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= 1.32 K(o=1.3,f=-0.21) 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= -3.73! K(o=-3.7!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 5.007 0.043 4.283 1.00 2.19 N ATOM 279 CA ASN A 18 3.599 -0.233 4.399 1.00 1.93 C ATOM 280 C ASN A 18 3.235 -1.405 3.528 1.00 2.25 C ATOM 281 O ASN A 18 2.118 -1.522 3.051 1.00 2.30 O ATOM 282 CB ASN A 18 2.806 1.013 4.021 1.00 1.95 C ATOM 283 CG ASN A 18 3.387 2.232 4.690 1.00 2.28 C ATOM 284 OD1 ASN A 18 4.119 3.020 4.083 1.00 2.71 O ATOM 285 ND2 ASN A 18 3.115 2.350 5.961 1.00 2.47 N ATOM 0 HA ASN A 18 3.354 -0.494 5.428 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.818 1.144 2.939 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.764 0.891 4.316 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.513 3.120 6.498 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.504 1.672 6.417 1.00 2.47 H new ATOM 292 N SER A 19 4.194 -2.295 3.364 1.00 2.89 N ATOM 293 CA SER A 19 4.031 -3.482 2.541 1.00 3.53 C ATOM 294 C SER A 19 3.051 -4.458 3.185 1.00 3.72 C ATOM 295 O SER A 19 2.705 -5.482 2.604 1.00 4.14 O ATOM 296 CB SER A 19 5.399 -4.129 2.330 1.00 4.45 C ATOM 297 OG SER A 19 6.322 -3.173 1.834 1.00 5.09 O ATOM 0 H SER A 19 5.113 -2.217 3.799 1.00 2.89 H new ATOM 0 HA SER A 19 3.615 -3.201 1.573 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.763 -4.542 3.271 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.312 -4.959 1.629 1.00 4.45 H new ATOM 0 HG SER A 19 7.195 -3.598 1.704 1.00 5.09 H new ATOM 303 N MET A 20 2.592 -4.113 4.382 1.00 3.63 N ATOM 304 CA MET A 20 1.583 -4.893 5.073 1.00 4.17 C ATOM 305 C MET A 20 0.234 -4.283 4.780 1.00 3.62 C ATOM 306 O MET A 20 -0.804 -4.924 4.868 1.00 4.03 O ATOM 307 CB MET A 20 1.868 -4.873 6.575 1.00 4.80 C ATOM 308 CG MET A 20 1.467 -3.575 7.258 1.00 4.40 C ATOM 309 SD MET A 20 1.960 -3.506 8.993 1.00 5.36 S ATOM 310 CE MET A 20 1.284 -1.914 9.464 1.00 5.65 C ATOM 0 H MET A 20 2.909 -3.290 4.895 1.00 3.63 H new ATOM 0 HA MET A 20 1.596 -5.929 4.735 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.338 -5.700 7.047 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.932 -5.044 6.736 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.917 -2.737 6.725 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.386 -3.454 7.189 1.00 4.40 H new ATOM 0 HE1 MET A 20 1.505 -1.721 10.514 1.00 5.65 H new ATOM 0 HE2 MET A 20 1.731 -1.133 8.850 1.00 5.65 H new ATOM 0 HE3 MET A 20 0.204 -1.919 9.315 1.00 5.65 H new ATOM 320 N GLU A 21 0.299 -3.021 4.422 1.00 2.82 N ATOM 321 CA GLU A 21 -0.856 -2.244 4.028 1.00 2.45 C ATOM 322 C GLU A 21 -1.130 -2.442 2.550 1.00 1.91 C ATOM 323 O GLU A 21 -2.243 -2.791 2.156 1.00 2.00 O ATOM 324 CB GLU A 21 -0.583 -0.771 4.312 1.00 2.25 C ATOM 325 CG GLU A 21 -0.338 -0.499 5.776 1.00 2.89 C ATOM 326 CD GLU A 21 -0.017 0.949 6.056 1.00 3.67 C ATOM 327 OE1 GLU A 21 -0.676 1.824 5.460 1.00 4.31 O ATOM 328 OE2 GLU A 21 0.891 1.221 6.871 1.00 3.98 O ATOM 0 H GLU A 21 1.172 -2.495 4.396 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.729 -2.571 4.593 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.284 -0.448 3.736 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.431 -0.176 3.972 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -1.220 -0.788 6.347 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.485 -1.123 6.124 1.00 2.89 H new ATOM 335 N ARG A 22 -0.087 -2.224 1.750 1.00 1.71 N ATOM 336 CA ARG A 22 -0.165 -2.334 0.298 1.00 1.84 C ATOM 337 C ARG A 22 -0.906 -3.575 -0.131 1.00 2.09 C ATOM 338 O ARG A 22 -1.976 -3.489 -0.716 1.00 1.80 O ATOM 339 CB ARG A 22 1.218 -2.398 -0.327 1.00 2.59 C ATOM 340 CG ARG A 22 1.820 -1.053 -0.707 1.00 2.85 C ATOM 341 CD ARG A 22 2.580 -0.428 0.440 1.00 2.77 C ATOM 342 NE ARG A 22 2.075 0.895 0.795 1.00 2.85 N ATOM 343 CZ ARG A 22 2.578 2.040 0.335 1.00 3.71 C ATOM 344 NH1 ARG A 22 3.588 2.029 -0.525 1.00 4.62 N ATOM 345 NH2 ARG A 22 2.064 3.194 0.735 1.00 3.92 N ATOM 0 H ARG A 22 0.838 -1.965 2.094 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.697 -1.445 -0.040 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.892 -2.896 0.371 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.167 -3.021 -1.220 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.489 -1.183 -1.557 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.026 -0.378 -1.026 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.519 -1.081 1.310 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.634 -0.351 0.173 1.00 2.77 H new ATOM 0 HE ARG A 22 1.285 0.946 1.438 1.00 2.85 H new ATOM 0 HH11 ARG A 22 3.983 1.142 -0.837 1.00 4.62 H new ATOM 0 HH12 ARG A 22 3.970 2.908 -0.874 1.00 4.62 H new ATOM 0 HH21 ARG A 22 1.285 3.204 1.394 1.00 3.92 H new ATOM 0 HH22 ARG A 22 2.447 4.072 0.384 1.00 3.92 H new ATOM 359 N VAL A 23 -0.348 -4.727 0.207 1.00 2.84 N ATOM 360 CA VAL A 23 -0.807 -6.001 -0.310 1.00 3.44 C ATOM 361 C VAL A 23 -2.247 -6.309 0.099 1.00 3.21 C ATOM 362 O VAL A 23 -2.781 -7.337 -0.281 1.00 3.61 O ATOM 363 CB VAL A 23 0.096 -7.109 0.213 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.517 -6.954 -0.300 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.041 -7.035 1.702 1.00 4.66 C ATOM 0 H VAL A 23 0.440 -4.802 0.851 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.771 -5.944 -1.398 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.243 -8.084 -0.138 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.136 -7.761 0.092 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.517 -6.993 -1.389 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.920 -5.996 0.028 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.675 -7.812 2.129 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.394 -6.058 2.031 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.986 -7.181 2.036 1.00 4.66 H new ATOM 375 N GLU A 24 -2.846 -5.439 0.902 1.00 2.83 N ATOM 376 CA GLU A 24 -4.259 -5.543 1.233 1.00 3.01 C ATOM 377 C GLU A 24 -5.058 -4.636 0.325 1.00 2.32 C ATOM 378 O GLU A 24 -6.102 -5.015 -0.210 1.00 2.43 O ATOM 379 CB GLU A 24 -4.508 -5.130 2.677 1.00 3.49 C ATOM 380 CG GLU A 24 -3.517 -5.729 3.637 1.00 4.04 C ATOM 381 CD GLU A 24 -3.680 -7.229 3.789 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.626 -7.657 4.486 1.00 5.18 O ATOM 383 OE2 GLU A 24 -2.866 -7.987 3.226 1.00 5.15 O ATOM 0 H GLU A 24 -2.370 -4.649 1.338 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.566 -6.580 1.101 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.466 -4.043 2.751 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.515 -5.431 2.967 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.506 -5.511 3.292 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.630 -5.255 4.612 1.00 4.04 H new ATOM 390 N TRP A 25 -4.577 -3.424 0.142 1.00 1.79 N ATOM 391 CA TRP A 25 -5.290 -2.516 -0.719 1.00 1.68 C ATOM 392 C TRP A 25 -5.070 -2.798 -2.179 1.00 1.52 C ATOM 393 O TRP A 25 -5.852 -2.344 -3.011 1.00 1.85 O ATOM 394 CB TRP A 25 -5.044 -1.055 -0.444 1.00 2.10 C ATOM 395 CG TRP A 25 -3.635 -0.557 -0.320 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.973 -0.291 0.829 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.752 -0.183 -1.384 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.748 0.269 0.558 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.588 0.336 -0.800 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.843 -0.231 -2.764 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.522 0.813 -1.563 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.788 0.230 -3.526 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.641 0.753 -2.922 1.00 3.67 C ATOM 0 H TRP A 25 -3.724 -3.057 0.564 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.333 -2.712 -0.471 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.523 -0.487 -1.241 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.562 -0.804 0.482 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.354 -0.491 1.820 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.070 0.583 1.253 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.729 -0.625 -3.240 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.365 1.215 -1.096 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.850 0.186 -4.603 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.166 1.116 -3.541 1.00 3.67 H new ATOM 414 N LEU A 26 -4.022 -3.541 -2.501 1.00 1.68 N ATOM 415 CA LEU A 26 -3.792 -3.940 -3.867 1.00 2.31 C ATOM 416 C LEU A 26 -5.050 -4.507 -4.483 1.00 2.21 C ATOM 417 O LEU A 26 -5.318 -4.314 -5.655 1.00 2.72 O ATOM 418 CB LEU A 26 -2.684 -4.993 -3.973 1.00 3.08 C ATOM 419 CG LEU A 26 -1.357 -4.633 -3.323 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.218 -5.461 -3.902 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.108 -3.159 -3.484 1.00 3.08 C ATOM 0 H LEU A 26 -3.326 -3.874 -1.835 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.485 -3.043 -4.405 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.046 -5.919 -3.525 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.505 -5.198 -5.028 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.405 -4.865 -2.259 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.718 -5.181 -3.418 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.414 -6.519 -3.730 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.142 -5.276 -4.973 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.157 -2.898 -3.019 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.074 -2.909 -4.545 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.912 -2.600 -3.005 1.00 3.08 H new ATOM 433 N ARG A 27 -5.836 -5.166 -3.658 1.00 1.86 N ATOM 434 CA ARG A 27 -6.966 -5.936 -4.127 1.00 2.01 C ATOM 435 C ARG A 27 -8.256 -5.158 -3.980 1.00 1.93 C ATOM 436 O ARG A 27 -9.137 -5.245 -4.836 1.00 2.35 O ATOM 437 CB ARG A 27 -7.031 -7.249 -3.367 1.00 2.73 C ATOM 438 CG ARG A 27 -5.704 -7.993 -3.336 1.00 3.40 C ATOM 439 CD ARG A 27 -4.871 -7.593 -2.125 1.00 3.51 C ATOM 440 NE ARG A 27 -5.708 -7.486 -0.943 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.696 -8.357 0.069 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.899 -9.413 0.029 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.488 -8.176 1.118 1.00 5.96 N ATOM 0 H ARG A 27 -5.709 -5.182 -2.646 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.835 -6.146 -5.189 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.354 -7.053 -2.344 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.787 -7.888 -3.823 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.888 -9.067 -3.314 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.146 -7.783 -4.249 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.087 -8.331 -1.956 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.377 -6.640 -2.315 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.347 -6.693 -0.882 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.292 -9.563 -0.777 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.892 -10.076 0.804 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.110 -7.368 1.154 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.475 -8.844 1.888 1.00 5.96 H new ATOM 457 N LYS A 28 -8.363 -4.374 -2.917 1.00 1.93 N ATOM 458 CA LYS A 28 -9.582 -3.626 -2.668 1.00 2.65 C ATOM 459 C LYS A 28 -9.585 -2.298 -3.405 1.00 2.99 C ATOM 460 O LYS A 28 -10.591 -1.591 -3.413 1.00 3.82 O ATOM 461 CB LYS A 28 -9.774 -3.405 -1.180 1.00 3.34 C ATOM 462 CG LYS A 28 -8.733 -2.510 -0.587 1.00 3.22 C ATOM 463 CD LYS A 28 -8.996 -2.245 0.873 1.00 4.01 C ATOM 464 CE LYS A 28 -8.076 -1.160 1.385 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.287 -0.886 2.831 1.00 4.78 N ATOM 0 H LYS A 28 -7.629 -4.241 -2.222 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.415 -4.217 -3.048 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.760 -2.973 -1.006 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.753 -4.367 -0.669 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.750 -2.967 -0.703 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.712 -1.566 -1.131 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.035 -1.946 1.014 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.846 -3.159 1.448 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.040 -1.456 1.220 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.242 -0.246 0.815 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.636 -0.136 3.141 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.268 -0.579 2.987 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.104 -1.751 3.379 1.00 4.78 H new ATOM 479 N LYS A 29 -8.471 -1.947 -4.026 1.00 2.72 N ATOM 480 CA LYS A 29 -8.405 -0.686 -4.733 1.00 3.59 C ATOM 481 C LYS A 29 -8.130 -0.874 -6.227 1.00 3.89 C ATOM 482 O LYS A 29 -8.209 0.086 -6.991 1.00 4.77 O ATOM 483 CB LYS A 29 -7.335 0.242 -4.132 1.00 3.95 C ATOM 484 CG LYS A 29 -7.414 0.443 -2.617 1.00 3.80 C ATOM 485 CD LYS A 29 -8.793 0.898 -2.160 1.00 4.50 C ATOM 486 CE LYS A 29 -9.157 2.265 -2.720 1.00 5.21 C ATOM 487 NZ LYS A 29 -10.459 2.744 -2.188 1.00 5.96 N ATOM 0 H LYS A 29 -7.618 -2.506 -4.054 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.385 -0.224 -4.618 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.352 -0.159 -4.377 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.411 1.216 -4.615 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.159 -0.491 -2.116 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.672 1.181 -2.313 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.538 0.167 -2.474 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.821 0.933 -1.071 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.375 2.982 -2.469 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -9.205 2.213 -3.808 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -10.676 3.678 -2.590 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -11.209 2.072 -2.449 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -10.405 2.817 -1.152 1.00 5.96 H new ATOM 501 N LEU A 30 -7.798 -2.091 -6.663 1.00 3.45 N ATOM 502 CA LEU A 30 -7.503 -2.301 -8.066 1.00 4.19 C ATOM 503 C LEU A 30 -8.791 -2.604 -8.834 1.00 4.58 C ATOM 504 O LEU A 30 -8.964 -2.169 -9.972 1.00 5.50 O ATOM 505 CB LEU A 30 -6.438 -3.401 -8.244 1.00 4.02 C ATOM 506 CG LEU A 30 -6.921 -4.769 -8.735 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.597 -4.940 -10.211 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.291 -5.893 -7.926 1.00 3.49 C ATOM 0 H LEU A 30 -7.730 -2.922 -6.075 1.00 3.45 H new ATOM 0 HA LEU A 30 -7.081 -1.387 -8.484 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.689 -3.035 -8.946 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.936 -3.543 -7.287 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.001 -4.817 -8.599 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -6.945 -5.916 -10.549 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.094 -4.158 -10.786 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.519 -4.868 -10.358 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -6.651 -6.853 -8.295 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.206 -5.849 -8.026 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.564 -5.783 -6.876 1.00 3.49 H new ATOM 520 N GLN A 31 -9.695 -3.330 -8.178 1.00 3.94 N ATOM 521 CA GLN A 31 -11.019 -3.647 -8.726 1.00 4.30 C ATOM 522 C GLN A 31 -11.823 -4.422 -7.698 1.00 3.72 C ATOM 523 O GLN A 31 -12.536 -5.362 -8.041 1.00 3.87 O ATOM 524 CB GLN A 31 -10.927 -4.436 -10.051 1.00 4.67 C ATOM 525 CG GLN A 31 -9.900 -5.573 -10.075 1.00 4.35 C ATOM 526 CD GLN A 31 -10.159 -6.660 -9.049 1.00 3.81 C ATOM 527 OE1 GLN A 31 -10.878 -7.620 -9.318 1.00 4.14 O ATOM 528 NE2 GLN A 31 -9.562 -6.518 -7.872 1.00 3.24 N ATOM 0 H GLN A 31 -9.532 -3.717 -7.249 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.523 -2.707 -8.951 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.909 -4.853 -10.274 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.688 -3.738 -10.853 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.892 -6.020 -11.069 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -8.907 -5.156 -9.905 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -8.974 -5.704 -7.693 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -9.691 -7.223 -7.146 1.00 3.24 H new ATOM 537 N ASP A 32 -11.718 -3.953 -6.452 1.00 3.37 N ATOM 538 CA ASP A 32 -12.144 -4.683 -5.248 1.00 3.17 C ATOM 539 C ASP A 32 -13.134 -5.812 -5.512 1.00 3.14 C ATOM 540 O ASP A 32 -14.305 -5.600 -5.827 1.00 3.47 O ATOM 541 CB ASP A 32 -12.680 -3.715 -4.190 1.00 3.99 C ATOM 542 CG ASP A 32 -13.894 -2.924 -4.640 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.750 -2.046 -5.516 1.00 4.65 O ATOM 544 OD2 ASP A 32 -14.996 -3.165 -4.103 1.00 4.50 O ATOM 0 H ASP A 32 -11.326 -3.035 -6.244 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.247 -5.173 -4.868 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -12.938 -4.278 -3.293 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -11.888 -3.020 -3.913 1.00 3.99 H new