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 : amide:sc= -0.794 K(o=-0.79,f=-1.5) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0191 USER MOD Single : A 20 MET CE :methyl -159:sc= -0.146 (180deg=-0.682) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= -1.54 (180deg=-3.99!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0145 F(o=-1,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 4.865 0.750 4.365 1.00 2.19 N ATOM 279 CA ASN A 18 3.565 0.172 4.629 1.00 1.93 C ATOM 280 C ASN A 18 3.320 -1.001 3.697 1.00 2.25 C ATOM 281 O ASN A 18 2.245 -1.131 3.120 1.00 2.30 O ATOM 282 CB ASN A 18 2.471 1.225 4.442 1.00 1.95 C ATOM 283 CG ASN A 18 2.641 2.440 5.327 1.00 2.28 C ATOM 284 OD1 ASN A 18 2.273 3.553 4.943 1.00 2.71 O ATOM 285 ND2 ASN A 18 3.198 2.245 6.504 1.00 2.47 N ATOM 0 HA ASN A 18 3.540 -0.182 5.660 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.460 1.544 3.400 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.502 0.770 4.646 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.340 3.032 7.138 1.00 2.47 H new ATOM 0 HD22 ASN A 18 3.488 1.307 6.782 1.00 2.47 H new ATOM 292 N SER A 19 4.325 -1.852 3.567 1.00 2.89 N ATOM 293 CA SER A 19 4.277 -3.002 2.677 1.00 3.53 C ATOM 294 C SER A 19 3.224 -4.002 3.136 1.00 3.72 C ATOM 295 O SER A 19 2.803 -4.877 2.380 1.00 4.14 O ATOM 296 CB SER A 19 5.662 -3.647 2.630 1.00 4.45 C ATOM 297 OG SER A 19 6.186 -3.801 3.939 1.00 5.09 O ATOM 0 H SER A 19 5.203 -1.764 4.079 1.00 2.89 H new ATOM 0 HA SER A 19 3.996 -2.675 1.676 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.600 -4.619 2.141 1.00 4.45 H new ATOM 0 HB3 SER A 19 6.335 -3.032 2.033 1.00 4.45 H new ATOM 0 HG SER A 19 7.072 -4.217 3.890 1.00 5.09 H new ATOM 303 N MET A 20 2.769 -3.835 4.369 1.00 3.63 N ATOM 304 CA MET A 20 1.782 -4.711 4.942 1.00 4.17 C ATOM 305 C MET A 20 0.399 -4.160 4.676 1.00 3.62 C ATOM 306 O MET A 20 -0.580 -4.892 4.645 1.00 4.03 O ATOM 307 CB MET A 20 2.025 -4.865 6.447 1.00 4.80 C ATOM 308 CG MET A 20 2.593 -3.623 7.125 1.00 4.40 C ATOM 309 SD MET A 20 2.826 -3.832 8.903 1.00 5.36 S ATOM 310 CE MET A 20 1.142 -4.119 9.439 1.00 5.65 C ATOM 0 H MET A 20 3.078 -3.088 4.991 1.00 3.63 H new ATOM 0 HA MET A 20 1.861 -5.696 4.482 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.084 -5.129 6.929 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.710 -5.697 6.609 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.549 -3.371 6.666 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.923 -2.781 6.949 1.00 4.40 H new ATOM 0 HE1 MET A 20 1.056 -3.898 10.503 1.00 5.65 H new ATOM 0 HE2 MET A 20 0.467 -3.473 8.879 1.00 5.65 H new ATOM 0 HE3 MET A 20 0.877 -5.161 9.262 1.00 5.65 H new ATOM 320 N GLU A 21 0.345 -2.854 4.471 1.00 2.82 N ATOM 321 CA GLU A 21 -0.875 -2.181 4.066 1.00 2.45 C ATOM 322 C GLU A 21 -1.173 -2.497 2.618 1.00 1.91 C ATOM 323 O GLU A 21 -2.265 -2.942 2.269 1.00 2.00 O ATOM 324 CB GLU A 21 -0.698 -0.675 4.179 1.00 2.25 C ATOM 325 CG GLU A 21 -0.271 -0.203 5.545 1.00 2.89 C ATOM 326 CD GLU A 21 -1.285 -0.488 6.631 1.00 3.67 C ATOM 327 OE1 GLU A 21 -2.291 0.247 6.722 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.099 -1.474 7.374 1.00 3.98 O ATOM 0 H GLU A 21 1.146 -2.232 4.581 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.686 -2.520 4.711 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.043 -0.352 3.448 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.638 -0.189 3.917 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.673 -0.682 5.807 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.084 0.870 5.507 1.00 2.89 H new ATOM 335 N ARG A 22 -0.157 -2.252 1.798 1.00 1.71 N ATOM 336 CA ARG A 22 -0.241 -2.369 0.348 1.00 1.84 C ATOM 337 C ARG A 22 -0.989 -3.608 -0.071 1.00 2.09 C ATOM 338 O ARG A 22 -2.092 -3.520 -0.573 1.00 1.80 O ATOM 339 CB ARG A 22 1.161 -2.437 -0.250 1.00 2.59 C ATOM 340 CG ARG A 22 2.115 -1.353 0.234 1.00 2.85 C ATOM 341 CD ARG A 22 1.568 0.027 -0.047 1.00 2.77 C ATOM 342 NE ARG A 22 1.940 1.012 0.968 1.00 2.85 N ATOM 343 CZ ARG A 22 1.845 2.332 0.786 1.00 3.71 C ATOM 344 NH1 ARG A 22 1.635 2.829 -0.427 1.00 4.62 N ATOM 345 NH2 ARG A 22 2.003 3.163 1.808 1.00 3.92 N ATOM 0 H ARG A 22 0.763 -1.962 2.128 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.777 -1.492 -0.015 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.593 -3.411 -0.019 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.081 -2.373 -1.335 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.286 -1.468 1.304 1.00 2.85 H new ATOM 0 HG3 ARG A 22 3.081 -1.470 -0.257 1.00 2.85 H new ATOM 0 HD2 ARG A 22 1.929 0.363 -1.019 1.00 2.77 H new ATOM 0 HD3 ARG A 22 0.481 -0.026 -0.111 1.00 2.77 H new ATOM 0 HE ARG A 22 2.291 0.673 1.864 1.00 2.85 H new ATOM 0 HH11 ARG A 22 1.545 2.202 -1.227 1.00 4.62 H new ATOM 0 HH12 ARG A 22 1.563 3.838 -0.559 1.00 4.62 H new ATOM 0 HH21 ARG A 22 2.198 2.795 2.739 1.00 3.92 H new ATOM 0 HH22 ARG A 22 1.929 4.170 1.663 1.00 3.92 H new ATOM 359 N VAL A 23 -0.390 -4.755 0.172 1.00 2.84 N ATOM 360 CA VAL A 23 -0.888 -6.024 -0.322 1.00 3.44 C ATOM 361 C VAL A 23 -2.331 -6.311 0.109 1.00 3.21 C ATOM 362 O VAL A 23 -2.957 -7.225 -0.412 1.00 3.61 O ATOM 363 CB VAL A 23 0.019 -7.138 0.191 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.374 -7.115 -0.500 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.183 -6.936 1.664 1.00 4.66 C ATOM 0 H VAL A 23 0.465 -4.835 0.723 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.884 -5.976 -1.411 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.428 -8.109 -0.023 1.00 4.45 H new ATOM 0 HG11 VAL A 23 1.995 -7.922 -0.111 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.237 -7.248 -1.573 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.862 -6.159 -0.312 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.828 -7.716 2.069 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.633 -5.961 1.850 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.792 -6.984 2.149 1.00 4.66 H new ATOM 375 N GLU A 24 -2.850 -5.548 1.064 1.00 2.83 N ATOM 376 CA GLU A 24 -4.243 -5.682 1.456 1.00 3.01 C ATOM 377 C GLU A 24 -5.102 -4.781 0.606 1.00 2.32 C ATOM 378 O GLU A 24 -6.243 -5.106 0.276 1.00 2.43 O ATOM 379 CB GLU A 24 -4.447 -5.300 2.911 1.00 3.49 C ATOM 380 CG GLU A 24 -3.355 -5.795 3.816 1.00 4.04 C ATOM 381 CD GLU A 24 -3.671 -5.559 5.276 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.309 -6.433 5.899 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.299 -4.497 5.809 1.00 5.18 O ATOM 0 H GLU A 24 -2.330 -4.836 1.576 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.525 -6.726 1.318 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.509 -4.215 2.989 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.402 -5.699 3.253 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.201 -6.861 3.647 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.421 -5.294 3.563 1.00 4.04 H new ATOM 390 N TRP A 25 -4.578 -3.624 0.266 1.00 1.79 N ATOM 391 CA TRP A 25 -5.314 -2.760 -0.610 1.00 1.68 C ATOM 392 C TRP A 25 -5.004 -2.997 -2.076 1.00 1.52 C ATOM 393 O TRP A 25 -5.693 -2.459 -2.946 1.00 1.85 O ATOM 394 CB TRP A 25 -5.194 -1.286 -0.272 1.00 2.10 C ATOM 395 CG TRP A 25 -3.838 -0.672 -0.144 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.178 -0.392 1.006 1.00 1.96 C ATOM 397 CD2 TRP A 25 -3.031 -0.167 -1.208 1.00 2.26 C ATOM 398 NE1 TRP A 25 -2.025 0.298 0.730 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.911 0.441 -0.632 1.00 2.37 C ATOM 400 CE3 TRP A 25 -3.155 -0.167 -2.589 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.928 1.060 -1.400 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -2.177 0.435 -3.356 1.00 3.51 C ATOM 403 CH2 TRP A 25 -1.079 1.049 -2.758 1.00 3.67 C ATOM 0 H TRP A 25 -3.672 -3.273 0.575 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.354 -3.038 -0.437 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.734 -0.730 -1.038 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.718 -1.122 0.670 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.511 -0.671 1.995 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.362 0.647 1.422 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -4.008 -0.633 -3.060 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 -0.074 1.533 -0.938 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -2.265 0.430 -4.432 1.00 3.51 H new ATOM 0 HH2 TRP A 25 -0.334 1.525 -3.379 1.00 3.67 H new ATOM 414 N LEU A 26 -3.994 -3.810 -2.367 1.00 1.68 N ATOM 415 CA LEU A 26 -3.659 -4.119 -3.751 1.00 2.31 C ATOM 416 C LEU A 26 -4.731 -4.950 -4.446 1.00 2.21 C ATOM 417 O LEU A 26 -4.501 -5.526 -5.505 1.00 2.72 O ATOM 418 CB LEU A 26 -2.320 -4.875 -3.882 1.00 3.08 C ATOM 419 CG LEU A 26 -1.114 -4.222 -3.229 1.00 3.26 C ATOM 420 CD1 LEU A 26 0.186 -4.652 -3.895 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.295 -2.737 -3.257 1.00 3.08 C ATOM 0 H LEU A 26 -3.400 -4.262 -1.672 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.581 -3.145 -4.235 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.445 -5.869 -3.454 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.105 -5.009 -4.942 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.042 -4.550 -2.192 1.00 3.26 H new ATOM 0 HD11 LEU A 26 1.026 -4.165 -3.401 1.00 4.28 H new ATOM 0 HD12 LEU A 26 0.295 -5.734 -3.815 1.00 4.28 H new ATOM 0 HD13 LEU A 26 0.168 -4.366 -4.947 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.435 -2.257 -2.791 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.383 -2.401 -4.290 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.200 -2.470 -2.711 1.00 3.08 H new ATOM 433 N ARG A 27 -5.865 -5.055 -3.814 1.00 1.86 N ATOM 434 CA ARG A 27 -7.025 -5.679 -4.388 1.00 2.01 C ATOM 435 C ARG A 27 -8.177 -4.709 -4.292 1.00 1.93 C ATOM 436 O ARG A 27 -8.660 -4.209 -5.306 1.00 2.35 O ATOM 437 CB ARG A 27 -7.307 -6.971 -3.634 1.00 2.73 C ATOM 438 CG ARG A 27 -6.045 -7.795 -3.419 1.00 3.40 C ATOM 439 CD ARG A 27 -5.287 -7.394 -2.150 1.00 3.51 C ATOM 440 NE ARG A 27 -6.150 -7.408 -0.983 1.00 4.13 N ATOM 441 CZ ARG A 27 -6.131 -8.365 -0.052 1.00 5.14 C ATOM 442 NH1 ARG A 27 -5.274 -9.373 -0.144 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.955 -8.301 0.986 1.00 5.96 N ATOM 0 H ARG A 27 -6.013 -4.703 -2.868 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.870 -5.929 -5.438 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.755 -6.736 -2.669 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -8.036 -7.562 -4.189 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.311 -8.851 -3.360 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.389 -7.679 -4.281 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.452 -8.077 -1.994 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.864 -6.398 -2.278 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.811 -6.640 -0.867 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.625 -9.420 -0.929 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -5.264 -10.101 0.570 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.605 -7.520 1.074 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.939 -9.033 1.696 1.00 5.96 H new ATOM 457 N LYS A 28 -8.535 -4.374 -3.066 1.00 1.93 N ATOM 458 CA LYS A 28 -9.669 -3.508 -2.800 1.00 2.65 C ATOM 459 C LYS A 28 -9.517 -2.107 -3.412 1.00 2.99 C ATOM 460 O LYS A 28 -10.519 -1.455 -3.701 1.00 3.82 O ATOM 461 CB LYS A 28 -9.919 -3.440 -1.298 1.00 3.34 C ATOM 462 CG LYS A 28 -8.718 -2.972 -0.526 1.00 3.22 C ATOM 463 CD LYS A 28 -8.976 -2.934 0.967 1.00 4.01 C ATOM 464 CE LYS A 28 -7.882 -2.175 1.695 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.071 -2.199 3.170 1.00 4.78 N ATOM 0 H LYS A 28 -8.049 -4.694 -2.228 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.539 -3.945 -3.290 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.754 -2.767 -1.104 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -10.214 -4.426 -0.939 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.876 -3.634 -0.731 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.433 -1.978 -0.869 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.939 -2.462 1.160 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -9.036 -3.951 1.354 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.913 -2.609 1.447 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.866 -1.142 1.349 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.302 -1.669 3.627 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -8.983 -1.761 3.410 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.060 -3.183 3.505 1.00 4.78 H new ATOM 479 N LYS A 29 -8.283 -1.636 -3.636 1.00 2.72 N ATOM 480 CA LYS A 29 -8.093 -0.277 -4.157 1.00 3.59 C ATOM 481 C LYS A 29 -7.172 -0.221 -5.371 1.00 3.89 C ATOM 482 O LYS A 29 -7.166 0.791 -6.068 1.00 4.77 O ATOM 483 CB LYS A 29 -7.494 0.661 -3.099 1.00 3.95 C ATOM 484 CG LYS A 29 -7.759 0.260 -1.665 1.00 3.80 C ATOM 485 CD LYS A 29 -9.238 0.365 -1.283 1.00 4.50 C ATOM 486 CE LYS A 29 -9.711 1.806 -1.108 1.00 5.21 C ATOM 487 NZ LYS A 29 -9.840 2.540 -2.397 1.00 5.96 N ATOM 0 H LYS A 29 -7.423 -2.159 -3.470 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.094 0.045 -4.444 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.416 0.715 -3.252 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.890 1.664 -3.259 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.420 -0.765 -1.511 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -7.171 0.893 -1.001 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.841 -0.118 -2.052 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -9.407 -0.182 -0.355 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -10.675 1.806 -0.599 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -9.010 2.336 -0.464 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -10.712 3.107 -2.388 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.020 3.167 -2.523 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -9.878 1.859 -3.182 1.00 5.96 H new ATOM 501 N LEU A 30 -6.383 -1.275 -5.614 1.00 3.45 N ATOM 502 CA LEU A 30 -5.351 -1.234 -6.655 1.00 4.19 C ATOM 503 C LEU A 30 -5.915 -0.711 -7.978 1.00 4.58 C ATOM 504 O LEU A 30 -5.268 0.061 -8.684 1.00 5.50 O ATOM 505 CB LEU A 30 -4.704 -2.606 -6.850 1.00 4.02 C ATOM 506 CG LEU A 30 -5.279 -3.476 -7.962 1.00 4.00 C ATOM 507 CD1 LEU A 30 -4.178 -4.332 -8.539 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.418 -4.344 -7.448 1.00 3.49 C ATOM 0 H LEU A 30 -6.439 -2.159 -5.108 1.00 3.45 H new ATOM 0 HA LEU A 30 -4.579 -0.541 -6.320 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -3.642 -2.458 -7.047 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -4.781 -3.156 -5.912 1.00 4.02 H new ATOM 0 HG LEU A 30 -5.686 -2.831 -8.741 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -4.582 -4.957 -9.335 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -3.393 -3.692 -8.943 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -3.762 -4.966 -7.756 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -6.808 -4.953 -8.264 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -6.051 -4.993 -6.653 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -7.213 -3.708 -7.058 1.00 3.49 H new ATOM 520 N GLN A 31 -7.130 -1.140 -8.284 1.00 3.94 N ATOM 521 CA GLN A 31 -7.881 -0.633 -9.429 1.00 4.30 C ATOM 522 C GLN A 31 -9.328 -1.078 -9.348 1.00 3.72 C ATOM 523 O GLN A 31 -10.155 -0.701 -10.176 1.00 3.87 O ATOM 524 CB GLN A 31 -7.232 -1.056 -10.761 1.00 4.67 C ATOM 525 CG GLN A 31 -6.735 -2.499 -10.805 1.00 4.35 C ATOM 526 CD GLN A 31 -7.818 -3.514 -11.107 1.00 3.81 C ATOM 527 OE1 GLN A 31 -8.417 -4.080 -10.072 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -8.089 -3.817 -12.266 1.00 3.24 N flip ATOM 0 H GLN A 31 -7.626 -1.851 -7.746 1.00 3.94 H new ATOM 0 HA GLN A 31 -7.858 0.456 -9.397 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -7.956 -0.912 -11.563 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -6.393 -0.392 -10.966 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -5.954 -2.581 -11.561 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -6.278 -2.745 -9.846 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -7.606 -3.359 -13.039 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -8.797 -4.527 -12.455 1.00 3.24 H new ATOM 537 N ASP A 32 -9.610 -1.847 -8.294 1.00 3.37 N ATOM 538 CA ASP A 32 -10.919 -2.451 -8.053 1.00 3.17 C ATOM 539 C ASP A 32 -11.323 -3.388 -9.190 1.00 3.14 C ATOM 540 O ASP A 32 -11.146 -3.096 -10.369 1.00 3.47 O ATOM 541 CB ASP A 32 -11.987 -1.388 -7.818 1.00 3.99 C ATOM 542 CG ASP A 32 -13.220 -1.942 -7.130 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.256 -3.161 -6.869 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.164 -1.163 -6.870 1.00 4.65 O ATOM 0 H ASP A 32 -8.923 -2.070 -7.574 1.00 3.37 H new ATOM 0 HA ASP A 32 -10.836 -3.048 -7.145 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -11.568 -0.585 -7.212 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.275 -0.950 -8.774 1.00 3.99 H new