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= 0.74 K(o=0.74,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -163:sc= -0.0727 (180deg=-0.48) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -154:sc= -1.6! (180deg=-3.36!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.383 F(o=-1.2,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 5.133 -0.742 4.941 1.00 2.19 N ATOM 279 CA ASN A 18 3.708 -0.869 4.701 1.00 1.93 C ATOM 280 C ASN A 18 3.423 -1.808 3.559 1.00 2.25 C ATOM 281 O ASN A 18 2.458 -1.634 2.822 1.00 2.30 O ATOM 282 CB ASN A 18 3.088 0.504 4.448 1.00 1.95 C ATOM 283 CG ASN A 18 3.472 1.497 5.521 1.00 2.28 C ATOM 284 OD1 ASN A 18 4.284 2.401 5.301 1.00 2.71 O ATOM 285 ND2 ASN A 18 2.950 1.284 6.709 1.00 2.47 N ATOM 0 HA ASN A 18 3.252 -1.296 5.594 1.00 1.93 H new ATOM 0 HB2 ASN A 18 3.411 0.876 3.476 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.003 0.412 4.409 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.213 1.878 7.495 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.282 0.525 6.844 1.00 2.47 H new ATOM 292 N SER A 19 4.274 -2.812 3.421 1.00 2.89 N ATOM 293 CA SER A 19 4.093 -3.823 2.409 1.00 3.53 C ATOM 294 C SER A 19 2.786 -4.550 2.663 1.00 3.72 C ATOM 295 O SER A 19 2.094 -4.929 1.725 1.00 4.14 O ATOM 296 CB SER A 19 5.285 -4.787 2.416 1.00 4.45 C ATOM 297 OG SER A 19 5.180 -5.752 1.383 1.00 5.09 O ATOM 0 H SER A 19 5.100 -2.943 4.005 1.00 2.89 H new ATOM 0 HA SER A 19 4.046 -3.363 1.422 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.210 -4.224 2.296 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.341 -5.291 3.381 1.00 4.45 H new ATOM 0 HG SER A 19 5.956 -6.350 1.414 1.00 5.09 H new ATOM 303 N MET A 20 2.428 -4.672 3.939 1.00 3.63 N ATOM 304 CA MET A 20 1.180 -5.311 4.334 1.00 4.17 C ATOM 305 C MET A 20 0.009 -4.373 4.079 1.00 3.62 C ATOM 306 O MET A 20 -0.997 -4.784 3.530 1.00 4.03 O ATOM 307 CB MET A 20 1.230 -5.726 5.807 1.00 4.80 C ATOM 308 CG MET A 20 1.206 -4.567 6.786 1.00 4.40 C ATOM 309 SD MET A 20 1.292 -5.097 8.508 1.00 5.36 S ATOM 310 CE MET A 20 -0.264 -5.974 8.670 1.00 5.65 C ATOM 0 H MET A 20 2.990 -4.334 4.720 1.00 3.63 H new ATOM 0 HA MET A 20 1.042 -6.210 3.734 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.384 -6.380 6.016 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.134 -6.310 5.977 1.00 4.80 H new ATOM 0 HG2 MET A 20 2.043 -3.902 6.574 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.294 -3.989 6.634 1.00 4.40 H new ATOM 0 HE1 MET A 20 -0.503 -6.099 9.726 1.00 5.65 H new ATOM 0 HE2 MET A 20 -1.055 -5.404 8.184 1.00 5.65 H new ATOM 0 HE3 MET A 20 -0.181 -6.953 8.199 1.00 5.65 H new ATOM 320 N GLU A 21 0.159 -3.111 4.467 1.00 2.82 N ATOM 321 CA GLU A 21 -0.839 -2.086 4.150 1.00 2.45 C ATOM 322 C GLU A 21 -1.192 -2.153 2.675 1.00 1.91 C ATOM 323 O GLU A 21 -2.348 -2.364 2.300 1.00 2.00 O ATOM 324 CB GLU A 21 -0.305 -0.689 4.468 1.00 2.25 C ATOM 325 CG GLU A 21 -0.449 -0.280 5.920 1.00 2.89 C ATOM 326 CD GLU A 21 0.322 -1.169 6.865 1.00 3.67 C ATOM 327 OE1 GLU A 21 1.558 -1.257 6.724 1.00 4.31 O ATOM 328 OE2 GLU A 21 -0.304 -1.785 7.746 1.00 3.98 O ATOM 0 H GLU A 21 0.959 -2.770 5.000 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.724 -2.275 4.757 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.749 -0.645 4.193 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -0.827 0.037 3.845 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -0.107 0.748 6.037 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -1.504 -0.298 6.193 1.00 2.89 H new ATOM 335 N ARG A 22 -0.162 -1.999 1.861 1.00 1.71 N ATOM 336 CA ARG A 22 -0.262 -2.079 0.411 1.00 1.84 C ATOM 337 C ARG A 22 -0.925 -3.365 -0.041 1.00 2.09 C ATOM 338 O ARG A 22 -2.002 -3.336 -0.617 1.00 1.80 O ATOM 339 CB ARG A 22 1.134 -2.025 -0.189 1.00 2.59 C ATOM 340 CG ARG A 22 1.631 -0.635 -0.559 1.00 2.85 C ATOM 341 CD ARG A 22 1.591 0.334 0.613 1.00 2.77 C ATOM 342 NE ARG A 22 2.925 0.610 1.144 1.00 2.85 N ATOM 343 CZ ARG A 22 3.532 1.789 1.041 1.00 3.71 C ATOM 344 NH1 ARG A 22 2.890 2.818 0.503 1.00 4.62 N ATOM 345 NH2 ARG A 22 4.771 1.942 1.493 1.00 3.92 N ATOM 0 H ARG A 22 0.784 -1.812 2.193 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.871 -1.239 0.075 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.834 -2.466 0.521 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.152 -2.649 -1.083 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.653 -0.706 -0.932 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.022 -0.240 -1.372 1.00 2.85 H new ATOM 0 HD2 ARG A 22 1.127 1.268 0.295 1.00 2.77 H new ATOM 0 HD3 ARG A 22 0.965 -0.080 1.404 1.00 2.77 H new ATOM 0 HE ARG A 22 3.418 -0.145 1.621 1.00 2.85 H new ATOM 0 HH11 ARG A 22 1.933 2.704 0.169 1.00 4.62 H new ATOM 0 HH12 ARG A 22 3.354 3.723 0.423 1.00 4.62 H new ATOM 0 HH21 ARG A 22 5.259 1.155 1.920 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.235 2.847 1.413 1.00 3.92 H new ATOM 359 N VAL A 23 -0.273 -4.484 0.238 1.00 2.84 N ATOM 360 CA VAL A 23 -0.695 -5.792 -0.256 1.00 3.44 C ATOM 361 C VAL A 23 -2.151 -6.100 0.120 1.00 3.21 C ATOM 362 O VAL A 23 -2.773 -6.960 -0.479 1.00 3.61 O ATOM 363 CB VAL A 23 0.234 -6.886 0.284 1.00 4.45 C ATOM 364 CG1 VAL A 23 0.008 -6.962 1.748 1.00 4.83 C ATOM 365 CG2 VAL A 23 -0.025 -8.223 -0.361 1.00 4.66 C ATOM 0 H VAL A 23 0.567 -4.513 0.815 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.632 -5.771 -1.344 1.00 3.44 H new ATOM 0 HB VAL A 23 1.270 -6.635 0.054 1.00 4.45 H new ATOM 0 HG11 VAL A 23 0.651 -7.731 2.176 1.00 4.83 H new ATOM 0 HG12 VAL A 23 0.242 -5.999 2.203 1.00 4.83 H new ATOM 0 HG13 VAL A 23 -1.035 -7.212 1.943 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.657 -8.965 0.054 1.00 4.66 H new ATOM 0 HG22 VAL A 23 -1.054 -8.527 -0.167 1.00 4.66 H new ATOM 0 HG23 VAL A 23 0.134 -8.145 -1.437 1.00 4.66 H new ATOM 375 N GLU A 24 -2.698 -5.411 1.116 1.00 2.83 N ATOM 376 CA GLU A 24 -4.131 -5.506 1.370 1.00 3.01 C ATOM 377 C GLU A 24 -4.873 -4.718 0.326 1.00 2.32 C ATOM 378 O GLU A 24 -5.689 -5.261 -0.422 1.00 2.43 O ATOM 379 CB GLU A 24 -4.509 -4.951 2.741 1.00 3.49 C ATOM 380 CG GLU A 24 -3.728 -5.564 3.864 1.00 4.04 C ATOM 381 CD GLU A 24 -3.985 -7.049 4.013 1.00 4.75 C ATOM 382 OE1 GLU A 24 -3.264 -7.845 3.376 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.899 -7.437 4.769 1.00 5.15 O ATOM 0 H GLU A 24 -2.186 -4.795 1.747 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.399 -6.562 1.337 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.352 -3.872 2.745 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.572 -5.119 2.913 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.664 -5.399 3.694 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.983 -5.060 4.796 1.00 4.04 H new ATOM 390 N TRP A 25 -4.570 -3.430 0.252 1.00 1.79 N ATOM 391 CA TRP A 25 -5.311 -2.571 -0.640 1.00 1.68 C ATOM 392 C TRP A 25 -5.054 -2.840 -2.088 1.00 1.52 C ATOM 393 O TRP A 25 -5.794 -2.343 -2.936 1.00 1.85 O ATOM 394 CB TRP A 25 -5.160 -1.097 -0.394 1.00 2.10 C ATOM 395 CG TRP A 25 -3.793 -0.491 -0.336 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.163 -0.076 0.774 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.943 -0.147 -1.432 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.981 0.541 0.455 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.819 0.498 -0.903 1.00 2.37 C ATOM 400 CE3 TRP A 25 -3.025 -0.325 -2.801 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.792 0.984 -1.707 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -2.006 0.146 -3.606 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.900 0.798 -3.057 1.00 3.67 C ATOM 0 H TRP A 25 -3.833 -2.971 0.788 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.339 -2.841 -0.396 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.713 -0.578 -1.177 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.656 -0.872 0.550 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.535 -0.210 1.779 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.331 0.962 1.119 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.877 -0.827 -3.236 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.061 1.490 -1.279 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -2.066 0.008 -4.675 1.00 3.51 H new ATOM 0 HH2 TRP A 25 -0.119 1.161 -3.708 1.00 3.67 H new ATOM 414 N LEU A 26 -4.016 -3.588 -2.401 1.00 1.68 N ATOM 415 CA LEU A 26 -3.857 -4.046 -3.747 1.00 2.31 C ATOM 416 C LEU A 26 -5.161 -4.658 -4.195 1.00 2.21 C ATOM 417 O LEU A 26 -5.681 -4.376 -5.265 1.00 2.72 O ATOM 418 CB LEU A 26 -2.745 -5.094 -3.879 1.00 3.08 C ATOM 419 CG LEU A 26 -1.407 -4.734 -3.246 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.286 -5.589 -3.817 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.142 -3.269 -3.439 1.00 3.08 C ATOM 0 H LEU A 26 -3.288 -3.882 -1.750 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.579 -3.193 -4.366 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.096 -6.025 -3.433 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.582 -5.290 -4.939 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.448 -4.940 -2.176 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.658 -5.312 -3.348 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.494 -6.641 -3.620 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.218 -5.428 -4.893 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.185 -3.010 -2.987 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.113 -3.042 -4.505 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.935 -2.690 -2.966 1.00 3.08 H new ATOM 433 N ARG A 27 -5.743 -5.410 -3.301 1.00 1.86 N ATOM 434 CA ARG A 27 -6.880 -6.207 -3.641 1.00 2.01 C ATOM 435 C ARG A 27 -8.173 -5.537 -3.222 1.00 1.93 C ATOM 436 O ARG A 27 -9.193 -6.196 -3.025 1.00 2.35 O ATOM 437 CB ARG A 27 -6.706 -7.588 -3.036 1.00 2.73 C ATOM 438 CG ARG A 27 -5.421 -8.241 -3.517 1.00 3.40 C ATOM 439 CD ARG A 27 -4.261 -8.065 -2.535 1.00 3.51 C ATOM 440 NE ARG A 27 -3.066 -8.743 -3.034 1.00 4.13 N ATOM 441 CZ ARG A 27 -2.405 -9.704 -2.387 1.00 5.14 C ATOM 442 NH1 ARG A 27 -2.747 -10.050 -1.151 1.00 5.48 N ATOM 443 NH2 ARG A 27 -1.377 -10.297 -2.979 1.00 5.96 N ATOM 0 H ARG A 27 -5.444 -5.485 -2.329 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.947 -6.313 -4.724 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -6.694 -7.513 -1.949 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.557 -8.215 -3.302 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.597 -9.305 -3.676 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.142 -7.816 -4.481 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.053 -7.004 -2.394 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.536 -8.469 -1.561 1.00 3.51 H new ATOM 0 HE ARG A 27 -2.710 -8.459 -3.947 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -3.523 -9.579 -0.686 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -2.234 -10.787 -0.667 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -1.099 -10.017 -3.920 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -0.864 -11.033 -2.494 1.00 5.96 H new ATOM 457 N LYS A 28 -8.124 -4.217 -3.062 1.00 1.93 N ATOM 458 CA LYS A 28 -9.337 -3.434 -3.040 1.00 2.65 C ATOM 459 C LYS A 28 -9.222 -2.214 -3.966 1.00 2.99 C ATOM 460 O LYS A 28 -10.238 -1.683 -4.402 1.00 3.82 O ATOM 461 CB LYS A 28 -9.649 -3.005 -1.622 1.00 3.34 C ATOM 462 CG LYS A 28 -8.749 -1.905 -1.162 1.00 3.22 C ATOM 463 CD LYS A 28 -8.956 -1.584 0.288 1.00 4.01 C ATOM 464 CE LYS A 28 -8.211 -0.323 0.651 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.377 0.043 2.082 1.00 4.78 N ATOM 0 H LYS A 28 -7.264 -3.680 -2.948 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.156 -4.052 -3.408 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.686 -2.674 -1.563 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.548 -3.860 -0.954 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.711 -2.193 -1.326 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.931 -1.013 -1.761 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.019 -1.459 0.493 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.608 -2.412 0.905 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.151 -0.455 0.434 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.565 0.497 0.026 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.847 0.915 2.281 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.385 0.196 2.286 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.015 -0.726 2.681 1.00 4.78 H new ATOM 479 N LYS A 29 -7.992 -1.775 -4.288 1.00 2.72 N ATOM 480 CA LYS A 29 -7.831 -0.553 -5.082 1.00 3.59 C ATOM 481 C LYS A 29 -6.461 -0.400 -5.776 1.00 3.89 C ATOM 482 O LYS A 29 -6.116 0.709 -6.187 1.00 4.77 O ATOM 483 CB LYS A 29 -8.156 0.674 -4.205 1.00 3.95 C ATOM 484 CG LYS A 29 -7.242 0.871 -3.003 1.00 3.80 C ATOM 485 CD LYS A 29 -5.912 1.458 -3.422 1.00 4.50 C ATOM 486 CE LYS A 29 -5.972 2.975 -3.611 1.00 5.21 C ATOM 487 NZ LYS A 29 -6.755 3.377 -4.815 1.00 5.96 N ATOM 0 H LYS A 29 -7.122 -2.234 -4.019 1.00 2.72 H new ATOM 0 HA LYS A 29 -8.540 -0.629 -5.907 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -8.110 1.568 -4.827 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -9.183 0.585 -3.850 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.723 1.530 -2.281 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -7.081 -0.085 -2.504 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -5.160 1.219 -2.670 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -5.591 0.992 -4.353 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -6.417 3.430 -2.726 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -4.958 3.366 -3.695 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -6.423 4.303 -5.152 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -6.626 2.669 -5.565 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.763 3.440 -4.568 1.00 5.96 H new ATOM 501 N LEU A 30 -5.688 -1.480 -5.957 1.00 3.45 N ATOM 502 CA LEU A 30 -4.391 -1.356 -6.619 1.00 4.19 C ATOM 503 C LEU A 30 -4.598 -0.870 -8.045 1.00 4.58 C ATOM 504 O LEU A 30 -3.885 -0.007 -8.554 1.00 5.50 O ATOM 505 CB LEU A 30 -3.642 -2.689 -6.589 1.00 4.02 C ATOM 506 CG LEU A 30 -3.564 -3.485 -7.895 1.00 4.00 C ATOM 507 CD1 LEU A 30 -2.155 -4.017 -8.107 1.00 4.89 C ATOM 508 CD2 LEU A 30 -4.569 -4.633 -7.888 1.00 3.49 C ATOM 0 H LEU A 30 -5.933 -2.425 -5.661 1.00 3.45 H new ATOM 0 HA LEU A 30 -3.780 -0.627 -6.087 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -2.624 -2.495 -6.252 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -4.112 -3.322 -5.837 1.00 4.02 H new ATOM 0 HG LEU A 30 -3.813 -2.816 -8.719 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -2.115 -4.581 -9.039 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -1.455 -3.183 -8.157 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -1.884 -4.669 -7.277 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -4.497 -5.185 -8.825 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -4.352 -5.302 -7.055 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -5.577 -4.233 -7.779 1.00 3.49 H new ATOM 520 N GLN A 31 -5.605 -1.462 -8.649 1.00 3.94 N ATOM 521 CA GLN A 31 -6.163 -1.048 -9.912 1.00 4.30 C ATOM 522 C GLN A 31 -7.502 -1.734 -9.994 1.00 3.72 C ATOM 523 O GLN A 31 -7.574 -2.939 -10.167 1.00 3.87 O ATOM 524 CB GLN A 31 -5.246 -1.387 -11.113 1.00 4.67 C ATOM 525 CG GLN A 31 -4.428 -2.669 -10.973 1.00 4.35 C ATOM 526 CD GLN A 31 -5.010 -3.859 -11.708 1.00 3.81 C ATOM 527 OE1 GLN A 31 -5.803 -4.651 -11.017 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -4.725 -4.078 -12.885 1.00 3.24 N flip ATOM 0 H GLN A 31 -6.074 -2.278 -8.255 1.00 3.94 H new ATOM 0 HA GLN A 31 -6.265 0.036 -9.964 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -5.863 -1.466 -12.008 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -4.560 -0.554 -11.271 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -3.419 -2.485 -11.343 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -4.340 -2.917 -9.915 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -4.107 -3.441 -13.387 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -5.107 -4.897 -13.358 1.00 3.24 H new ATOM 537 N ASP A 32 -8.558 -0.989 -9.736 1.00 3.37 N ATOM 538 CA ASP A 32 -9.853 -1.606 -9.539 1.00 3.17 C ATOM 539 C ASP A 32 -10.336 -2.313 -10.787 1.00 3.14 C ATOM 540 O ASP A 32 -10.820 -1.711 -11.744 1.00 3.47 O ATOM 541 CB ASP A 32 -10.890 -0.612 -9.026 1.00 3.99 C ATOM 542 CG ASP A 32 -10.903 0.690 -9.801 1.00 4.29 C ATOM 543 OD1 ASP A 32 -9.942 1.479 -9.654 1.00 4.50 O ATOM 544 OD2 ASP A 32 -11.869 0.940 -10.551 1.00 4.65 O ATOM 0 H ASP A 32 -8.547 0.028 -9.659 1.00 3.37 H new ATOM 0 HA ASP A 32 -9.723 -2.363 -8.765 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -11.878 -1.068 -9.078 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -10.692 -0.400 -7.975 1.00 3.99 H new