USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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 13 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.0093) USER MOD Single : A 21 MET CE :methyl 173:sc= -0.276 (180deg=-0.459) USER MOD Single : A 26 GLN : amide:sc= 0.738 K(o=0.74,f=-6.1!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 32 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.078) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 36 LYS NZ :NH3+ 169:sc= -0.0037 (180deg=-0.141) USER MOD Single : A 38 MET CE :methyl 176:sc= 0 (180deg=-0.000317) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.476 10.591 -12.780 1.00 0.67 N ATOM 187 CA HIS A 13 -0.472 11.049 -11.833 1.00 0.60 C ATOM 188 C HIS A 13 -0.815 10.542 -10.431 1.00 0.52 C ATOM 189 O HIS A 13 0.034 9.994 -9.732 1.00 0.50 O ATOM 190 CB HIS A 13 -0.365 12.580 -11.893 1.00 0.58 C ATOM 191 CG HIS A 13 0.939 13.153 -11.385 1.00 0.93 C ATOM 192 ND1 HIS A 13 1.278 14.488 -11.406 1.00 2.02 N ATOM 193 CD2 HIS A 13 2.022 12.461 -10.901 1.00 1.90 C ATOM 194 CE1 HIS A 13 2.540 14.594 -10.948 1.00 2.05 C ATOM 195 NE2 HIS A 13 3.032 13.388 -10.631 1.00 1.90 N ATOM 0 HA HIS A 13 0.505 10.644 -12.095 1.00 0.60 H new ATOM 0 HB2 HIS A 13 -0.506 12.898 -12.926 1.00 0.58 H new ATOM 0 HB3 HIS A 13 -1.182 13.009 -11.313 1.00 0.58 H new ATOM 0 HD2 HIS A 13 2.082 11.393 -10.755 1.00 1.90 H new ATOM 0 HE1 HIS A 13 3.081 15.523 -10.850 1.00 2.05 H new ATOM 0 HE2 HIS A 13 3.962 13.186 -10.264 1.00 1.90 H new ATOM 203 N LEU A 14 -2.079 10.692 -10.031 1.00 0.53 N ATOM 204 CA LEU A 14 -2.575 10.373 -8.697 1.00 0.50 C ATOM 205 C LEU A 14 -2.632 8.871 -8.438 1.00 0.55 C ATOM 206 O LEU A 14 -2.946 8.462 -7.325 1.00 0.54 O ATOM 207 CB LEU A 14 -3.973 10.973 -8.488 1.00 0.68 C ATOM 208 CG LEU A 14 -4.045 12.493 -8.703 1.00 1.89 C ATOM 209 CD1 LEU A 14 -5.510 12.931 -8.756 1.00 2.87 C ATOM 210 CD2 LEU A 14 -3.325 13.239 -7.579 1.00 2.80 C ATOM 0 H LEU A 14 -2.807 11.051 -10.649 1.00 0.53 H new ATOM 0 HA LEU A 14 -1.869 10.809 -7.990 1.00 0.50 H new ATOM 0 HB2 LEU A 14 -4.670 10.487 -9.171 1.00 0.68 H new ATOM 0 HB3 LEU A 14 -4.307 10.744 -7.476 1.00 0.68 H new ATOM 0 HG LEU A 14 -3.552 12.734 -9.645 1.00 1.89 H new ATOM 0 HD11 LEU A 14 -5.562 14.009 -8.908 1.00 2.87 H new ATOM 0 HD12 LEU A 14 -6.012 12.423 -9.580 1.00 2.87 H new ATOM 0 HD13 LEU A 14 -6.001 12.673 -7.818 1.00 2.87 H new ATOM 0 HD21 LEU A 14 -3.390 14.313 -7.755 1.00 2.80 H new ATOM 0 HD22 LEU A 14 -3.793 12.998 -6.624 1.00 2.80 H new ATOM 0 HD23 LEU A 14 -2.278 12.938 -7.556 1.00 2.80 H new ATOM 235 N ARG A 16 0.038 7.289 -8.286 1.00 0.51 N ATOM 236 CA ARG A 16 1.092 7.214 -7.280 1.00 0.42 C ATOM 237 C ARG A 16 0.603 7.588 -5.875 1.00 0.33 C ATOM 238 O ARG A 16 1.388 7.673 -4.942 1.00 0.56 O ATOM 239 CB ARG A 16 2.316 8.038 -7.703 1.00 0.52 C ATOM 240 CG ARG A 16 3.334 7.166 -8.441 1.00 0.80 C ATOM 241 CD ARG A 16 2.786 6.550 -9.730 1.00 0.85 C ATOM 242 NE ARG A 16 3.867 5.887 -10.471 1.00 1.16 N ATOM 243 CZ ARG A 16 3.748 5.315 -11.674 1.00 1.41 C ATOM 244 NH1 ARG A 16 2.554 5.236 -12.261 1.00 1.98 N ATOM 245 NH2 ARG A 16 4.827 4.825 -12.287 1.00 1.74 N ATOM 0 HA ARG A 16 1.398 6.170 -7.218 1.00 0.42 H new ATOM 0 HB2 ARG A 16 2.001 8.860 -8.346 1.00 0.52 H new ATOM 0 HB3 ARG A 16 2.782 8.482 -6.823 1.00 0.52 H new ATOM 0 HG2 ARG A 16 4.211 7.767 -8.679 1.00 0.80 H new ATOM 0 HG3 ARG A 16 3.665 6.367 -7.778 1.00 0.80 H new ATOM 0 HD2 ARG A 16 2.002 5.831 -9.494 1.00 0.85 H new ATOM 0 HD3 ARG A 16 2.332 7.325 -10.348 1.00 0.85 H new ATOM 0 HE ARG A 16 4.787 5.861 -10.031 1.00 1.16 H new ATOM 0 HH11 ARG A 16 1.730 5.612 -11.793 1.00 1.98 H new ATOM 0 HH12 ARG A 16 2.465 4.800 -13.179 1.00 1.98 H new ATOM 0 HH21 ARG A 16 5.741 4.887 -11.838 1.00 1.74 H new ATOM 0 HH22 ARG A 16 4.738 4.388 -13.205 1.00 1.74 H new ATOM 259 N GLU A 17 -0.701 7.739 -5.698 1.00 0.33 N ATOM 260 CA GLU A 17 -1.362 7.946 -4.433 1.00 0.39 C ATOM 261 C GLU A 17 -2.256 6.726 -4.211 1.00 0.49 C ATOM 262 O GLU A 17 -2.033 5.912 -3.319 1.00 0.48 O ATOM 263 CB GLU A 17 -2.104 9.283 -4.497 1.00 0.52 C ATOM 264 CG GLU A 17 -1.742 10.240 -3.357 1.00 0.57 C ATOM 265 CD GLU A 17 -1.925 11.689 -3.809 1.00 1.62 C ATOM 266 OE1 GLU A 17 -3.065 12.190 -3.688 1.00 2.48 O ATOM 267 OE2 GLU A 17 -0.929 12.266 -4.301 1.00 2.69 O ATOM 0 H GLU A 17 -1.355 7.718 -6.480 1.00 0.33 H new ATOM 0 HA GLU A 17 -0.688 8.021 -3.580 1.00 0.39 H new ATOM 0 HB2 GLU A 17 -1.884 9.766 -5.449 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -3.177 9.095 -4.475 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -2.371 10.039 -2.490 1.00 0.57 H new ATOM 0 HG3 GLU A 17 -0.710 10.075 -3.047 1.00 0.57 H new ATOM 274 N VAL A 18 -3.226 6.489 -5.086 1.00 0.63 N ATOM 275 CA VAL A 18 -4.222 5.465 -4.785 1.00 0.78 C ATOM 276 C VAL A 18 -3.698 4.056 -5.061 1.00 0.77 C ATOM 277 O VAL A 18 -4.363 3.082 -4.723 1.00 0.89 O ATOM 278 CB VAL A 18 -5.530 5.751 -5.560 1.00 0.98 C ATOM 279 CG1 VAL A 18 -5.879 4.771 -6.696 1.00 1.12 C ATOM 280 CG2 VAL A 18 -6.709 5.723 -4.597 1.00 1.16 C ATOM 0 H VAL A 18 -3.345 6.970 -5.977 1.00 0.63 H new ATOM 0 HA VAL A 18 -4.438 5.508 -3.717 1.00 0.78 H new ATOM 0 HB VAL A 18 -5.350 6.723 -6.019 1.00 0.98 H new ATOM 0 HG11 VAL A 18 -6.816 5.075 -7.164 1.00 1.12 H new ATOM 0 HG12 VAL A 18 -5.083 4.778 -7.440 1.00 1.12 H new ATOM 0 HG13 VAL A 18 -5.986 3.766 -6.289 1.00 1.12 H new ATOM 0 HG21 VAL A 18 -7.630 5.925 -5.144 1.00 1.16 H new ATOM 0 HG22 VAL A 18 -6.773 4.741 -4.128 1.00 1.16 H new ATOM 0 HG23 VAL A 18 -6.569 6.483 -3.829 1.00 1.16 H new ATOM 290 N LEU A 19 -2.512 3.932 -5.656 1.00 0.68 N ATOM 291 CA LEU A 19 -1.884 2.666 -5.963 1.00 0.73 C ATOM 292 C LEU A 19 -0.556 2.556 -5.245 1.00 0.59 C ATOM 293 O LEU A 19 -0.291 1.516 -4.669 1.00 0.58 O ATOM 294 CB LEU A 19 -1.757 2.492 -7.476 1.00 0.87 C ATOM 295 CG LEU A 19 -1.583 1.020 -7.876 1.00 1.01 C ATOM 296 CD1 LEU A 19 -2.218 0.796 -9.249 1.00 1.30 C ATOM 297 CD2 LEU A 19 -0.107 0.614 -7.953 1.00 1.03 C ATOM 0 H LEU A 19 -1.954 4.736 -5.942 1.00 0.68 H new ATOM 0 HA LEU A 19 -2.508 1.848 -5.603 1.00 0.73 H new ATOM 0 HB2 LEU A 19 -2.644 2.897 -7.963 1.00 0.87 H new ATOM 0 HB3 LEU A 19 -0.905 3.068 -7.836 1.00 0.87 H new ATOM 0 HG LEU A 19 -2.066 0.411 -7.112 1.00 1.01 H new ATOM 0 HD11 LEU A 19 -2.098 -0.248 -9.539 1.00 1.30 H new ATOM 0 HD12 LEU A 19 -3.279 1.040 -9.203 1.00 1.30 H new ATOM 0 HD13 LEU A 19 -1.730 1.436 -9.984 1.00 1.30 H new ATOM 0 HD21 LEU A 19 -0.033 -0.435 -8.239 1.00 1.03 H new ATOM 0 HD22 LEU A 19 0.401 1.230 -8.695 1.00 1.03 H new ATOM 0 HD23 LEU A 19 0.361 0.759 -6.979 1.00 1.03 H new ATOM 309 N GLU A 20 0.285 3.587 -5.242 1.00 0.48 N ATOM 310 CA GLU A 20 1.528 3.517 -4.487 1.00 0.40 C ATOM 311 C GLU A 20 1.241 3.602 -2.997 1.00 0.25 C ATOM 312 O GLU A 20 1.761 2.804 -2.230 1.00 0.27 O ATOM 313 CB GLU A 20 2.522 4.606 -4.899 1.00 0.44 C ATOM 314 CG GLU A 20 3.957 4.193 -4.559 1.00 0.73 C ATOM 315 CD GLU A 20 4.963 5.258 -4.997 1.00 1.98 C ATOM 316 OE1 GLU A 20 5.221 5.328 -6.221 1.00 2.77 O ATOM 317 OE2 GLU A 20 5.468 5.978 -4.108 1.00 3.19 O ATOM 0 H GLU A 20 0.132 4.462 -5.743 1.00 0.48 H new ATOM 0 HA GLU A 20 1.991 2.557 -4.714 1.00 0.40 H new ATOM 0 HB2 GLU A 20 2.438 4.795 -5.969 1.00 0.44 H new ATOM 0 HB3 GLU A 20 2.277 5.539 -4.390 1.00 0.44 H new ATOM 0 HG2 GLU A 20 4.045 4.027 -3.485 1.00 0.73 H new ATOM 0 HG3 GLU A 20 4.190 3.247 -5.048 1.00 0.73 H new ATOM 324 N MET A 21 0.413 4.557 -2.573 1.00 0.24 N ATOM 325 CA MET A 21 0.107 4.725 -1.161 1.00 0.30 C ATOM 326 C MET A 21 -0.744 3.558 -0.706 1.00 0.36 C ATOM 327 O MET A 21 -0.465 2.975 0.332 1.00 0.36 O ATOM 328 CB MET A 21 -0.616 6.046 -0.889 1.00 0.46 C ATOM 329 CG MET A 21 -0.023 6.783 0.312 1.00 0.64 C ATOM 330 SD MET A 21 -0.415 8.554 0.367 1.00 2.10 S ATOM 331 CE MET A 21 -2.148 8.542 -0.166 1.00 2.80 C ATOM 0 H MET A 21 -0.054 5.222 -3.189 1.00 0.24 H new ATOM 0 HA MET A 21 1.042 4.751 -0.602 1.00 0.30 H new ATOM 0 HB2 MET A 21 -0.554 6.682 -1.772 1.00 0.46 H new ATOM 0 HB3 MET A 21 -1.673 5.851 -0.710 1.00 0.46 H new ATOM 0 HG2 MET A 21 -0.385 6.314 1.227 1.00 0.64 H new ATOM 0 HG3 MET A 21 1.060 6.662 0.299 1.00 0.64 H new ATOM 0 HE1 MET A 21 -2.567 9.543 -0.064 1.00 2.80 H new ATOM 0 HE2 MET A 21 -2.206 8.229 -1.208 1.00 2.80 H new ATOM 0 HE3 MET A 21 -2.714 7.847 0.454 1.00 2.80 H new ATOM 341 N ALA A 22 -1.776 3.204 -1.474 1.00 0.47 N ATOM 342 CA ALA A 22 -2.584 2.044 -1.102 1.00 0.60 C ATOM 343 C ALA A 22 -1.733 0.774 -1.031 1.00 0.52 C ATOM 344 O ALA A 22 -1.827 0.008 -0.075 1.00 0.53 O ATOM 345 CB ALA A 22 -3.749 1.850 -2.070 1.00 0.77 C ATOM 0 H ALA A 22 -2.064 3.684 -2.327 1.00 0.47 H new ATOM 0 HA ALA A 22 -2.992 2.237 -0.110 1.00 0.60 H new ATOM 0 HB1 ALA A 22 -4.332 0.980 -1.768 1.00 0.77 H new ATOM 0 HB2 ALA A 22 -4.385 2.735 -2.056 1.00 0.77 H new ATOM 0 HB3 ALA A 22 -3.363 1.696 -3.078 1.00 0.77 H new ATOM 351 N ARG A 23 -0.904 0.517 -2.046 1.00 0.49 N ATOM 352 CA ARG A 23 -0.111 -0.705 -2.082 1.00 0.52 C ATOM 353 C ARG A 23 0.902 -0.704 -0.950 1.00 0.35 C ATOM 354 O ARG A 23 1.189 -1.757 -0.404 1.00 0.38 O ATOM 355 CB ARG A 23 0.584 -0.872 -3.437 1.00 0.64 C ATOM 356 CG ARG A 23 1.449 -2.136 -3.526 1.00 1.66 C ATOM 357 CD ARG A 23 0.987 -3.086 -4.630 1.00 1.63 C ATOM 358 NE ARG A 23 -0.226 -3.823 -4.240 1.00 2.38 N ATOM 359 CZ ARG A 23 -0.970 -4.560 -5.071 1.00 3.26 C ATOM 360 NH1 ARG A 23 -0.674 -4.611 -6.371 1.00 3.40 N ATOM 361 NH2 ARG A 23 -2.004 -5.247 -4.595 1.00 4.92 N ATOM 0 H ARG A 23 -0.768 1.136 -2.845 1.00 0.49 H new ATOM 0 HA ARG A 23 -0.781 -1.554 -1.949 1.00 0.52 H new ATOM 0 HB2 ARG A 23 -0.171 -0.901 -4.223 1.00 0.64 H new ATOM 0 HB3 ARG A 23 1.209 0.001 -3.627 1.00 0.64 H new ATOM 0 HG2 ARG A 23 2.485 -1.851 -3.707 1.00 1.66 H new ATOM 0 HG3 ARG A 23 1.424 -2.657 -2.569 1.00 1.66 H new ATOM 0 HD2 ARG A 23 0.792 -2.519 -5.540 1.00 1.63 H new ATOM 0 HD3 ARG A 23 1.784 -3.793 -4.860 1.00 1.63 H new ATOM 0 HE ARG A 23 -0.520 -3.767 -3.265 1.00 2.38 H new ATOM 0 HH11 ARG A 23 0.122 -4.087 -6.734 1.00 3.40 H new ATOM 0 HH12 ARG A 23 -1.244 -5.174 -7.002 1.00 3.40 H new ATOM 0 HH21 ARG A 23 -2.226 -5.210 -3.600 1.00 4.92 H new ATOM 0 HH22 ARG A 23 -2.575 -5.811 -5.225 1.00 4.92 H new ATOM 375 N ALA A 24 1.476 0.446 -0.619 1.00 0.24 N ATOM 376 CA ALA A 24 2.467 0.577 0.425 1.00 0.23 C ATOM 377 C ALA A 24 1.839 0.294 1.776 1.00 0.21 C ATOM 378 O ALA A 24 2.376 -0.500 2.532 1.00 0.24 O ATOM 379 CB ALA A 24 3.081 1.975 0.408 1.00 0.33 C ATOM 0 H ALA A 24 1.256 1.328 -1.082 1.00 0.24 H new ATOM 0 HA ALA A 24 3.260 -0.149 0.246 1.00 0.23 H new ATOM 0 HB1 ALA A 24 3.825 2.055 1.201 1.00 0.33 H new ATOM 0 HB2 ALA A 24 3.558 2.151 -0.556 1.00 0.33 H new ATOM 0 HB3 ALA A 24 2.299 2.718 0.567 1.00 0.33 H new ATOM 385 N GLU A 25 0.713 0.931 2.086 1.00 0.29 N ATOM 386 CA GLU A 25 -0.007 0.748 3.336 1.00 0.44 C ATOM 387 C GLU A 25 -0.408 -0.716 3.482 1.00 0.41 C ATOM 388 O GLU A 25 -0.301 -1.275 4.564 1.00 0.45 O ATOM 389 CB GLU A 25 -1.186 1.722 3.399 1.00 0.57 C ATOM 390 CG GLU A 25 -1.858 1.760 4.783 1.00 0.77 C ATOM 391 CD GLU A 25 -3.038 0.795 4.952 1.00 2.46 C ATOM 392 OE1 GLU A 25 -3.239 -0.059 4.060 1.00 3.84 O ATOM 393 OE2 GLU A 25 -3.739 0.944 5.977 1.00 3.30 O ATOM 0 H GLU A 25 0.269 1.602 1.460 1.00 0.29 H new ATOM 0 HA GLU A 25 0.629 0.982 4.190 1.00 0.44 H new ATOM 0 HB2 GLU A 25 -0.838 2.723 3.142 1.00 0.57 H new ATOM 0 HB3 GLU A 25 -1.925 1.439 2.649 1.00 0.57 H new ATOM 0 HG2 GLU A 25 -1.109 1.532 5.541 1.00 0.77 H new ATOM 0 HG3 GLU A 25 -2.207 2.775 4.974 1.00 0.77 H new ATOM 400 N GLN A 26 -0.760 -1.365 2.376 1.00 0.40 N ATOM 401 CA GLN A 26 -1.036 -2.785 2.325 1.00 0.50 C ATOM 402 C GLN A 26 0.222 -3.588 2.610 1.00 0.34 C ATOM 403 O GLN A 26 0.195 -4.502 3.432 1.00 0.35 O ATOM 404 CB GLN A 26 -1.664 -3.134 0.968 1.00 0.70 C ATOM 405 CG GLN A 26 -1.688 -4.631 0.638 1.00 1.04 C ATOM 406 CD GLN A 26 -2.408 -4.879 -0.686 1.00 2.03 C ATOM 407 OE1 GLN A 26 -1.860 -4.667 -1.769 1.00 3.46 O ATOM 408 NE2 GLN A 26 -3.655 -5.334 -0.626 1.00 2.48 N ATOM 0 H GLN A 26 -0.862 -0.902 1.473 1.00 0.40 H new ATOM 0 HA GLN A 26 -1.753 -3.050 3.102 1.00 0.50 H new ATOM 0 HB2 GLN A 26 -2.686 -2.755 0.948 1.00 0.70 H new ATOM 0 HB3 GLN A 26 -1.115 -2.612 0.184 1.00 0.70 H new ATOM 0 HG2 GLN A 26 -0.669 -5.012 0.581 1.00 1.04 H new ATOM 0 HG3 GLN A 26 -2.188 -5.177 1.438 1.00 1.04 H new ATOM 0 HE21 GLN A 26 -4.093 -5.504 0.279 1.00 2.48 H new ATOM 0 HE22 GLN A 26 -4.174 -5.513 -1.485 1.00 2.48 H new ATOM 417 N LEU A 27 1.336 -3.272 1.952 1.00 0.26 N ATOM 418 CA LEU A 27 2.560 -4.023 2.165 1.00 0.27 C ATOM 419 C LEU A 27 3.055 -3.774 3.582 1.00 0.22 C ATOM 420 O LEU A 27 3.759 -4.605 4.132 1.00 0.31 O ATOM 421 CB LEU A 27 3.650 -3.640 1.145 1.00 0.44 C ATOM 422 CG LEU A 27 3.973 -4.804 0.194 1.00 0.70 C ATOM 423 CD1 LEU A 27 3.016 -4.809 -1.000 1.00 0.80 C ATOM 424 CD2 LEU A 27 5.409 -4.689 -0.322 1.00 1.04 C ATOM 0 H LEU A 27 1.411 -2.511 1.277 1.00 0.26 H new ATOM 0 HA LEU A 27 2.344 -5.082 2.025 1.00 0.27 H new ATOM 0 HB2 LEU A 27 3.320 -2.778 0.566 1.00 0.44 H new ATOM 0 HB3 LEU A 27 4.555 -3.341 1.674 1.00 0.44 H new ATOM 0 HG LEU A 27 3.858 -5.733 0.753 1.00 0.70 H new ATOM 0 HD11 LEU A 27 3.262 -5.641 -1.660 1.00 0.80 H new ATOM 0 HD12 LEU A 27 1.991 -4.919 -0.645 1.00 0.80 H new ATOM 0 HD13 LEU A 27 3.112 -3.871 -1.547 1.00 0.80 H new ATOM 0 HD21 LEU A 27 5.622 -5.520 -0.994 1.00 1.04 H new ATOM 0 HD22 LEU A 27 5.528 -3.748 -0.860 1.00 1.04 H new ATOM 0 HD23 LEU A 27 6.101 -4.716 0.520 1.00 1.04 H new ATOM 436 N ALA A 28 2.710 -2.632 4.174 1.00 0.25 N ATOM 437 CA ALA A 28 3.259 -2.193 5.441 1.00 0.43 C ATOM 438 C ALA A 28 2.489 -2.874 6.558 1.00 0.47 C ATOM 439 O ALA A 28 3.075 -3.409 7.493 1.00 0.53 O ATOM 440 CB ALA A 28 3.176 -0.669 5.552 1.00 0.56 C ATOM 0 H ALA A 28 2.032 -1.982 3.776 1.00 0.25 H new ATOM 0 HA ALA A 28 4.312 -2.466 5.515 1.00 0.43 H new ATOM 0 HB1 ALA A 28 3.591 -0.351 6.508 1.00 0.56 H new ATOM 0 HB2 ALA A 28 3.743 -0.214 4.740 1.00 0.56 H new ATOM 0 HB3 ALA A 28 2.134 -0.356 5.487 1.00 0.56 H new ATOM 446 N GLN A 29 1.166 -2.916 6.433 1.00 0.56 N ATOM 447 CA GLN A 29 0.316 -3.673 7.322 1.00 0.70 C ATOM 448 C GLN A 29 0.698 -5.147 7.231 1.00 0.54 C ATOM 449 O GLN A 29 0.772 -5.828 8.244 1.00 0.57 O ATOM 450 CB GLN A 29 -1.157 -3.434 6.973 1.00 0.94 C ATOM 451 CG GLN A 29 -2.077 -4.217 7.918 1.00 1.14 C ATOM 452 CD GLN A 29 -3.549 -3.927 7.642 1.00 2.13 C ATOM 453 OE1 GLN A 29 -4.099 -4.378 6.647 1.00 3.74 O ATOM 454 NE2 GLN A 29 -4.218 -3.202 8.529 1.00 2.26 N ATOM 0 H GLN A 29 0.657 -2.418 5.702 1.00 0.56 H new ATOM 0 HA GLN A 29 0.455 -3.346 8.353 1.00 0.70 H new ATOM 0 HB2 GLN A 29 -1.382 -2.370 7.039 1.00 0.94 H new ATOM 0 HB3 GLN A 29 -1.345 -3.737 5.943 1.00 0.94 H new ATOM 0 HG2 GLN A 29 -1.889 -5.285 7.806 1.00 1.14 H new ATOM 0 HG3 GLN A 29 -1.843 -3.959 8.951 1.00 1.14 H new ATOM 0 HE21 GLN A 29 -3.740 -2.835 9.352 1.00 2.26 H new ATOM 0 HE22 GLN A 29 -5.210 -3.011 8.388 1.00 2.26 H new ATOM 463 N GLN A 30 0.976 -5.650 6.031 1.00 0.44 N ATOM 464 CA GLN A 30 1.277 -7.052 5.794 1.00 0.49 C ATOM 465 C GLN A 30 2.767 -7.336 5.970 1.00 0.37 C ATOM 466 O GLN A 30 3.203 -8.473 5.853 1.00 0.66 O ATOM 467 CB GLN A 30 0.794 -7.442 4.397 1.00 0.72 C ATOM 468 CG GLN A 30 0.520 -8.948 4.294 1.00 0.95 C ATOM 469 CD GLN A 30 0.003 -9.330 2.911 1.00 2.21 C ATOM 470 OE1 GLN A 30 0.563 -8.943 1.894 1.00 3.61 O ATOM 471 NE2 GLN A 30 -1.070 -10.109 2.841 1.00 2.53 N ATOM 0 H GLN A 30 0.998 -5.082 5.184 1.00 0.44 H new ATOM 0 HA GLN A 30 0.752 -7.659 6.531 1.00 0.49 H new ATOM 0 HB2 GLN A 30 -0.115 -6.889 4.158 1.00 0.72 H new ATOM 0 HB3 GLN A 30 1.544 -7.157 3.659 1.00 0.72 H new ATOM 0 HG2 GLN A 30 1.435 -9.501 4.507 1.00 0.95 H new ATOM 0 HG3 GLN A 30 -0.210 -9.238 5.049 1.00 0.95 H new ATOM 0 HE21 GLN A 30 -1.528 -10.425 3.696 1.00 2.53 H new ATOM 0 HE22 GLN A 30 -1.437 -10.392 1.932 1.00 2.53 H new ATOM 480 N ALA A 31 3.555 -6.313 6.278 1.00 0.23 N ATOM 481 CA ALA A 31 4.939 -6.446 6.668 1.00 0.44 C ATOM 482 C ALA A 31 4.991 -6.583 8.176 1.00 0.45 C ATOM 483 O ALA A 31 5.605 -7.506 8.686 1.00 0.53 O ATOM 484 CB ALA A 31 5.750 -5.230 6.218 1.00 0.62 C ATOM 0 H ALA A 31 3.233 -5.345 6.261 1.00 0.23 H new ATOM 0 HA ALA A 31 5.374 -7.325 6.192 1.00 0.44 H new ATOM 0 HB1 ALA A 31 6.789 -5.353 6.523 1.00 0.62 H new ATOM 0 HB2 ALA A 31 5.698 -5.139 5.133 1.00 0.62 H new ATOM 0 HB3 ALA A 31 5.341 -4.330 6.677 1.00 0.62 H new ATOM 490 N HIS A 32 4.364 -5.657 8.900 1.00 0.51 N ATOM 491 CA HIS A 32 4.486 -5.534 10.333 1.00 0.69 C ATOM 492 C HIS A 32 3.550 -6.517 10.995 1.00 0.60 C ATOM 493 O HIS A 32 3.951 -7.166 11.946 1.00 0.63 O ATOM 494 CB HIS A 32 4.158 -4.109 10.797 1.00 0.94 C ATOM 495 CG HIS A 32 5.085 -3.618 11.885 1.00 1.30 C ATOM 496 ND1 HIS A 32 5.435 -2.306 12.115 1.00 1.36 N ATOM 497 CD2 HIS A 32 5.750 -4.390 12.804 1.00 1.85 C ATOM 498 CE1 HIS A 32 6.299 -2.293 13.146 1.00 1.68 C ATOM 499 NE2 HIS A 32 6.519 -3.538 13.599 1.00 2.01 N ATOM 0 H HIS A 32 3.745 -4.960 8.487 1.00 0.51 H new ATOM 0 HA HIS A 32 5.516 -5.750 10.616 1.00 0.69 H new ATOM 0 HB2 HIS A 32 4.216 -3.432 9.945 1.00 0.94 H new ATOM 0 HB3 HIS A 32 3.131 -4.078 11.160 1.00 0.94 H new ATOM 0 HD2 HIS A 32 5.689 -5.464 12.896 1.00 1.85 H new ATOM 0 HE1 HIS A 32 6.754 -1.402 13.554 1.00 1.68 H new ATOM 0 HE2 HIS A 32 7.128 -3.808 14.372 1.00 2.01 H new ATOM 507 N SER A 33 2.316 -6.629 10.503 1.00 0.54 N ATOM 508 CA SER A 33 1.374 -7.623 11.010 1.00 0.57 C ATOM 509 C SER A 33 1.962 -9.007 10.776 1.00 0.42 C ATOM 510 O SER A 33 2.101 -9.802 11.704 1.00 0.46 O ATOM 511 CB SER A 33 -0.006 -7.493 10.352 1.00 0.67 C ATOM 512 OG SER A 33 -0.954 -8.317 10.996 1.00 0.85 O ATOM 0 H SER A 33 1.947 -6.043 9.754 1.00 0.54 H new ATOM 0 HA SER A 33 1.222 -7.458 12.077 1.00 0.57 H new ATOM 0 HB2 SER A 33 -0.335 -6.455 10.392 1.00 0.67 H new ATOM 0 HB3 SER A 33 0.062 -7.766 9.299 1.00 0.67 H new ATOM 0 HG SER A 33 -1.826 -8.215 10.560 1.00 0.85 H new ATOM 518 N ASN A 34 2.366 -9.268 9.532 1.00 0.29 N ATOM 519 CA ASN A 34 2.925 -10.566 9.182 1.00 0.25 C ATOM 520 C ASN A 34 4.174 -10.851 9.999 1.00 0.29 C ATOM 521 O ASN A 34 4.334 -11.949 10.495 1.00 0.36 O ATOM 522 CB ASN A 34 3.222 -10.651 7.689 1.00 0.40 C ATOM 523 CG ASN A 34 3.603 -12.058 7.255 1.00 0.83 C ATOM 524 OD1 ASN A 34 3.183 -13.040 7.848 1.00 1.23 O ATOM 525 ND2 ASN A 34 4.384 -12.174 6.190 1.00 1.47 N ATOM 0 H ASN A 34 2.316 -8.603 8.760 1.00 0.29 H new ATOM 0 HA ASN A 34 2.182 -11.327 9.418 1.00 0.25 H new ATOM 0 HB2 ASN A 34 2.347 -10.325 7.128 1.00 0.40 H new ATOM 0 HB3 ASN A 34 4.033 -9.965 7.443 1.00 0.40 H new ATOM 0 HD21 ASN A 34 4.647 -13.099 5.849 1.00 1.47 H new ATOM 0 HD22 ASN A 34 4.722 -11.339 5.712 1.00 1.47 H new ATOM 532 N ARG A 35 5.051 -9.865 10.178 1.00 0.39 N ATOM 533 CA ARG A 35 6.253 -9.946 10.985 1.00 0.64 C ATOM 534 C ARG A 35 5.910 -10.066 12.453 1.00 0.72 C ATOM 535 O ARG A 35 6.718 -10.584 13.194 1.00 0.91 O ATOM 536 CB ARG A 35 7.157 -8.732 10.744 1.00 0.79 C ATOM 537 CG ARG A 35 8.370 -8.670 11.678 1.00 2.19 C ATOM 538 CD ARG A 35 9.356 -7.634 11.137 1.00 2.20 C ATOM 539 NE ARG A 35 10.251 -7.131 12.188 1.00 3.11 N ATOM 540 CZ ARG A 35 11.184 -6.189 11.998 1.00 3.45 C ATOM 541 NH1 ARG A 35 11.432 -5.738 10.768 1.00 3.24 N ATOM 542 NH2 ARG A 35 11.860 -5.697 13.037 1.00 4.63 N ATOM 0 H ARG A 35 4.932 -8.950 9.743 1.00 0.39 H new ATOM 0 HA ARG A 35 6.796 -10.842 10.685 1.00 0.64 H new ATOM 0 HB2 ARG A 35 7.506 -8.749 9.711 1.00 0.79 H new ATOM 0 HB3 ARG A 35 6.569 -7.823 10.867 1.00 0.79 H new ATOM 0 HG2 ARG A 35 8.056 -8.402 12.687 1.00 2.19 H new ATOM 0 HG3 ARG A 35 8.847 -9.648 11.742 1.00 2.19 H new ATOM 0 HD2 ARG A 35 9.948 -8.079 10.338 1.00 2.20 H new ATOM 0 HD3 ARG A 35 8.805 -6.801 10.700 1.00 2.20 H new ATOM 0 HE ARG A 35 10.156 -7.525 13.124 1.00 3.11 H new ATOM 0 HH11 ARG A 35 10.912 -6.110 9.974 1.00 3.24 H new ATOM 0 HH12 ARG A 35 12.142 -5.021 10.621 1.00 3.24 H new ATOM 0 HH21 ARG A 35 11.667 -6.038 13.979 1.00 4.63 H new ATOM 0 HH22 ARG A 35 12.570 -4.980 12.890 1.00 4.63 H new ATOM 556 N LYS A 36 4.767 -9.587 12.923 1.00 0.71 N ATOM 557 CA LYS A 36 4.414 -9.754 14.324 1.00 0.91 C ATOM 558 C LYS A 36 4.113 -11.225 14.577 1.00 0.63 C ATOM 559 O LYS A 36 4.578 -11.816 15.543 1.00 0.67 O ATOM 560 CB LYS A 36 3.274 -8.827 14.735 1.00 1.21 C ATOM 561 CG LYS A 36 3.457 -8.318 16.170 1.00 1.61 C ATOM 562 CD LYS A 36 2.489 -7.161 16.450 1.00 2.31 C ATOM 563 CE LYS A 36 2.694 -6.565 17.849 1.00 2.49 C ATOM 564 NZ LYS A 36 4.041 -5.973 18.021 1.00 2.33 N ATOM 0 H LYS A 36 4.077 -9.086 12.363 1.00 0.71 H new ATOM 0 HA LYS A 36 5.254 -9.463 14.955 1.00 0.91 H new ATOM 0 HB2 LYS A 36 3.227 -7.980 14.050 1.00 1.21 H new ATOM 0 HB3 LYS A 36 2.325 -9.357 14.653 1.00 1.21 H new ATOM 0 HG2 LYS A 36 3.280 -9.129 16.876 1.00 1.61 H new ATOM 0 HG3 LYS A 36 4.485 -7.986 16.317 1.00 1.61 H new ATOM 0 HD2 LYS A 36 2.629 -6.382 15.700 1.00 2.31 H new ATOM 0 HD3 LYS A 36 1.463 -7.516 16.354 1.00 2.31 H new ATOM 0 HE2 LYS A 36 1.939 -5.800 18.029 1.00 2.49 H new ATOM 0 HE3 LYS A 36 2.544 -7.343 18.598 1.00 2.49 H new ATOM 0 HZ1 LYS A 36 4.069 -5.424 18.904 1.00 2.33 H new ATOM 0 HZ2 LYS A 36 4.751 -6.732 18.062 1.00 2.33 H new ATOM 0 HZ3 LYS A 36 4.250 -5.347 17.217 1.00 2.33 H new ATOM 578 N LEU A 37 3.330 -11.819 13.680 1.00 0.43 N ATOM 579 CA LEU A 37 2.942 -13.216 13.775 1.00 0.41 C ATOM 580 C LEU A 37 4.121 -14.135 13.476 1.00 0.29 C ATOM 581 O LEU A 37 4.307 -15.145 14.138 1.00 0.39 O ATOM 582 CB LEU A 37 1.774 -13.479 12.812 1.00 0.70 C ATOM 583 CG LEU A 37 0.493 -12.743 13.241 1.00 1.29 C ATOM 584 CD1 LEU A 37 -0.486 -12.657 12.070 1.00 2.29 C ATOM 585 CD2 LEU A 37 -0.186 -13.460 14.411 1.00 2.09 C ATOM 0 H LEU A 37 2.947 -11.339 12.865 1.00 0.43 H new ATOM 0 HA LEU A 37 2.620 -13.431 14.794 1.00 0.41 H new ATOM 0 HB2 LEU A 37 2.055 -13.162 11.808 1.00 0.70 H new ATOM 0 HB3 LEU A 37 1.578 -14.550 12.765 1.00 0.70 H new ATOM 0 HG LEU A 37 0.776 -11.739 13.557 1.00 1.29 H new ATOM 0 HD11 LEU A 37 -1.388 -12.134 12.388 1.00 2.29 H new ATOM 0 HD12 LEU A 37 -0.022 -12.113 11.247 1.00 2.29 H new ATOM 0 HD13 LEU A 37 -0.747 -13.662 11.739 1.00 2.29 H new ATOM 0 HD21 LEU A 37 -1.089 -12.919 14.695 1.00 2.09 H new ATOM 0 HD22 LEU A 37 -0.450 -14.475 14.112 1.00 2.09 H new ATOM 0 HD23 LEU A 37 0.496 -13.497 15.260 1.00 2.09 H new ATOM 597 N MET A 38 4.923 -13.799 12.476 1.00 0.37 N ATOM 598 CA MET A 38 6.042 -14.591 11.990 1.00 0.64 C ATOM 599 C MET A 38 7.197 -14.486 12.957 1.00 0.73 C ATOM 600 O MET A 38 7.903 -15.463 13.181 1.00 0.93 O ATOM 601 CB MET A 38 6.443 -14.086 10.606 1.00 0.76 C ATOM 602 CG MET A 38 7.751 -14.687 10.083 1.00 1.35 C ATOM 603 SD MET A 38 9.217 -13.700 10.505 1.00 3.05 S ATOM 604 CE MET A 38 10.382 -15.029 10.894 1.00 3.69 C ATOM 0 H MET A 38 4.806 -12.928 11.959 1.00 0.37 H new ATOM 0 HA MET A 38 5.755 -15.640 11.914 1.00 0.64 H new ATOM 0 HB2 MET A 38 5.643 -14.312 9.901 1.00 0.76 H new ATOM 0 HB3 MET A 38 6.541 -13.001 10.640 1.00 0.76 H new ATOM 0 HG2 MET A 38 7.869 -15.691 10.489 1.00 1.35 H new ATOM 0 HG3 MET A 38 7.689 -14.787 8.999 1.00 1.35 H new ATOM 0 HE1 MET A 38 11.362 -14.603 11.107 1.00 3.69 H new ATOM 0 HE2 MET A 38 10.028 -15.579 11.766 1.00 3.69 H new ATOM 0 HE3 MET A 38 10.458 -15.707 10.044 1.00 3.69 H new ATOM 614 N GLU A 39 7.380 -13.308 13.552 1.00 0.67 N ATOM 615 CA GLU A 39 8.401 -13.174 14.589 1.00 0.82 C ATOM 616 C GLU A 39 8.127 -14.170 15.719 1.00 0.65 C ATOM 617 O GLU A 39 9.065 -14.673 16.336 1.00 0.75 O ATOM 618 CB GLU A 39 8.483 -11.722 15.068 1.00 1.00 C ATOM 619 CG GLU A 39 9.478 -11.450 16.204 1.00 1.29 C ATOM 620 CD GLU A 39 8.762 -11.018 17.486 1.00 2.69 C ATOM 621 OE1 GLU A 39 7.970 -11.830 18.013 1.00 3.79 O ATOM 622 OE2 GLU A 39 8.993 -9.861 17.905 1.00 3.56 O ATOM 0 H GLU A 39 6.854 -12.459 13.343 1.00 0.67 H new ATOM 0 HA GLU A 39 9.382 -13.419 14.183 1.00 0.82 H new ATOM 0 HB2 GLU A 39 8.749 -11.093 14.218 1.00 1.00 H new ATOM 0 HB3 GLU A 39 7.491 -11.411 15.396 1.00 1.00 H new ATOM 0 HG2 GLU A 39 10.064 -12.348 16.398 1.00 1.29 H new ATOM 0 HG3 GLU A 39 10.178 -10.673 15.898 1.00 1.29 H new ATOM 629 N ILE A 40 6.854 -14.513 15.945 1.00 0.46 N ATOM 630 CA ILE A 40 6.501 -15.418 17.030 1.00 0.48 C ATOM 631 C ILE A 40 6.566 -16.870 16.560 1.00 0.46 C ATOM 632 O ILE A 40 7.096 -17.737 17.253 1.00 0.57 O ATOM 633 CB ILE A 40 5.154 -15.008 17.658 1.00 0.57 C ATOM 634 CG1 ILE A 40 5.331 -14.815 19.175 1.00 0.75 C ATOM 635 CG2 ILE A 40 3.961 -15.939 17.392 1.00 0.52 C ATOM 636 CD1 ILE A 40 5.841 -16.067 19.903 1.00 0.81 C ATOM 0 H ILE A 40 6.063 -14.179 15.395 1.00 0.46 H new ATOM 0 HA ILE A 40 7.234 -15.339 17.833 1.00 0.48 H new ATOM 0 HB ILE A 40 4.890 -14.078 17.154 1.00 0.57 H new ATOM 0 HG12 ILE A 40 6.028 -13.996 19.349 1.00 0.75 H new ATOM 0 HG13 ILE A 40 4.376 -14.518 19.608 1.00 0.75 H new ATOM 0 HG21 ILE A 40 3.073 -15.543 17.886 1.00 0.52 H new ATOM 0 HG22 ILE A 40 3.781 -16.003 16.319 1.00 0.52 H new ATOM 0 HG23 ILE A 40 4.181 -16.933 17.783 1.00 0.52 H new ATOM 0 HD11 ILE A 40 5.941 -15.854 20.967 1.00 0.81 H new ATOM 0 HD12 ILE A 40 5.133 -16.884 19.761 1.00 0.81 H new ATOM 0 HD13 ILE A 40 6.812 -16.353 19.498 1.00 0.81 H new ATOM 648 N ILE A 41 6.013 -17.147 15.380 1.00 0.45 N ATOM 649 CA ILE A 41 6.070 -18.448 14.724 1.00 0.62 C ATOM 650 C ILE A 41 7.440 -18.545 14.041 1.00 0.80 C ATOM 651 O ILE A 41 7.557 -18.547 12.819 1.00 1.27 O ATOM 652 CB ILE A 41 4.874 -18.619 13.760 1.00 0.78 C ATOM 653 CG1 ILE A 41 3.531 -18.559 14.518 1.00 1.97 C ATOM 654 CG2 ILE A 41 4.894 -19.974 13.026 1.00 1.44 C ATOM 655 CD1 ILE A 41 2.403 -17.993 13.648 1.00 3.15 C ATOM 0 H ILE A 41 5.499 -16.451 14.840 1.00 0.45 H new ATOM 0 HA ILE A 41 5.978 -19.271 15.433 1.00 0.62 H new ATOM 0 HB ILE A 41 4.967 -17.802 13.045 1.00 0.78 H new ATOM 0 HG12 ILE A 41 3.261 -19.560 14.856 1.00 1.97 H new ATOM 0 HG13 ILE A 41 3.645 -17.942 15.409 1.00 1.97 H new ATOM 0 HG21 ILE A 41 4.032 -20.041 12.362 1.00 1.44 H new ATOM 0 HG22 ILE A 41 5.810 -20.057 12.441 1.00 1.44 H new ATOM 0 HG23 ILE A 41 4.854 -20.783 13.755 1.00 1.44 H new ATOM 0 HD11 ILE A 41 1.477 -17.969 14.223 1.00 3.15 H new ATOM 0 HD12 ILE A 41 2.660 -16.982 13.332 1.00 3.15 H new ATOM 0 HD13 ILE A 41 2.269 -18.625 12.770 1.00 3.15 H new