USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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= -0.0577 F(o=-1.6!,f=-0.058) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -157:sc= -0.193 (180deg=-0.87) 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 :FLIP amide:sc= -0.481 F(o=-1.4,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 4.727 0.351 4.303 1.00 2.19 N ATOM 279 CA ASN A 18 3.356 -0.118 4.409 1.00 1.93 C ATOM 280 C ASN A 18 3.159 -1.384 3.599 1.00 2.25 C ATOM 281 O ASN A 18 2.129 -1.568 2.968 1.00 2.30 O ATOM 282 CB ASN A 18 2.381 0.957 3.928 1.00 1.95 C ATOM 283 CG ASN A 18 2.320 2.163 4.845 1.00 2.28 C ATOM 284 OD1 ASN A 18 2.704 1.974 6.095 1.00 2.71 O flip ATOM 285 ND2 ASN A 18 1.947 3.258 4.426 1.00 2.47 N flip ATOM 0 HA ASN A 18 3.156 -0.335 5.458 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.673 1.282 2.930 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.385 0.523 3.843 1.00 1.95 H new ATOM 0 HD21 ASN A 18 1.659 3.360 3.453 1.00 2.47 H new ATOM 0 HD22 ASN A 18 1.926 4.063 5.052 1.00 2.47 H new ATOM 292 N SER A 19 4.133 -2.273 3.638 1.00 2.89 N ATOM 293 CA SER A 19 4.079 -3.483 2.846 1.00 3.53 C ATOM 294 C SER A 19 3.110 -4.505 3.447 1.00 3.72 C ATOM 295 O SER A 19 2.978 -5.616 2.937 1.00 4.14 O ATOM 296 CB SER A 19 5.487 -4.058 2.685 1.00 4.45 C ATOM 297 OG SER A 19 6.284 -3.202 1.887 1.00 5.09 O ATOM 0 H SER A 19 4.971 -2.178 4.211 1.00 2.89 H new ATOM 0 HA SER A 19 3.693 -3.237 1.857 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.948 -4.186 3.664 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.433 -5.046 2.227 1.00 4.45 H new ATOM 0 HG SER A 19 7.182 -3.583 1.795 1.00 5.09 H new ATOM 303 N MET A 20 2.419 -4.127 4.520 1.00 3.63 N ATOM 304 CA MET A 20 1.316 -4.933 5.006 1.00 4.17 C ATOM 305 C MET A 20 0.028 -4.311 4.505 1.00 3.62 C ATOM 306 O MET A 20 -0.907 -5.003 4.134 1.00 4.03 O ATOM 307 CB MET A 20 1.313 -5.035 6.542 1.00 4.80 C ATOM 308 CG MET A 20 0.686 -3.844 7.261 1.00 4.40 C ATOM 309 SD MET A 20 0.517 -4.107 9.040 1.00 5.36 S ATOM 310 CE MET A 20 -0.642 -5.471 9.065 1.00 5.65 C ATOM 0 H MET A 20 2.604 -3.280 5.058 1.00 3.63 H new ATOM 0 HA MET A 20 1.419 -5.951 4.630 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.777 -5.939 6.831 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.341 -5.150 6.887 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.296 -2.958 7.086 1.00 4.40 H new ATOM 0 HG3 MET A 20 -0.296 -3.644 6.833 1.00 4.40 H new ATOM 0 HE1 MET A 20 -1.158 -5.492 10.025 1.00 5.65 H new ATOM 0 HE2 MET A 20 -1.370 -5.344 8.264 1.00 5.65 H new ATOM 0 HE3 MET A 20 -0.104 -6.408 8.921 1.00 5.65 H new ATOM 320 N GLU A 21 0.028 -2.987 4.469 1.00 2.82 N ATOM 321 CA GLU A 21 -1.090 -2.212 3.948 1.00 2.45 C ATOM 322 C GLU A 21 -1.257 -2.466 2.463 1.00 1.91 C ATOM 323 O GLU A 21 -2.321 -2.869 2.002 1.00 2.00 O ATOM 324 CB GLU A 21 -0.823 -0.725 4.158 1.00 2.25 C ATOM 325 CG GLU A 21 -0.556 -0.346 5.596 1.00 2.89 C ATOM 326 CD GLU A 21 -1.773 -0.510 6.478 1.00 3.67 C ATOM 327 OE1 GLU A 21 -2.678 0.344 6.429 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.837 -1.516 7.217 1.00 3.98 O ATOM 0 H GLU A 21 0.806 -2.417 4.801 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.996 -2.512 4.475 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.033 -0.431 3.550 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.681 -0.158 3.797 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.255 -0.961 5.985 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.219 0.690 5.638 1.00 2.89 H new ATOM 335 N ARG A 22 -0.176 -2.213 1.737 1.00 1.71 N ATOM 336 CA ARG A 22 -0.135 -2.331 0.283 1.00 1.84 C ATOM 337 C ARG A 22 -0.835 -3.582 -0.201 1.00 2.09 C ATOM 338 O ARG A 22 -1.876 -3.504 -0.836 1.00 1.80 O ATOM 339 CB ARG A 22 1.315 -2.366 -0.184 1.00 2.59 C ATOM 340 CG ARG A 22 1.949 -1.008 -0.492 1.00 2.85 C ATOM 341 CD ARG A 22 1.727 0.017 0.618 1.00 2.77 C ATOM 342 NE ARG A 22 2.725 1.090 0.587 1.00 2.85 N ATOM 343 CZ ARG A 22 2.525 2.292 0.043 1.00 3.71 C ATOM 344 NH1 ARG A 22 1.316 2.664 -0.347 1.00 4.62 N ATOM 345 NH2 ARG A 22 3.530 3.147 -0.065 1.00 3.92 N ATOM 0 H ARG A 22 0.710 -1.916 2.146 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.653 -1.467 -0.133 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.912 -2.859 0.583 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.374 -2.985 -1.080 1.00 2.59 H new ATOM 0 HG2 ARG A 22 3.020 -1.140 -0.649 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.535 -0.622 -1.424 1.00 2.85 H new ATOM 0 HD2 ARG A 22 0.730 0.447 0.519 1.00 2.77 H new ATOM 0 HD3 ARG A 22 1.764 -0.484 1.586 1.00 2.77 H new ATOM 0 HE ARG A 22 3.635 0.905 1.010 1.00 2.85 H new ATOM 0 HH11 ARG A 22 0.526 2.029 -0.233 1.00 4.62 H new ATOM 0 HH12 ARG A 22 1.175 3.585 -0.762 1.00 4.62 H new ATOM 0 HH21 ARG A 22 4.459 2.887 0.268 1.00 3.92 H new ATOM 0 HH22 ARG A 22 3.376 4.065 -0.481 1.00 3.92 H new ATOM 359 N VAL A 23 -0.274 -4.727 0.132 1.00 2.84 N ATOM 360 CA VAL A 23 -0.748 -5.998 -0.365 1.00 3.44 C ATOM 361 C VAL A 23 -2.194 -6.287 0.051 1.00 3.21 C ATOM 362 O VAL A 23 -2.783 -7.254 -0.401 1.00 3.61 O ATOM 363 CB VAL A 23 0.150 -7.097 0.171 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.573 -6.956 -0.350 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.098 -6.994 1.657 1.00 4.66 C ATOM 0 H VAL A 23 0.528 -4.800 0.758 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.721 -5.961 -1.454 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.191 -8.077 -0.162 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.189 -7.759 0.054 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.569 -7.013 -1.438 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.981 -5.994 -0.039 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.730 -7.765 2.098 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.455 -6.012 1.966 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.929 -7.129 1.995 1.00 4.66 H new ATOM 375 N GLU A 24 -2.755 -5.478 0.941 1.00 2.83 N ATOM 376 CA GLU A 24 -4.186 -5.535 1.193 1.00 3.01 C ATOM 377 C GLU A 24 -4.887 -4.703 0.153 1.00 2.32 C ATOM 378 O GLU A 24 -5.764 -5.184 -0.571 1.00 2.43 O ATOM 379 CB GLU A 24 -4.569 -4.967 2.553 1.00 3.49 C ATOM 380 CG GLU A 24 -3.707 -5.442 3.685 1.00 4.04 C ATOM 381 CD GLU A 24 -4.197 -4.925 5.021 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.150 -3.698 5.241 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.593 -5.747 5.876 1.00 5.15 O ATOM 0 H GLU A 24 -2.249 -4.785 1.492 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.476 -6.585 1.162 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.520 -3.879 2.506 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.605 -5.231 2.765 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.694 -6.532 3.700 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.680 -5.114 3.523 1.00 4.04 H new ATOM 390 N TRP A 25 -4.484 -3.438 0.067 1.00 1.79 N ATOM 391 CA TRP A 25 -5.182 -2.522 -0.790 1.00 1.68 C ATOM 392 C TRP A 25 -4.983 -2.798 -2.258 1.00 1.52 C ATOM 393 O TRP A 25 -5.784 -2.348 -3.067 1.00 1.85 O ATOM 394 CB TRP A 25 -4.925 -1.058 -0.504 1.00 2.10 C ATOM 395 CG TRP A 25 -3.517 -0.558 -0.433 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.819 -0.246 0.687 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.673 -0.221 -1.538 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.601 0.286 0.347 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.488 0.304 -1.017 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.816 -0.316 -2.915 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.451 0.741 -1.836 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.789 0.110 -3.730 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.619 0.641 -3.187 1.00 3.67 C ATOM 0 H TRP A 25 -3.693 -3.042 0.574 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.225 -2.715 -0.541 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.439 -0.480 -1.272 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.404 -0.822 0.446 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.170 -0.394 1.697 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -0.894 0.615 1.004 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.722 -0.719 -3.343 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.458 1.146 -1.416 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.892 0.032 -4.802 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.167 0.979 -3.846 1.00 3.67 H new ATOM 414 N LEU A 26 -3.939 -3.530 -2.621 1.00 1.68 N ATOM 415 CA LEU A 26 -3.780 -3.934 -4.002 1.00 2.31 C ATOM 416 C LEU A 26 -5.079 -4.525 -4.517 1.00 2.21 C ATOM 417 O LEU A 26 -5.449 -4.343 -5.669 1.00 2.72 O ATOM 418 CB LEU A 26 -2.679 -4.989 -4.166 1.00 3.08 C ATOM 419 CG LEU A 26 -1.361 -4.711 -3.453 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.251 -5.597 -3.991 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.018 -3.255 -3.590 1.00 3.08 C ATOM 0 H LEU A 26 -3.205 -3.849 -1.989 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.503 -3.044 -4.568 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.065 -5.944 -3.809 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.474 -5.106 -5.230 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.470 -4.947 -2.394 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.678 -5.377 -3.464 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.515 -6.644 -3.839 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.118 -5.407 -5.056 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.076 -3.054 -3.081 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -0.921 -3.002 -4.646 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.808 -2.651 -3.143 1.00 3.08 H new ATOM 433 N ARG A 27 -5.781 -5.198 -3.627 1.00 1.86 N ATOM 434 CA ARG A 27 -6.942 -5.969 -3.999 1.00 2.01 C ATOM 435 C ARG A 27 -8.241 -5.249 -3.673 1.00 1.93 C ATOM 436 O ARG A 27 -9.267 -5.492 -4.306 1.00 2.35 O ATOM 437 CB ARG A 27 -6.872 -7.324 -3.317 1.00 2.73 C ATOM 438 CG ARG A 27 -5.582 -8.057 -3.642 1.00 3.40 C ATOM 439 CD ARG A 27 -4.499 -7.839 -2.581 1.00 3.51 C ATOM 440 NE ARG A 27 -3.325 -8.678 -2.828 1.00 4.13 N ATOM 441 CZ ARG A 27 -3.070 -9.812 -2.169 1.00 5.14 C ATOM 442 NH1 ARG A 27 -3.907 -10.247 -1.233 1.00 5.48 N ATOM 443 NH2 ARG A 27 -1.971 -10.503 -2.434 1.00 5.96 N ATOM 0 H ARG A 27 -5.561 -5.224 -2.631 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.938 -6.105 -5.080 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -6.952 -7.192 -2.238 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.722 -7.931 -3.628 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.787 -9.124 -3.733 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.211 -7.720 -4.610 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.202 -6.790 -2.574 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.905 -8.062 -1.594 1.00 3.51 H new ATOM 0 HE ARG A 27 -2.663 -8.380 -3.545 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.749 -9.715 -1.015 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -3.707 -11.113 -0.733 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -1.317 -10.170 -3.142 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -1.779 -11.368 -1.930 1.00 5.96 H new ATOM 457 N LYS A 28 -8.200 -4.355 -2.700 1.00 1.93 N ATOM 458 CA LYS A 28 -9.386 -3.599 -2.333 1.00 2.65 C ATOM 459 C LYS A 28 -9.382 -2.211 -2.976 1.00 2.99 C ATOM 460 O LYS A 28 -10.275 -1.404 -2.728 1.00 3.82 O ATOM 461 CB LYS A 28 -9.478 -3.487 -0.820 1.00 3.34 C ATOM 462 CG LYS A 28 -8.359 -2.664 -0.256 1.00 3.22 C ATOM 463 CD LYS A 28 -8.481 -2.472 1.233 1.00 4.01 C ATOM 464 CE LYS A 28 -7.493 -1.425 1.703 1.00 3.98 C ATOM 465 NZ LYS A 28 -7.583 -1.173 3.163 1.00 4.78 N ATOM 0 H LYS A 28 -7.367 -4.136 -2.154 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.261 -4.131 -2.706 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.433 -3.039 -0.546 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.455 -4.484 -0.379 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.408 -3.147 -0.481 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.346 -1.690 -0.745 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.496 -2.166 1.487 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.295 -3.416 1.746 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.482 -1.747 1.455 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.672 -0.494 1.165 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -6.887 -0.449 3.434 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -8.539 -0.839 3.399 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -7.386 -2.054 3.680 1.00 4.78 H new ATOM 479 N LYS A 29 -8.373 -1.931 -3.801 1.00 2.72 N ATOM 480 CA LYS A 29 -8.282 -0.636 -4.470 1.00 3.59 C ATOM 481 C LYS A 29 -8.236 -0.773 -5.993 1.00 3.89 C ATOM 482 O LYS A 29 -8.733 0.100 -6.699 1.00 4.77 O ATOM 483 CB LYS A 29 -7.051 0.147 -4.000 1.00 3.95 C ATOM 484 CG LYS A 29 -7.042 0.480 -2.514 1.00 3.80 C ATOM 485 CD LYS A 29 -8.258 1.291 -2.108 1.00 4.50 C ATOM 486 CE LYS A 29 -8.210 1.667 -0.637 1.00 5.21 C ATOM 487 NZ LYS A 29 -9.428 2.406 -0.217 1.00 5.96 N ATOM 0 H LYS A 29 -7.615 -2.577 -4.020 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.186 -0.090 -4.199 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.157 -0.431 -4.235 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.989 1.075 -4.568 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.012 -0.443 -1.935 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.137 1.037 -2.272 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -8.313 2.195 -2.714 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -9.163 0.717 -2.309 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.106 0.765 -0.034 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -7.329 2.280 -0.447 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -9.358 2.645 0.793 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.514 3.280 -0.775 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -10.267 1.811 -0.375 1.00 5.96 H new ATOM 501 N LEU A 30 -7.648 -1.859 -6.504 1.00 3.45 N ATOM 502 CA LEU A 30 -7.475 -2.016 -7.941 1.00 4.19 C ATOM 503 C LEU A 30 -8.828 -2.100 -8.636 1.00 4.58 C ATOM 504 O LEU A 30 -9.010 -1.593 -9.742 1.00 5.50 O ATOM 505 CB LEU A 30 -6.606 -3.238 -8.231 1.00 4.02 C ATOM 506 CG LEU A 30 -7.328 -4.481 -8.732 1.00 4.00 C ATOM 507 CD1 LEU A 30 -7.191 -4.590 -10.239 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.795 -5.717 -8.036 1.00 3.49 C ATOM 0 H LEU A 30 -7.289 -2.633 -5.945 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.962 -1.141 -8.340 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.857 -2.956 -8.972 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -6.069 -3.499 -7.319 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.389 -4.399 -8.495 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.711 -5.482 -10.588 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.628 -3.709 -10.709 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -6.136 -4.657 -10.504 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.321 -6.598 -8.405 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.729 -5.819 -8.241 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.951 -5.625 -6.961 1.00 3.49 H new ATOM 520 N GLN A 31 -9.764 -2.751 -7.966 1.00 3.94 N ATOM 521 CA GLN A 31 -11.158 -2.758 -8.369 1.00 4.30 C ATOM 522 C GLN A 31 -12.009 -3.188 -7.187 1.00 3.72 C ATOM 523 O GLN A 31 -13.067 -3.791 -7.345 1.00 3.87 O ATOM 524 CB GLN A 31 -11.383 -3.623 -9.622 1.00 4.67 C ATOM 525 CG GLN A 31 -10.689 -4.975 -9.598 1.00 4.35 C ATOM 526 CD GLN A 31 -11.558 -6.065 -9.019 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.474 -6.246 -7.721 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -12.297 -6.741 -9.729 1.00 3.24 N flip ATOM 0 H GLN A 31 -9.576 -3.292 -7.122 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.462 -1.752 -8.659 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -12.454 -3.783 -9.748 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -11.038 -3.069 -10.495 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.399 -5.248 -10.613 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.772 -4.898 -9.014 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -12.335 -6.570 -10.734 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -12.873 -7.473 -9.314 1.00 3.24 H new ATOM 537 N ASP A 32 -11.510 -2.814 -5.996 1.00 3.37 N ATOM 538 CA ASP A 32 -12.091 -3.182 -4.697 1.00 3.17 C ATOM 539 C ASP A 32 -12.622 -4.601 -4.695 1.00 3.14 C ATOM 540 O ASP A 32 -12.026 -5.470 -5.324 1.00 3.47 O ATOM 541 CB ASP A 32 -13.142 -2.149 -4.218 1.00 3.99 C ATOM 542 CG ASP A 32 -14.283 -1.891 -5.189 1.00 4.29 C ATOM 543 OD1 ASP A 32 -14.096 -1.101 -6.145 1.00 4.65 O ATOM 544 OD2 ASP A 32 -15.385 -2.435 -4.971 1.00 4.50 O ATOM 0 H ASP A 32 -10.674 -2.236 -5.910 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.283 -3.157 -3.966 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.561 -2.492 -3.272 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.635 -1.205 -4.018 1.00 3.99 H new