437 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.034 -1.208 1.102 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.266 -0.020 0.726 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.563 0.142 3.017 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.194 -0.322 2.943 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.000 -1.472 3.307 1.00 4.78 H new ATOM 479 N LYS A 29 -8.318 -1.880 -4.064 1.00 2.72 N ATOM 480 CA LYS A 29 -8.073 -0.627 -4.766 1.00 3.59 C ATOM 481 C LYS A 29 -7.936 -0.829 -6.278 1.00 3.89 C ATOM 482 O LYS A 29 -8.267 0.072 -7.045 1.00 4.77 O ATOM 483 CB LYS A 29 -6.814 0.068 -4.225 1.00 3.95 C ATOM 484 CG LYS A 29 -6.916 0.533 -2.770 1.00 3.80 C ATOM 485 CD LYS A 29 -8.057 1.517 -2.571 1.00 4.50 C ATOM 486 CE LYS A 29 -7.874 2.765 -3.423 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.982 3.735 -3.233 1.00 5.96 N ATOM 0 H LYS A 29 -7.564 -2.563 -4.135 1.00 2.72 H new ATOM 0 HA LYS A 29 -8.942 0.006 -4.586 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -5.970 -0.616 -4.315 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.593 0.931 -4.853 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.064 -0.331 -2.122 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -5.977 0.999 -2.471 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.002 1.037 -2.826 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.116 1.799 -1.520 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -6.927 3.242 -3.169 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -7.816 2.481 -4.474 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.819 4.570 -3.831 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.883 3.289 -3.499 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -9.021 4.026 -2.235 1.00 5.96 H new ATOM 501 N LEU A 30 -7.467 -2.004 -6.710 1.00 3.45 N ATOM 502 CA LEU A 30 -7.182 -2.223 -8.123 1.00 4.19 C ATOM 503 C LEU A 30 -8.478 -2.261 -8.925 1.00 4.58 C ATOM 504 O LEU A 30 -8.544 -1.792 -10.059 1.00 5.50 O ATOM 505 CB LEU A 30 -6.358 -3.508 -8.321 1.00 4.02 C ATOM 506 CG LEU A 30 -7.130 -4.768 -8.739 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.870 -5.077 -10.207 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.755 -5.965 -7.869 1.00 3.49 C ATOM 0 H LEU A 30 -7.280 -2.805 -6.107 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.583 -1.390 -8.492 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.596 -3.310 -9.075 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.835 -3.723 -7.389 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.193 -4.575 -8.598 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.422 -5.972 -10.494 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.198 -4.237 -10.819 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.804 -5.243 -10.360 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.319 -6.840 -8.191 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.688 -6.165 -7.966 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.990 -5.746 -6.827 1.00 3.49 H new ATOM 520 N GLN A 31 -9.504 -2.815 -8.303 1.00 3.94 N ATOM 521 CA GLN A 31 -10.847 -2.859 -8.870 1.00 4.30 C ATOM 522 C GLN A 31 -11.853 -3.059 -7.758 1.00 3.72 C ATOM 523 O GLN A 31 -13.011 -3.356 -8.012 1.00 3.87 O ATOM 524 CB GLN A 31 -10.984 -3.955 -9.947 1.00 4.67 C ATOM 525 CG GLN A 31 -10.252 -5.261 -9.646 1.00 4.35 C ATOM 526 CD GLN A 31 -10.837 -6.044 -8.490 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.712 -6.882 -8.678 1.00 4.14 O ATOM 528 NE2 GLN A 31 -10.332 -5.801 -7.290 1.00 3.24 N ATOM 0 H GLN A 31 -9.432 -3.251 -7.384 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.042 -1.909 -9.368 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -12.043 -4.175 -10.086 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.614 -3.560 -10.893 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.265 -5.887 -10.538 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.207 -5.038 -9.428 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -9.605 -5.095 -7.176 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -10.670 -6.320 -6.480 1.00 3.24 H new ATOM 537 N ASP A 32 -11.366 -2.804 -6.533 1.00 3.37 N ATOM 538 CA ASP A 32 -12.023 -3.167 -5.267 1.00 3.17 C ATOM 539 C ASP A 32 -12.670 -4.542 -5.317 1.00 3.14 C ATOM 540 O ASP A 32 -13.617 -4.789 -6.049 1.00 3.47 O ATOM 541 CB ASP A 32 -12.988 -2.086 -4.754 1.00 3.99 C ATOM 542 CG ASP A 32 -14.193 -1.812 -5.633 1.00 4.29 C ATOM 543 OD1 ASP A 32 -14.091 -0.950 -6.534 1.00 4.65 O ATOM 544 OD2 ASP A 32 -15.265 -2.408 -5.382 1.00 4.50 O ATOM 0 H ASP A 32 -10.477 -2.325 -6.392 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.223 -3.227 -4.529 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.341 -2.379 -3.765 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.432 -1.157 -4.631 1.00 3.99 H new