USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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=-0.00672 F(o=-0.96,f=-0.0067) USER MOD Single : A 19 SER OG : rot -36:sc= 0.118 USER MOD Single : A 20 MET CE :methyl -161:sc= -0.105 (180deg=-0.583) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0161) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.677 F(o=-4!,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 18 5.461 -0.469 4.494 1.00 2.19 N ATOM 279 CA ASN A 18 4.015 -0.548 4.413 1.00 1.93 C ATOM 280 C ASN A 18 3.597 -1.743 3.572 1.00 2.25 C ATOM 281 O ASN A 18 2.491 -1.786 3.053 1.00 2.30 O ATOM 282 CB ASN A 18 3.415 0.739 3.827 1.00 1.95 C ATOM 283 CG ASN A 18 3.846 1.996 4.561 1.00 2.28 C ATOM 284 OD1 ASN A 18 4.268 1.850 5.804 1.00 2.71 O flip ATOM 285 ND2 ASN A 18 3.834 3.091 3.996 1.00 2.47 N flip ATOM 0 HA ASN A 18 3.633 -0.670 5.426 1.00 1.93 H new ATOM 0 HB2 ASN A 18 3.705 0.822 2.780 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.328 0.668 3.852 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.501 3.165 3.035 1.00 2.47 H new ATOM 0 HD22 ASN A 18 4.157 3.923 4.490 1.00 2.47 H new ATOM 292 N SER A 19 4.475 -2.734 3.477 1.00 2.89 N ATOM 293 CA SER A 19 4.223 -3.919 2.673 1.00 3.53 C ATOM 294 C SER A 19 3.096 -4.744 3.285 1.00 3.72 C ATOM 295 O SER A 19 2.648 -5.722 2.704 1.00 4.14 O ATOM 296 CB SER A 19 5.502 -4.758 2.568 1.00 4.45 C ATOM 297 OG SER A 19 5.389 -5.756 1.565 1.00 5.09 O ATOM 0 H SER A 19 5.377 -2.737 3.953 1.00 2.89 H new ATOM 0 HA SER A 19 3.920 -3.610 1.673 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.347 -4.108 2.342 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.710 -5.228 3.529 1.00 4.45 H new ATOM 0 HG SER A 19 4.472 -6.101 1.549 1.00 5.09 H new ATOM 303 N MET A 20 2.632 -4.329 4.457 1.00 3.63 N ATOM 304 CA MET A 20 1.534 -5.001 5.128 1.00 4.17 C ATOM 305 C MET A 20 0.267 -4.220 4.874 1.00 3.62 C ATOM 306 O MET A 20 -0.844 -4.692 5.076 1.00 4.03 O ATOM 307 CB MET A 20 1.822 -5.068 6.622 1.00 4.80 C ATOM 308 CG MET A 20 1.654 -3.729 7.330 1.00 4.40 C ATOM 309 SD MET A 20 2.062 -3.797 9.087 1.00 5.36 S ATOM 310 CE MET A 20 0.853 -4.986 9.663 1.00 5.65 C ATOM 0 H MET A 20 3.004 -3.525 4.963 1.00 3.63 H new ATOM 0 HA MET A 20 1.419 -6.016 4.748 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.157 -5.799 7.081 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.841 -5.425 6.773 1.00 4.80 H new ATOM 0 HG2 MET A 20 2.288 -2.987 6.845 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.624 -3.392 7.216 1.00 4.40 H new ATOM 0 HE1 MET A 20 0.739 -4.895 10.743 1.00 5.65 H new ATOM 0 HE2 MET A 20 -0.105 -4.794 9.179 1.00 5.65 H new ATOM 0 HE3 MET A 20 1.188 -5.994 9.418 1.00 5.65 H new ATOM 320 N GLU A 21 0.489 -3.001 4.450 1.00 2.82 N ATOM 321 CA GLU A 21 -0.565 -2.091 4.059 1.00 2.45 C ATOM 322 C GLU A 21 -0.951 -2.335 2.616 1.00 1.91 C ATOM 323 O GLU A 21 -2.091 -2.688 2.318 1.00 2.00 O ATOM 324 CB GLU A 21 -0.082 -0.651 4.241 1.00 2.25 C ATOM 325 CG GLU A 21 0.138 -0.315 5.693 1.00 2.89 C ATOM 326 CD GLU A 21 0.631 1.097 5.913 1.00 3.67 C ATOM 327 OE1 GLU A 21 0.178 2.012 5.201 1.00 4.31 O ATOM 328 OE2 GLU A 21 1.483 1.298 6.801 1.00 3.98 O ATOM 0 H GLU A 21 1.424 -2.603 4.364 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.441 -2.259 4.685 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.847 -0.507 3.690 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -0.815 0.035 3.816 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -0.796 -0.455 6.237 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.860 -1.014 6.115 1.00 2.89 H new ATOM 335 N ARG A 22 0.032 -2.180 1.735 1.00 1.71 N ATOM 336 CA ARG A 22 -0.176 -2.292 0.296 1.00 1.84 C ATOM 337 C ARG A 22 -0.950 -3.526 -0.080 1.00 2.09 C ATOM 338 O ARG A 22 -2.050 -3.431 -0.612 1.00 1.80 O ATOM 339 CB ARG A 22 1.138 -2.368 -0.452 1.00 2.59 C ATOM 340 CG ARG A 22 1.854 -1.042 -0.663 1.00 2.85 C ATOM 341 CD ARG A 22 2.820 -0.753 0.469 1.00 2.77 C ATOM 342 NE ARG A 22 3.472 0.544 0.347 1.00 2.85 N ATOM 343 CZ ARG A 22 4.615 0.740 -0.299 1.00 3.71 C ATOM 344 NH1 ARG A 22 5.268 -0.283 -0.837 1.00 4.62 N ATOM 345 NH2 ARG A 22 5.119 1.965 -0.382 1.00 3.92 N ATOM 0 H ARG A 22 0.995 -1.973 1.999 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.735 -1.397 0.022 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.805 -3.038 0.090 1.00 2.59 H new ATOM 0 HB3 ARG A 22 0.955 -2.820 -1.427 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.395 -1.065 -1.609 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.122 -0.238 -0.734 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.283 -0.795 1.417 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.580 -1.534 0.498 1.00 2.77 H new ATOM 0 HE ARG A 22 3.024 1.349 0.784 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.892 -1.228 -0.756 1.00 4.62 H new ATOM 0 HH12 ARG A 22 6.146 -0.124 -1.332 1.00 4.62 H new ATOM 0 HH21 ARG A 22 4.628 2.749 0.049 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.997 2.123 -0.877 1.00 3.92 H new ATOM 359 N VAL A 23 -0.372 -4.681 0.216 1.00 2.84 N ATOM 360 CA VAL A 23 -0.821 -5.950 -0.321 1.00 3.44 C ATOM 361 C VAL A 23 -2.259 -6.271 0.068 1.00 3.21 C ATOM 362 O VAL A 23 -2.810 -7.258 -0.391 1.00 3.61 O ATOM 363 CB VAL A 23 0.078 -7.057 0.205 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.507 -6.899 -0.290 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.000 -6.981 1.690 1.00 4.66 C ATOM 0 H VAL A 23 0.429 -4.761 0.842 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.774 -5.879 -1.408 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.249 -8.033 -0.155 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.121 -7.708 0.106 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.521 -6.933 -1.379 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.905 -5.942 0.048 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.629 -7.756 2.128 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.346 -6.002 2.023 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -1.032 -7.129 2.008 1.00 4.66 H new ATOM 375 N GLU A 24 -2.844 -5.452 0.935 1.00 2.83 N ATOM 376 CA GLU A 24 -4.241 -5.602 1.300 1.00 3.01 C ATOM 377 C GLU A 24 -5.087 -4.696 0.430 1.00 2.32 C ATOM 378 O GLU A 24 -6.158 -5.079 -0.041 1.00 2.43 O ATOM 379 CB GLU A 24 -4.463 -5.234 2.763 1.00 3.49 C ATOM 380 CG GLU A 24 -3.343 -5.686 3.671 1.00 4.04 C ATOM 381 CD GLU A 24 -3.312 -7.188 3.880 1.00 4.75 C ATOM 382 OE1 GLU A 24 -2.817 -7.913 2.995 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.789 -7.653 4.937 1.00 5.18 O ATOM 0 H GLU A 24 -2.368 -4.677 1.397 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.526 -6.644 1.152 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.574 -4.153 2.845 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.399 -5.677 3.104 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.390 -5.365 3.250 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.446 -5.193 4.638 1.00 4.04 H new ATOM 390 N TRP A 25 -4.619 -3.476 0.204 1.00 1.79 N ATOM 391 CA TRP A 25 -5.373 -2.585 -0.645 1.00 1.68 C ATOM 392 C TRP A 25 -5.150 -2.846 -2.109 1.00 1.52 C ATOM 393 O TRP A 25 -5.936 -2.384 -2.935 1.00 1.85 O ATOM 394 CB TRP A 25 -5.169 -1.114 -0.363 1.00 2.10 C ATOM 395 CG TRP A 25 -3.772 -0.593 -0.204 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.137 -0.344 0.965 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.874 -0.180 -1.243 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.911 0.230 0.727 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.727 0.336 -0.622 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.932 -0.190 -2.632 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.653 0.843 -1.343 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.863 0.306 -3.353 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.739 0.825 -2.704 1.00 3.67 C ATOM 0 H TRP A 25 -3.752 -3.097 0.584 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.407 -2.819 -0.390 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.639 -0.555 -1.172 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.716 -0.874 0.549 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.536 -0.565 1.944 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.247 0.528 1.441 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.801 -0.580 -3.141 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.219 1.238 -0.843 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.896 0.293 -4.432 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.077 1.219 -3.292 1.00 3.67 H new ATOM 414 N LEU A 26 -4.094 -3.569 -2.443 1.00 1.68 N ATOM 415 CA LEU A 26 -3.847 -3.925 -3.818 1.00 2.31 C ATOM 416 C LEU A 26 -5.082 -4.507 -4.465 1.00 2.21 C ATOM 417 O LEU A 26 -5.316 -4.320 -5.644 1.00 2.72 O ATOM 418 CB LEU A 26 -2.709 -4.942 -3.942 1.00 3.08 C ATOM 419 CG LEU A 26 -1.402 -4.550 -3.268 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.231 -5.325 -3.844 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.203 -3.068 -3.394 1.00 3.08 C ATOM 0 H LEU A 26 -3.401 -3.916 -1.780 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.565 -3.004 -4.328 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.045 -5.890 -3.521 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.514 -5.115 -5.000 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.455 -4.806 -2.210 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.688 -5.022 -3.342 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.392 -6.393 -3.694 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.147 -5.117 -4.911 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.267 -2.784 -2.912 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.166 -2.794 -4.448 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.031 -2.547 -2.913 1.00 3.08 H new ATOM 433 N ARG A 27 -5.892 -5.172 -3.675 1.00 1.86 N ATOM 434 CA ARG A 27 -6.986 -5.941 -4.214 1.00 2.01 C ATOM 435 C ARG A 27 -8.288 -5.168 -4.125 1.00 1.93 C ATOM 436 O ARG A 27 -9.111 -5.205 -5.038 1.00 2.35 O ATOM 437 CB ARG A 27 -7.084 -7.272 -3.483 1.00 2.73 C ATOM 438 CG ARG A 27 -5.752 -8.000 -3.401 1.00 3.40 C ATOM 439 CD ARG A 27 -4.942 -7.588 -2.168 1.00 3.51 C ATOM 440 NE ARG A 27 -5.777 -7.540 -0.981 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.773 -8.474 -0.025 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.976 -9.532 -0.128 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.554 -8.345 1.036 1.00 5.96 N ATOM 0 H ARG A 27 -5.813 -5.195 -2.658 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.796 -6.136 -5.270 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.461 -7.100 -2.475 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.809 -7.908 -3.991 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.929 -9.075 -3.375 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.171 -7.794 -4.300 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.126 -8.294 -2.013 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.490 -6.611 -2.337 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.405 -6.744 -0.870 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.365 -9.633 -0.938 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.975 -10.243 0.603 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.162 -7.531 1.126 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.548 -9.060 1.763 1.00 5.96 H new ATOM 457 N LYS A 28 -8.457 -4.432 -3.038 1.00 1.93 N ATOM 458 CA LYS A 28 -9.659 -3.645 -2.844 1.00 2.65 C ATOM 459 C LYS A 28 -9.558 -2.291 -3.547 1.00 2.99 C ATOM 460 O LYS A 28 -10.473 -1.474 -3.459 1.00 3.82 O ATOM 461 CB LYS A 28 -9.925 -3.452 -1.361 1.00 3.34 C ATOM 462 CG LYS A 28 -8.859 -2.635 -0.694 1.00 3.22 C ATOM 463 CD LYS A 28 -9.193 -2.344 0.747 1.00 4.01 C ATOM 464 CE LYS A 28 -8.236 -1.319 1.317 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.544 -1.004 2.736 1.00 4.78 N ATOM 0 H LYS A 28 -7.778 -4.365 -2.280 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.493 -4.189 -3.287 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.891 -2.964 -1.228 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.990 -4.426 -0.876 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.909 -3.166 -0.746 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.730 -1.697 -1.233 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.216 -1.976 0.822 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -9.141 -3.263 1.331 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.215 -1.694 1.241 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.285 -0.406 0.723 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.867 -0.299 3.090 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.509 -0.623 2.805 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.472 -1.870 3.307 1.00 4.78 H new ATOM 479 N LYS A 29 -8.450 -2.042 -4.245 1.00 2.72 N ATOM 480 CA LYS A 29 -8.299 -0.776 -4.954 1.00 3.59 C ATOM 481 C LYS A 29 -7.914 -0.958 -6.431 1.00 3.89 C ATOM 482 O LYS A 29 -8.180 -0.064 -7.235 1.00 4.77 O ATOM 483 CB LYS A 29 -7.242 0.133 -4.290 1.00 3.95 C ATOM 484 CG LYS A 29 -7.468 0.479 -2.813 1.00 3.80 C ATOM 485 CD LYS A 29 -8.879 0.983 -2.540 1.00 4.50 C ATOM 486 CE LYS A 29 -9.241 2.205 -3.378 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.349 3.363 -3.117 1.00 5.96 N ATOM 0 H LYS A 29 -7.662 -2.684 -4.333 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.281 -0.306 -4.901 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.270 -0.351 -4.382 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.190 1.064 -4.854 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.277 -0.404 -2.203 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.749 1.239 -2.507 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.592 0.184 -2.744 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.973 1.232 -1.483 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -9.190 1.944 -4.435 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -10.272 2.491 -3.169 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.670 4.181 -3.674 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -8.376 3.601 -2.105 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.375 3.119 -3.389 1.00 5.96 H new ATOM 501 N LEU A 30 -7.285 -2.086 -6.802 1.00 3.45 N ATOM 502 CA LEU A 30 -6.804 -2.261 -8.177 1.00 4.19 C ATOM 503 C LEU A 30 -7.980 -2.170 -9.142 1.00 4.58 C ATOM 504 O LEU A 30 -7.882 -1.626 -10.240 1.00 5.50 O ATOM 505 CB LEU A 30 -6.039 -3.593 -8.342 1.00 4.02 C ATOM 506 CG LEU A 30 -6.867 -4.827 -8.729 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.603 -5.196 -10.182 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.560 -6.017 -7.820 1.00 3.49 C ATOM 0 H LEU A 30 -7.102 -2.874 -6.181 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.098 -1.463 -8.407 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.269 -3.450 -9.100 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.527 -3.809 -7.404 1.00 4.02 H new ATOM 0 HG LEU A 30 -7.920 -4.576 -8.605 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.194 -6.072 -10.448 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -6.881 -4.361 -10.826 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.544 -5.419 -10.314 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.164 -6.872 -8.123 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.503 -6.273 -7.900 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.793 -5.756 -6.788 1.00 3.49 H new ATOM 520 N GLN A 31 -9.090 -2.703 -8.675 1.00 3.94 N ATOM 521 CA GLN A 31 -10.390 -2.553 -9.302 1.00 4.30 C ATOM 522 C GLN A 31 -11.437 -2.839 -8.245 1.00 3.72 C ATOM 523 O GLN A 31 -12.631 -2.825 -8.504 1.00 3.87 O ATOM 524 CB GLN A 31 -10.550 -3.481 -10.524 1.00 4.67 C ATOM 525 CG GLN A 31 -9.947 -4.876 -10.365 1.00 4.35 C ATOM 526 CD GLN A 31 -10.615 -5.707 -9.288 1.00 3.81 C ATOM 527 OE1 GLN A 31 -10.061 -5.694 -8.087 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -11.596 -6.394 -9.540 1.00 3.24 N flip ATOM 0 H GLN A 31 -9.115 -3.268 -7.826 1.00 3.94 H new ATOM 0 HA GLN A 31 -10.505 -1.539 -9.685 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.612 -3.585 -10.745 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.091 -3.000 -11.388 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.018 -5.404 -11.316 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -8.886 -4.780 -10.132 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -12.000 -6.382 -10.476 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -12.010 -6.978 -8.814 1.00 3.24 H new ATOM 537 N ASP A 32 -10.920 -3.025 -7.023 1.00 3.37 N ATOM 538 CA ASP A 32 -11.656 -3.586 -5.897 1.00 3.17 C ATOM 539 C ASP A 32 -12.331 -4.899 -6.261 1.00 3.14 C ATOM 540 O ASP A 32 -13.174 -4.995 -7.136 1.00 3.47 O ATOM 541 CB ASP A 32 -12.605 -2.573 -5.276 1.00 3.99 C ATOM 542 CG ASP A 32 -13.934 -3.159 -4.838 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.937 -4.058 -3.971 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.978 -2.748 -5.386 1.00 4.65 O ATOM 0 H ASP A 32 -9.957 -2.782 -6.791 1.00 3.37 H new ATOM 0 HA ASP A 32 -10.931 -3.828 -5.120 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -12.119 -2.117 -4.414 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.791 -1.776 -5.996 1.00 3.99 H new