USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 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 HE2:sc= 0.119 K(o=0.12,f=-1.1) USER MOD Single : A 21 MET CE :methyl 169:sc= -2.54 (180deg=-3.11) USER MOD Single : A 26 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.4!) USER MOD Single : A 29 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.47) USER MOD Single : A 30 GLN : amide:sc=-0.00279 X(o=-0.0028,f=-0.19) USER MOD Single : A 32 HIS : no HD1:sc= -0.383 X(o=-0.38,f=-0.22) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00406 X(o=-0.0041,f=-0.0041) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.669 10.494 -12.603 1.00 0.49 N ATOM 187 CA HIS A 13 -0.724 11.024 -11.633 1.00 0.41 C ATOM 188 C HIS A 13 -1.116 10.626 -10.209 1.00 0.30 C ATOM 189 O HIS A 13 -0.255 10.309 -9.391 1.00 0.43 O ATOM 190 CB HIS A 13 -0.625 12.546 -11.786 1.00 0.41 C ATOM 191 CG HIS A 13 0.644 13.110 -11.199 1.00 0.91 C ATOM 192 ND1 HIS A 13 1.167 12.825 -9.956 1.00 2.56 N ATOM 193 CD2 HIS A 13 1.509 13.963 -11.830 1.00 1.70 C ATOM 194 CE1 HIS A 13 2.319 13.511 -9.840 1.00 2.51 C ATOM 195 NE2 HIS A 13 2.570 14.215 -10.955 1.00 1.73 N ATOM 0 HA HIS A 13 0.259 10.594 -11.825 1.00 0.41 H new ATOM 0 HB2 HIS A 13 -0.677 12.805 -12.844 1.00 0.41 H new ATOM 0 HB3 HIS A 13 -1.483 13.012 -11.301 1.00 0.41 H new ATOM 0 HD1 HIS A 13 0.757 12.209 -9.254 1.00 2.56 H new ATOM 0 HD2 HIS A 13 1.393 14.368 -12.824 1.00 1.70 H new ATOM 0 HE1 HIS A 13 2.956 13.497 -8.968 1.00 2.51 H new ATOM 203 N LEU A 14 -2.412 10.651 -9.891 1.00 0.33 N ATOM 204 CA LEU A 14 -2.924 10.360 -8.556 1.00 0.37 C ATOM 205 C LEU A 14 -2.904 8.863 -8.257 1.00 0.36 C ATOM 206 O LEU A 14 -3.178 8.467 -7.129 1.00 0.41 O ATOM 207 CB LEU A 14 -4.352 10.896 -8.377 1.00 0.68 C ATOM 208 CG LEU A 14 -4.504 12.396 -8.674 1.00 1.66 C ATOM 209 CD1 LEU A 14 -5.989 12.766 -8.680 1.00 2.75 C ATOM 210 CD2 LEU A 14 -3.769 13.247 -7.637 1.00 2.51 C ATOM 0 H LEU A 14 -3.143 10.877 -10.565 1.00 0.33 H new ATOM 0 HA LEU A 14 -2.263 10.865 -7.852 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -5.022 10.338 -9.031 1.00 0.68 H new ATOM 0 HB3 LEU A 14 -4.674 10.705 -7.353 1.00 0.68 H new ATOM 0 HG LEU A 14 -4.064 12.597 -9.651 1.00 1.66 H new ATOM 0 HD11 LEU A 14 -6.098 13.830 -8.891 1.00 2.75 H new ATOM 0 HD12 LEU A 14 -6.505 12.189 -9.448 1.00 2.75 H new ATOM 0 HD13 LEU A 14 -6.424 12.543 -7.706 1.00 2.75 H new ATOM 0 HD21 LEU A 14 -3.897 14.303 -7.876 1.00 2.51 H new ATOM 0 HD22 LEU A 14 -4.178 13.047 -6.647 1.00 2.51 H new ATOM 0 HD23 LEU A 14 -2.708 12.998 -7.648 1.00 2.51 H new ATOM 235 N ARG A 16 -0.174 7.470 -8.079 1.00 0.38 N ATOM 236 CA ARG A 16 0.894 7.476 -7.087 1.00 0.46 C ATOM 237 C ARG A 16 0.388 7.840 -5.687 1.00 0.42 C ATOM 238 O ARG A 16 1.182 8.063 -4.785 1.00 0.78 O ATOM 239 CB ARG A 16 2.070 8.356 -7.534 1.00 0.65 C ATOM 240 CG ARG A 16 3.054 7.552 -8.387 1.00 0.87 C ATOM 241 CD ARG A 16 2.440 7.046 -9.692 1.00 0.93 C ATOM 242 NE ARG A 16 3.437 6.296 -10.464 1.00 1.10 N ATOM 243 CZ ARG A 16 3.457 6.178 -11.797 1.00 1.62 C ATOM 244 NH1 ARG A 16 2.474 6.694 -12.542 1.00 2.46 N ATOM 245 NH2 ARG A 16 4.470 5.539 -12.385 1.00 1.80 N ATOM 0 HA ARG A 16 1.270 6.455 -7.013 1.00 0.46 H new ATOM 0 HB2 ARG A 16 1.698 9.207 -8.104 1.00 0.65 H new ATOM 0 HB3 ARG A 16 2.583 8.758 -6.660 1.00 0.65 H new ATOM 0 HG2 ARG A 16 3.919 8.174 -8.616 1.00 0.87 H new ATOM 0 HG3 ARG A 16 3.417 6.702 -7.809 1.00 0.87 H new ATOM 0 HD2 ARG A 16 1.582 6.409 -9.476 1.00 0.93 H new ATOM 0 HD3 ARG A 16 2.072 7.887 -10.279 1.00 0.93 H new ATOM 0 HE ARG A 16 4.176 5.826 -9.942 1.00 1.10 H new ATOM 0 HH11 ARG A 16 1.699 7.184 -12.095 1.00 2.46 H new ATOM 0 HH12 ARG A 16 2.499 6.598 -13.557 1.00 2.46 H new ATOM 0 HH21 ARG A 16 5.222 5.145 -11.819 1.00 1.80 H new ATOM 0 HH22 ARG A 16 4.493 5.445 -13.400 1.00 1.80 H new ATOM 259 N GLU A 17 -0.925 7.837 -5.487 1.00 0.26 N ATOM 260 CA GLU A 17 -1.616 7.937 -4.221 1.00 0.44 C ATOM 261 C GLU A 17 -2.410 6.635 -4.068 1.00 0.49 C ATOM 262 O GLU A 17 -2.102 5.739 -3.289 1.00 0.56 O ATOM 263 CB GLU A 17 -2.480 9.206 -4.239 1.00 0.67 C ATOM 264 CG GLU A 17 -2.183 10.181 -3.098 1.00 0.87 C ATOM 265 CD GLU A 17 -2.750 9.683 -1.773 1.00 2.71 C ATOM 266 OE1 GLU A 17 -2.294 8.606 -1.339 1.00 4.21 O ATOM 267 OE2 GLU A 17 -3.636 10.375 -1.227 1.00 3.38 O ATOM 0 H GLU A 17 -1.576 7.758 -6.268 1.00 0.26 H new ATOM 0 HA GLU A 17 -0.956 8.038 -3.359 1.00 0.44 H new ATOM 0 HB2 GLU A 17 -2.332 9.720 -5.189 1.00 0.67 H new ATOM 0 HB3 GLU A 17 -3.530 8.918 -4.192 1.00 0.67 H new ATOM 0 HG2 GLU A 17 -1.105 10.316 -3.005 1.00 0.87 H new ATOM 0 HG3 GLU A 17 -2.608 11.157 -3.333 1.00 0.87 H new ATOM 274 N VAL A 18 -3.385 6.431 -4.935 1.00 0.56 N ATOM 275 CA VAL A 18 -4.381 5.391 -4.683 1.00 0.75 C ATOM 276 C VAL A 18 -3.852 3.993 -5.012 1.00 0.74 C ATOM 277 O VAL A 18 -4.498 3.002 -4.682 1.00 0.88 O ATOM 278 CB VAL A 18 -5.694 5.715 -5.431 1.00 0.91 C ATOM 279 CG1 VAL A 18 -6.117 4.732 -6.538 1.00 0.99 C ATOM 280 CG2 VAL A 18 -6.839 5.760 -4.424 1.00 1.04 C ATOM 0 H VAL A 18 -3.513 6.954 -5.801 1.00 0.56 H new ATOM 0 HA VAL A 18 -4.598 5.382 -3.615 1.00 0.75 H new ATOM 0 HB VAL A 18 -5.490 6.665 -5.925 1.00 0.91 H new ATOM 0 HG11 VAL A 18 -7.052 5.069 -6.986 1.00 0.99 H new ATOM 0 HG12 VAL A 18 -5.342 4.691 -7.303 1.00 0.99 H new ATOM 0 HG13 VAL A 18 -6.257 3.740 -6.109 1.00 0.99 H new ATOM 0 HG21 VAL A 18 -7.770 5.988 -4.942 1.00 1.04 H new ATOM 0 HG22 VAL A 18 -6.926 4.793 -3.929 1.00 1.04 H new ATOM 0 HG23 VAL A 18 -6.639 6.531 -3.680 1.00 1.04 H new ATOM 290 N LEU A 19 -2.672 3.895 -5.625 1.00 0.61 N ATOM 291 CA LEU A 19 -2.000 2.646 -5.904 1.00 0.64 C ATOM 292 C LEU A 19 -0.677 2.590 -5.167 1.00 0.47 C ATOM 293 O LEU A 19 -0.360 1.559 -4.601 1.00 0.51 O ATOM 294 CB LEU A 19 -1.843 2.471 -7.414 1.00 0.80 C ATOM 295 CG LEU A 19 -1.579 1.010 -7.809 1.00 1.00 C ATOM 296 CD1 LEU A 19 -2.181 0.744 -9.190 1.00 1.32 C ATOM 297 CD2 LEU A 19 -0.084 0.679 -7.868 1.00 1.05 C ATOM 0 H LEU A 19 -2.151 4.711 -5.946 1.00 0.61 H new ATOM 0 HA LEU A 19 -2.599 1.810 -5.542 1.00 0.64 H new ATOM 0 HB2 LEU A 19 -2.746 2.822 -7.914 1.00 0.80 H new ATOM 0 HB3 LEU A 19 -1.021 3.094 -7.766 1.00 0.80 H new ATOM 0 HG LEU A 19 -2.038 0.383 -7.044 1.00 1.00 H new ATOM 0 HD11 LEU A 19 -1.996 -0.292 -9.474 1.00 1.32 H new ATOM 0 HD12 LEU A 19 -3.255 0.926 -9.160 1.00 1.32 H new ATOM 0 HD13 LEU A 19 -1.721 1.409 -9.921 1.00 1.32 H new ATOM 0 HD21 LEU A 19 0.047 -0.365 -8.152 1.00 1.05 H new ATOM 0 HD22 LEU A 19 0.401 1.319 -8.605 1.00 1.05 H new ATOM 0 HD23 LEU A 19 0.365 0.848 -6.889 1.00 1.05 H new ATOM 309 N GLU A 20 0.114 3.656 -5.155 1.00 0.34 N ATOM 310 CA GLU A 20 1.395 3.620 -4.467 1.00 0.34 C ATOM 311 C GLU A 20 1.200 3.718 -2.963 1.00 0.25 C ATOM 312 O GLU A 20 1.791 2.941 -2.224 1.00 0.34 O ATOM 313 CB GLU A 20 2.315 4.724 -4.982 1.00 0.39 C ATOM 314 CG GLU A 20 3.801 4.357 -4.877 1.00 0.63 C ATOM 315 CD GLU A 20 4.607 5.089 -5.957 1.00 1.98 C ATOM 316 OE1 GLU A 20 4.584 4.610 -7.117 1.00 2.96 O ATOM 317 OE2 GLU A 20 5.199 6.140 -5.633 1.00 3.10 O ATOM 0 H GLU A 20 -0.106 4.543 -5.607 1.00 0.34 H new ATOM 0 HA GLU A 20 1.873 2.664 -4.678 1.00 0.34 H new ATOM 0 HB2 GLU A 20 2.071 4.938 -6.023 1.00 0.39 H new ATOM 0 HB3 GLU A 20 2.130 5.638 -4.417 1.00 0.39 H new ATOM 0 HG2 GLU A 20 4.179 4.621 -3.889 1.00 0.63 H new ATOM 0 HG3 GLU A 20 3.925 3.280 -4.988 1.00 0.63 H new ATOM 324 N MET A 21 0.362 4.646 -2.500 1.00 0.20 N ATOM 325 CA MET A 21 0.084 4.783 -1.085 1.00 0.28 C ATOM 326 C MET A 21 -0.716 3.577 -0.640 1.00 0.31 C ATOM 327 O MET A 21 -0.381 2.971 0.365 1.00 0.31 O ATOM 328 CB MET A 21 -0.697 6.061 -0.758 1.00 0.46 C ATOM 329 CG MET A 21 0.029 6.921 0.277 1.00 0.62 C ATOM 330 SD MET A 21 1.637 7.551 -0.283 1.00 2.27 S ATOM 331 CE MET A 21 1.144 8.176 -1.913 1.00 2.69 C ATOM 0 H MET A 21 -0.133 5.312 -3.093 1.00 0.20 H new ATOM 0 HA MET A 21 1.035 4.848 -0.557 1.00 0.28 H new ATOM 0 HB2 MET A 21 -0.847 6.639 -1.670 1.00 0.46 H new ATOM 0 HB3 MET A 21 -1.685 5.797 -0.382 1.00 0.46 H new ATOM 0 HG2 MET A 21 -0.607 7.765 0.544 1.00 0.62 H new ATOM 0 HG3 MET A 21 0.176 6.334 1.183 1.00 0.62 H new ATOM 0 HE1 MET A 21 1.952 8.775 -2.332 1.00 2.69 H new ATOM 0 HE2 MET A 21 0.933 7.337 -2.576 1.00 2.69 H new ATOM 0 HE3 MET A 21 0.250 8.792 -1.811 1.00 2.69 H new ATOM 341 N ALA A 22 -1.770 3.213 -1.378 1.00 0.40 N ATOM 342 CA ALA A 22 -2.567 2.055 -0.995 1.00 0.53 C ATOM 343 C ALA A 22 -1.697 0.801 -0.930 1.00 0.46 C ATOM 344 O ALA A 22 -1.757 0.042 0.034 1.00 0.46 O ATOM 345 CB ALA A 22 -3.726 1.854 -1.971 1.00 0.71 C ATOM 0 H ALA A 22 -2.082 3.693 -2.222 1.00 0.40 H new ATOM 0 HA ALA A 22 -2.981 2.237 -0.003 1.00 0.53 H new ATOM 0 HB1 ALA A 22 -4.310 0.985 -1.669 1.00 0.71 H new ATOM 0 HB2 ALA A 22 -4.363 2.738 -1.966 1.00 0.71 H new ATOM 0 HB3 ALA A 22 -3.333 1.695 -2.975 1.00 0.71 H new ATOM 351 N ARG A 23 -0.887 0.558 -1.963 1.00 0.45 N ATOM 352 CA ARG A 23 -0.071 -0.645 -2.019 1.00 0.52 C ATOM 353 C ARG A 23 1.023 -0.607 -0.967 1.00 0.45 C ATOM 354 O ARG A 23 1.410 -1.656 -0.476 1.00 0.58 O ATOM 355 CB ARG A 23 0.514 -0.861 -3.417 1.00 0.59 C ATOM 356 CG ARG A 23 1.117 -2.259 -3.556 1.00 1.46 C ATOM 357 CD ARG A 23 1.625 -2.463 -4.987 1.00 1.80 C ATOM 358 NE ARG A 23 1.626 -3.885 -5.362 1.00 2.04 N ATOM 359 CZ ARG A 23 2.550 -4.796 -5.033 1.00 3.09 C ATOM 360 NH1 ARG A 23 3.621 -4.444 -4.320 1.00 4.28 N ATOM 361 NH2 ARG A 23 2.398 -6.061 -5.425 1.00 3.79 N ATOM 0 H ARG A 23 -0.783 1.178 -2.766 1.00 0.45 H new ATOM 0 HA ARG A 23 -0.718 -1.495 -1.802 1.00 0.52 H new ATOM 0 HB2 ARG A 23 -0.266 -0.723 -4.166 1.00 0.59 H new ATOM 0 HB3 ARG A 23 1.280 -0.111 -3.613 1.00 0.59 H new ATOM 0 HG2 ARG A 23 1.936 -2.384 -2.848 1.00 1.46 H new ATOM 0 HG3 ARG A 23 0.369 -3.014 -3.314 1.00 1.46 H new ATOM 0 HD2 ARG A 23 0.997 -1.903 -5.680 1.00 1.80 H new ATOM 0 HD3 ARG A 23 2.634 -2.062 -5.076 1.00 1.80 H new ATOM 0 HE ARG A 23 0.844 -4.210 -5.930 1.00 2.04 H new ATOM 0 HH11 ARG A 23 3.740 -3.476 -4.022 1.00 4.28 H new ATOM 0 HH12 ARG A 23 4.321 -5.143 -4.073 1.00 4.28 H new ATOM 0 HH21 ARG A 23 1.581 -6.330 -5.973 1.00 3.79 H new ATOM 0 HH22 ARG A 23 3.099 -6.759 -5.177 1.00 3.79 H new ATOM 375 N ALA A 24 1.552 0.565 -0.631 1.00 0.31 N ATOM 376 CA ALA A 24 2.567 0.705 0.391 1.00 0.31 C ATOM 377 C ALA A 24 1.983 0.363 1.750 1.00 0.21 C ATOM 378 O ALA A 24 2.533 -0.470 2.450 1.00 0.21 O ATOM 379 CB ALA A 24 3.132 2.122 0.406 1.00 0.40 C ATOM 0 H ALA A 24 1.282 1.447 -1.067 1.00 0.31 H new ATOM 0 HA ALA A 24 3.380 0.015 0.165 1.00 0.31 H new ATOM 0 HB1 ALA A 24 3.893 2.202 1.182 1.00 0.40 H new ATOM 0 HB2 ALA A 24 3.577 2.346 -0.563 1.00 0.40 H new ATOM 0 HB3 ALA A 24 2.330 2.831 0.610 1.00 0.40 H new ATOM 385 N GLU A 25 0.876 0.999 2.127 1.00 0.22 N ATOM 386 CA GLU A 25 0.188 0.796 3.392 1.00 0.31 C ATOM 387 C GLU A 25 -0.286 -0.649 3.507 1.00 0.33 C ATOM 388 O GLU A 25 -0.302 -1.209 4.592 1.00 0.42 O ATOM 389 CB GLU A 25 -0.967 1.793 3.515 1.00 0.42 C ATOM 390 CG GLU A 25 -1.607 1.722 4.907 1.00 0.62 C ATOM 391 CD GLU A 25 -2.548 2.904 5.147 1.00 1.64 C ATOM 392 OE1 GLU A 25 -3.580 2.966 4.443 1.00 2.72 O ATOM 393 OE2 GLU A 25 -2.221 3.726 6.032 1.00 2.56 O ATOM 0 H GLU A 25 0.420 1.694 1.536 1.00 0.22 H new ATOM 0 HA GLU A 25 0.874 0.977 4.219 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.602 2.803 3.330 1.00 0.42 H new ATOM 0 HB3 GLU A 25 -1.718 1.581 2.754 1.00 0.42 H new ATOM 0 HG2 GLU A 25 -2.160 0.788 5.008 1.00 0.62 H new ATOM 0 HG3 GLU A 25 -0.827 1.715 5.668 1.00 0.62 H new ATOM 400 N GLN A 26 -0.626 -1.285 2.393 1.00 0.36 N ATOM 401 CA GLN A 26 -0.941 -2.695 2.350 1.00 0.47 C ATOM 402 C GLN A 26 0.317 -3.524 2.556 1.00 0.39 C ATOM 403 O GLN A 26 0.300 -4.478 3.331 1.00 0.43 O ATOM 404 CB GLN A 26 -1.685 -3.020 1.049 1.00 0.62 C ATOM 405 CG GLN A 26 -1.955 -4.517 0.812 1.00 0.81 C ATOM 406 CD GLN A 26 -0.935 -5.205 -0.101 1.00 2.43 C ATOM 407 OE1 GLN A 26 -0.269 -4.585 -0.922 1.00 3.87 O ATOM 408 NE2 GLN A 26 -0.824 -6.524 -0.012 1.00 3.09 N ATOM 0 H GLN A 26 -0.690 -0.824 1.485 1.00 0.36 H new ATOM 0 HA GLN A 26 -1.612 -2.957 3.168 1.00 0.47 H new ATOM 0 HB2 GLN A 26 -2.637 -2.490 1.050 1.00 0.62 H new ATOM 0 HB3 GLN A 26 -1.106 -2.633 0.210 1.00 0.62 H new ATOM 0 HG2 GLN A 26 -1.967 -5.029 1.774 1.00 0.81 H new ATOM 0 HG3 GLN A 26 -2.948 -4.631 0.378 1.00 0.81 H new ATOM 0 HE21 GLN A 26 -1.379 -7.038 0.672 1.00 3.09 H new ATOM 0 HE22 GLN A 26 -0.183 -7.025 -0.628 1.00 3.09 H new ATOM 417 N LEU A 27 1.427 -3.166 1.911 1.00 0.33 N ATOM 418 CA LEU A 27 2.658 -3.908 2.124 1.00 0.36 C ATOM 419 C LEU A 27 3.138 -3.692 3.551 1.00 0.24 C ATOM 420 O LEU A 27 3.810 -4.553 4.094 1.00 0.30 O ATOM 421 CB LEU A 27 3.765 -3.510 1.130 1.00 0.56 C ATOM 422 CG LEU A 27 4.261 -4.734 0.348 1.00 0.99 C ATOM 423 CD1 LEU A 27 3.292 -5.065 -0.792 1.00 1.07 C ATOM 424 CD2 LEU A 27 5.651 -4.471 -0.234 1.00 1.33 C ATOM 0 H LEU A 27 1.495 -2.388 1.255 1.00 0.33 H new ATOM 0 HA LEU A 27 2.441 -4.963 1.955 1.00 0.36 H new ATOM 0 HB2 LEU A 27 3.385 -2.760 0.437 1.00 0.56 H new ATOM 0 HB3 LEU A 27 4.597 -3.055 1.668 1.00 0.56 H new ATOM 0 HG LEU A 27 4.313 -5.577 1.036 1.00 0.99 H new ATOM 0 HD11 LEU A 27 3.656 -5.935 -1.338 1.00 1.07 H new ATOM 0 HD12 LEU A 27 2.306 -5.282 -0.380 1.00 1.07 H new ATOM 0 HD13 LEU A 27 3.223 -4.214 -1.470 1.00 1.07 H new ATOM 0 HD21 LEU A 27 5.987 -5.349 -0.785 1.00 1.33 H new ATOM 0 HD22 LEU A 27 5.608 -3.615 -0.907 1.00 1.33 H new ATOM 0 HD23 LEU A 27 6.350 -4.261 0.575 1.00 1.33 H new ATOM 436 N ALA A 28 2.832 -2.546 4.155 1.00 0.21 N ATOM 437 CA ALA A 28 3.439 -2.102 5.395 1.00 0.32 C ATOM 438 C ALA A 28 2.686 -2.740 6.544 1.00 0.32 C ATOM 439 O ALA A 28 3.271 -3.387 7.407 1.00 0.36 O ATOM 440 CB ALA A 28 3.395 -0.575 5.491 1.00 0.41 C ATOM 0 H ALA A 28 2.142 -1.892 3.785 1.00 0.21 H new ATOM 0 HA ALA A 28 4.486 -2.402 5.432 1.00 0.32 H new ATOM 0 HB1 ALA A 28 3.854 -0.256 6.427 1.00 0.41 H new ATOM 0 HB2 ALA A 28 3.941 -0.142 4.653 1.00 0.41 H new ATOM 0 HB3 ALA A 28 2.359 -0.238 5.462 1.00 0.41 H new ATOM 446 N GLN A 29 1.363 -2.608 6.514 1.00 0.34 N ATOM 447 CA GLN A 29 0.477 -3.274 7.441 1.00 0.44 C ATOM 448 C GLN A 29 0.739 -4.771 7.378 1.00 0.33 C ATOM 449 O GLN A 29 0.794 -5.427 8.411 1.00 0.36 O ATOM 450 CB GLN A 29 -0.981 -2.941 7.105 1.00 0.59 C ATOM 451 CG GLN A 29 -1.977 -3.536 8.112 1.00 0.73 C ATOM 452 CD GLN A 29 -1.737 -3.023 9.531 1.00 1.71 C ATOM 453 OE1 GLN A 29 -1.411 -1.863 9.739 1.00 2.86 O ATOM 454 NE2 GLN A 29 -1.879 -3.874 10.539 1.00 2.74 N ATOM 0 H GLN A 29 0.877 -2.025 5.832 1.00 0.34 H new ATOM 0 HA GLN A 29 0.664 -2.929 8.458 1.00 0.44 H new ATOM 0 HB2 GLN A 29 -1.104 -1.858 7.076 1.00 0.59 H new ATOM 0 HB3 GLN A 29 -1.213 -3.315 6.108 1.00 0.59 H new ATOM 0 HG2 GLN A 29 -2.993 -3.289 7.805 1.00 0.73 H new ATOM 0 HG3 GLN A 29 -1.896 -4.623 8.102 1.00 0.73 H new ATOM 0 HE21 GLN A 29 -2.151 -4.840 10.356 1.00 2.74 H new ATOM 0 HE22 GLN A 29 -1.716 -3.562 11.496 1.00 2.74 H new ATOM 463 N GLN A 30 0.919 -5.328 6.180 1.00 0.25 N ATOM 464 CA GLN A 30 1.040 -6.764 6.024 1.00 0.25 C ATOM 465 C GLN A 30 2.483 -7.223 6.179 1.00 0.25 C ATOM 466 O GLN A 30 2.727 -8.406 6.346 1.00 0.48 O ATOM 467 CB GLN A 30 0.399 -7.192 4.703 1.00 0.37 C ATOM 468 CG GLN A 30 0.031 -8.683 4.698 1.00 0.50 C ATOM 469 CD GLN A 30 -1.151 -8.972 3.773 1.00 1.56 C ATOM 470 OE1 GLN A 30 -2.199 -8.347 3.872 1.00 2.62 O ATOM 471 NE2 GLN A 30 -1.028 -9.930 2.865 1.00 2.49 N ATOM 0 H GLN A 30 0.983 -4.801 5.309 1.00 0.25 H new ATOM 0 HA GLN A 30 0.495 -7.265 6.824 1.00 0.25 H new ATOM 0 HB2 GLN A 30 -0.497 -6.597 4.525 1.00 0.37 H new ATOM 0 HB3 GLN A 30 1.087 -6.986 3.883 1.00 0.37 H new ATOM 0 HG2 GLN A 30 0.893 -9.269 4.380 1.00 0.50 H new ATOM 0 HG3 GLN A 30 -0.214 -9.000 5.711 1.00 0.50 H new ATOM 0 HE21 GLN A 30 -0.153 -10.448 2.786 1.00 2.49 H new ATOM 0 HE22 GLN A 30 -1.808 -10.149 2.246 1.00 2.49 H new ATOM 480 N ALA A 31 3.438 -6.302 6.194 1.00 0.18 N ATOM 481 CA ALA A 31 4.831 -6.573 6.489 1.00 0.28 C ATOM 482 C ALA A 31 4.994 -6.706 7.989 1.00 0.29 C ATOM 483 O ALA A 31 5.534 -7.692 8.463 1.00 0.34 O ATOM 484 CB ALA A 31 5.732 -5.442 5.986 1.00 0.38 C ATOM 0 H ALA A 31 3.255 -5.319 5.995 1.00 0.18 H new ATOM 0 HA ALA A 31 5.122 -7.495 5.985 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.771 -5.673 6.221 1.00 0.38 H new ATOM 0 HB2 ALA A 31 5.618 -5.339 4.907 1.00 0.38 H new ATOM 0 HB3 ALA A 31 5.449 -4.508 6.471 1.00 0.38 H new ATOM 490 N HIS A 32 4.560 -5.698 8.741 1.00 0.31 N ATOM 491 CA HIS A 32 4.766 -5.603 10.166 1.00 0.42 C ATOM 492 C HIS A 32 3.796 -6.541 10.845 1.00 0.37 C ATOM 493 O HIS A 32 4.183 -7.226 11.775 1.00 0.42 O ATOM 494 CB HIS A 32 4.566 -4.160 10.657 1.00 0.58 C ATOM 495 CG HIS A 32 5.659 -3.658 11.573 1.00 0.77 C ATOM 496 ND1 HIS A 32 5.925 -2.334 11.845 1.00 0.99 N ATOM 497 CD2 HIS A 32 6.560 -4.412 12.283 1.00 1.12 C ATOM 498 CE1 HIS A 32 6.972 -2.296 12.689 1.00 1.08 C ATOM 499 NE2 HIS A 32 7.394 -3.535 12.979 1.00 1.17 N ATOM 0 H HIS A 32 4.042 -4.908 8.356 1.00 0.31 H new ATOM 0 HA HIS A 32 5.790 -5.885 10.411 1.00 0.42 H new ATOM 0 HB2 HIS A 32 4.501 -3.500 9.792 1.00 0.58 H new ATOM 0 HB3 HIS A 32 3.612 -4.095 11.180 1.00 0.58 H new ATOM 0 HD2 HIS A 32 6.614 -5.491 12.300 1.00 1.12 H new ATOM 0 HE1 HIS A 32 7.413 -1.391 13.080 1.00 1.08 H new ATOM 0 HE2 HIS A 32 8.172 -3.787 13.589 1.00 1.17 H new ATOM 507 N SER A 33 2.548 -6.605 10.378 1.00 0.36 N ATOM 508 CA SER A 33 1.604 -7.578 10.906 1.00 0.43 C ATOM 509 C SER A 33 2.123 -8.982 10.632 1.00 0.35 C ATOM 510 O SER A 33 2.192 -9.801 11.546 1.00 0.42 O ATOM 511 CB SER A 33 0.191 -7.353 10.359 1.00 0.52 C ATOM 512 OG SER A 33 -0.767 -8.096 11.088 1.00 0.66 O ATOM 0 H SER A 33 2.176 -6.001 9.645 1.00 0.36 H new ATOM 0 HA SER A 33 1.523 -7.450 11.985 1.00 0.43 H new ATOM 0 HB2 SER A 33 -0.055 -6.292 10.407 1.00 0.52 H new ATOM 0 HB3 SER A 33 0.155 -7.641 9.308 1.00 0.52 H new ATOM 0 HG SER A 33 -1.659 -7.931 10.718 1.00 0.66 H new ATOM 518 N ASN A 34 2.514 -9.271 9.388 1.00 0.27 N ATOM 519 CA ASN A 34 2.995 -10.618 9.085 1.00 0.27 C ATOM 520 C ASN A 34 4.279 -10.928 9.836 1.00 0.22 C ATOM 521 O ASN A 34 4.499 -12.061 10.219 1.00 0.32 O ATOM 522 CB ASN A 34 3.231 -10.852 7.593 1.00 0.41 C ATOM 523 CG ASN A 34 3.643 -12.295 7.340 1.00 0.89 C ATOM 524 OD1 ASN A 34 2.821 -13.197 7.433 1.00 1.12 O ATOM 525 ND2 ASN A 34 4.910 -12.540 7.029 1.00 1.77 N ATOM 0 H ASN A 34 2.508 -8.619 8.604 1.00 0.27 H new ATOM 0 HA ASN A 34 2.199 -11.288 9.411 1.00 0.27 H new ATOM 0 HB2 ASN A 34 2.323 -10.623 7.035 1.00 0.41 H new ATOM 0 HB3 ASN A 34 4.007 -10.177 7.231 1.00 0.41 H new ATOM 0 HD21 ASN A 34 5.218 -13.498 6.861 1.00 1.77 H new ATOM 0 HD22 ASN A 34 5.576 -11.770 6.958 1.00 1.77 H new ATOM 532 N ARG A 35 5.155 -9.951 10.027 1.00 0.25 N ATOM 533 CA ARG A 35 6.457 -10.137 10.622 1.00 0.32 C ATOM 534 C ARG A 35 6.322 -10.273 12.116 1.00 0.33 C ATOM 535 O ARG A 35 7.137 -10.961 12.696 1.00 0.40 O ATOM 536 CB ARG A 35 7.414 -8.998 10.250 1.00 0.41 C ATOM 537 CG ARG A 35 8.762 -9.133 10.969 1.00 1.59 C ATOM 538 CD ARG A 35 9.858 -8.417 10.178 1.00 1.79 C ATOM 539 NE ARG A 35 11.117 -8.378 10.933 1.00 2.49 N ATOM 540 CZ ARG A 35 12.312 -8.053 10.423 1.00 2.96 C ATOM 541 NH1 ARG A 35 12.430 -7.769 9.126 1.00 3.24 N ATOM 542 NH2 ARG A 35 13.386 -8.011 11.213 1.00 3.94 N ATOM 0 H ARG A 35 4.968 -8.984 9.763 1.00 0.25 H new ATOM 0 HA ARG A 35 6.889 -11.056 10.226 1.00 0.32 H new ATOM 0 HB2 ARG A 35 7.575 -8.995 9.172 1.00 0.41 H new ATOM 0 HB3 ARG A 35 6.959 -8.041 10.507 1.00 0.41 H new ATOM 0 HG2 ARG A 35 8.692 -8.710 11.971 1.00 1.59 H new ATOM 0 HG3 ARG A 35 9.016 -10.187 11.085 1.00 1.59 H new ATOM 0 HD2 ARG A 35 10.016 -8.926 9.227 1.00 1.79 H new ATOM 0 HD3 ARG A 35 9.538 -7.401 9.946 1.00 1.79 H new ATOM 0 HE ARG A 35 11.078 -8.617 11.924 1.00 2.49 H new ATOM 0 HH11 ARG A 35 11.610 -7.799 8.521 1.00 3.24 H new ATOM 0 HH12 ARG A 35 13.341 -7.522 8.739 1.00 3.24 H new ATOM 0 HH21 ARG A 35 13.297 -8.226 12.206 1.00 3.94 H new ATOM 0 HH22 ARG A 35 14.296 -7.763 10.824 1.00 3.94 H new ATOM 556 N LYS A 36 5.341 -9.643 12.754 1.00 0.32 N ATOM 557 CA LYS A 36 5.140 -9.807 14.187 1.00 0.39 C ATOM 558 C LYS A 36 4.513 -11.170 14.462 1.00 0.32 C ATOM 559 O LYS A 36 4.912 -11.895 15.364 1.00 0.38 O ATOM 560 CB LYS A 36 4.346 -8.637 14.760 1.00 0.52 C ATOM 561 CG LYS A 36 4.863 -8.199 16.140 1.00 0.69 C ATOM 562 CD LYS A 36 4.215 -8.978 17.284 1.00 2.16 C ATOM 563 CE LYS A 36 2.972 -8.215 17.754 1.00 2.62 C ATOM 564 NZ LYS A 36 2.214 -8.966 18.774 1.00 3.96 N ATOM 0 H LYS A 36 4.675 -9.016 12.302 1.00 0.32 H new ATOM 0 HA LYS A 36 6.099 -9.790 14.705 1.00 0.39 H new ATOM 0 HB2 LYS A 36 4.398 -7.794 14.071 1.00 0.52 H new ATOM 0 HB3 LYS A 36 3.296 -8.919 14.841 1.00 0.52 H new ATOM 0 HG2 LYS A 36 5.944 -8.335 16.179 1.00 0.69 H new ATOM 0 HG3 LYS A 36 4.671 -7.135 16.275 1.00 0.69 H new ATOM 0 HD2 LYS A 36 3.941 -9.979 16.952 1.00 2.16 H new ATOM 0 HD3 LYS A 36 4.919 -9.097 18.107 1.00 2.16 H new ATOM 0 HE2 LYS A 36 3.272 -7.250 18.163 1.00 2.62 H new ATOM 0 HE3 LYS A 36 2.327 -8.012 16.899 1.00 2.62 H new ATOM 0 HZ1 LYS A 36 1.382 -8.414 19.064 1.00 3.96 H new ATOM 0 HZ2 LYS A 36 1.905 -9.876 18.377 1.00 3.96 H new ATOM 0 HZ3 LYS A 36 2.821 -9.138 19.601 1.00 3.96 H new ATOM 578 N LEU A 37 3.522 -11.537 13.653 1.00 0.28 N ATOM 579 CA LEU A 37 2.877 -12.831 13.730 1.00 0.33 C ATOM 580 C LEU A 37 3.897 -13.943 13.485 1.00 0.24 C ATOM 581 O LEU A 37 3.999 -14.901 14.243 1.00 0.32 O ATOM 582 CB LEU A 37 1.731 -12.818 12.708 1.00 0.53 C ATOM 583 CG LEU A 37 1.106 -14.190 12.471 1.00 1.91 C ATOM 584 CD1 LEU A 37 0.516 -14.780 13.754 1.00 2.67 C ATOM 585 CD2 LEU A 37 0.002 -14.069 11.417 1.00 2.76 C ATOM 0 H LEU A 37 3.146 -10.934 12.921 1.00 0.28 H new ATOM 0 HA LEU A 37 2.465 -13.028 14.720 1.00 0.33 H new ATOM 0 HB2 LEU A 37 0.958 -12.130 13.051 1.00 0.53 H new ATOM 0 HB3 LEU A 37 2.105 -12.430 11.761 1.00 0.53 H new ATOM 0 HG LEU A 37 1.894 -14.860 12.126 1.00 1.91 H new ATOM 0 HD11 LEU A 37 0.082 -15.756 13.539 1.00 2.67 H new ATOM 0 HD12 LEU A 37 1.303 -14.889 14.500 1.00 2.67 H new ATOM 0 HD13 LEU A 37 -0.258 -14.115 14.138 1.00 2.67 H new ATOM 0 HD21 LEU A 37 -0.446 -15.048 11.246 1.00 2.76 H new ATOM 0 HD22 LEU A 37 -0.763 -13.376 11.769 1.00 2.76 H new ATOM 0 HD23 LEU A 37 0.428 -13.697 10.485 1.00 2.76 H new ATOM 597 N MET A 38 4.663 -13.812 12.412 1.00 0.22 N ATOM 598 CA MET A 38 5.638 -14.793 11.970 1.00 0.35 C ATOM 599 C MET A 38 6.831 -14.805 12.903 1.00 0.41 C ATOM 600 O MET A 38 7.410 -15.859 13.141 1.00 0.49 O ATOM 601 CB MET A 38 6.066 -14.489 10.544 1.00 0.42 C ATOM 602 CG MET A 38 6.910 -15.622 9.962 1.00 0.62 C ATOM 603 SD MET A 38 7.174 -15.490 8.175 1.00 1.94 S ATOM 604 CE MET A 38 7.917 -17.120 7.896 1.00 2.47 C ATOM 0 H MET A 38 4.620 -12.992 11.806 1.00 0.22 H new ATOM 0 HA MET A 38 5.184 -15.784 11.991 1.00 0.35 H new ATOM 0 HB2 MET A 38 5.184 -14.334 9.923 1.00 0.42 H new ATOM 0 HB3 MET A 38 6.637 -13.561 10.524 1.00 0.42 H new ATOM 0 HG2 MET A 38 7.878 -15.636 10.463 1.00 0.62 H new ATOM 0 HG3 MET A 38 6.424 -16.573 10.179 1.00 0.62 H new ATOM 0 HE1 MET A 38 8.155 -17.235 6.839 1.00 2.47 H new ATOM 0 HE2 MET A 38 8.829 -17.210 8.485 1.00 2.47 H new ATOM 0 HE3 MET A 38 7.214 -17.897 8.196 1.00 2.47 H new ATOM 614 N GLU A 39 7.176 -13.641 13.453 1.00 0.42 N ATOM 615 CA GLU A 39 8.181 -13.568 14.512 1.00 0.59 C ATOM 616 C GLU A 39 7.775 -14.492 15.655 1.00 0.52 C ATOM 617 O GLU A 39 8.633 -15.136 16.255 1.00 0.62 O ATOM 618 CB GLU A 39 8.384 -12.108 14.952 1.00 0.81 C ATOM 619 CG GLU A 39 9.120 -11.873 16.278 1.00 1.35 C ATOM 620 CD GLU A 39 8.147 -11.574 17.427 1.00 3.02 C ATOM 621 OE1 GLU A 39 7.487 -10.511 17.357 1.00 3.98 O ATOM 622 OE2 GLU A 39 8.087 -12.392 18.371 1.00 4.16 O ATOM 0 H GLU A 39 6.777 -12.741 13.185 1.00 0.42 H new ATOM 0 HA GLU A 39 9.148 -13.913 14.146 1.00 0.59 H new ATOM 0 HB2 GLU A 39 8.932 -11.591 14.165 1.00 0.81 H new ATOM 0 HB3 GLU A 39 7.404 -11.636 15.021 1.00 0.81 H new ATOM 0 HG2 GLU A 39 9.714 -12.753 16.525 1.00 1.35 H new ATOM 0 HG3 GLU A 39 9.815 -11.041 16.165 1.00 1.35 H new ATOM 629 N ILE A 40 6.471 -14.608 15.922 1.00 0.45 N ATOM 630 CA ILE A 40 6.038 -15.446 17.033 1.00 0.48 C ATOM 631 C ILE A 40 6.277 -16.915 16.705 1.00 0.43 C ATOM 632 O ILE A 40 6.771 -17.676 17.535 1.00 0.50 O ATOM 633 CB ILE A 40 4.582 -15.143 17.442 1.00 0.57 C ATOM 634 CG1 ILE A 40 4.550 -14.785 18.940 1.00 0.78 C ATOM 635 CG2 ILE A 40 3.549 -16.249 17.152 1.00 0.59 C ATOM 636 CD1 ILE A 40 5.079 -15.893 19.864 1.00 0.78 C ATOM 0 H ILE A 40 5.723 -14.148 15.402 1.00 0.45 H new ATOM 0 HA ILE A 40 6.641 -15.209 17.910 1.00 0.48 H new ATOM 0 HB ILE A 40 4.274 -14.311 16.809 1.00 0.57 H new ATOM 0 HG12 ILE A 40 5.140 -13.882 19.099 1.00 0.78 H new ATOM 0 HG13 ILE A 40 3.524 -14.550 19.224 1.00 0.78 H new ATOM 0 HG21 ILE A 40 2.563 -15.922 17.483 1.00 0.59 H new ATOM 0 HG22 ILE A 40 3.524 -16.452 16.081 1.00 0.59 H new ATOM 0 HG23 ILE A 40 3.828 -17.157 17.687 1.00 0.59 H new ATOM 0 HD11 ILE A 40 5.022 -15.561 20.900 1.00 0.78 H new ATOM 0 HD12 ILE A 40 4.475 -16.792 19.737 1.00 0.78 H new ATOM 0 HD13 ILE A 40 6.116 -16.114 19.611 1.00 0.78 H new ATOM 648 N ILE A 41 5.921 -17.326 15.488 1.00 0.38 N ATOM 649 CA ILE A 41 6.152 -18.691 15.023 1.00 0.51 C ATOM 650 C ILE A 41 7.572 -18.787 14.443 1.00 0.65 C ATOM 651 O ILE A 41 7.790 -19.242 13.325 1.00 0.86 O ATOM 652 CB ILE A 41 5.000 -19.134 14.091 1.00 0.61 C ATOM 653 CG1 ILE A 41 5.146 -20.603 13.648 1.00 1.91 C ATOM 654 CG2 ILE A 41 4.808 -18.190 12.899 1.00 1.44 C ATOM 655 CD1 ILE A 41 3.824 -21.198 13.150 1.00 2.33 C ATOM 0 H ILE A 41 5.467 -16.725 14.801 1.00 0.38 H new ATOM 0 HA ILE A 41 6.126 -19.413 15.839 1.00 0.51 H new ATOM 0 HB ILE A 41 4.087 -19.069 14.682 1.00 0.61 H new ATOM 0 HG12 ILE A 41 5.892 -20.668 12.856 1.00 1.91 H new ATOM 0 HG13 ILE A 41 5.516 -21.197 14.484 1.00 1.91 H new ATOM 0 HG21 ILE A 41 3.987 -18.549 12.279 1.00 1.44 H new ATOM 0 HG22 ILE A 41 4.577 -17.188 13.262 1.00 1.44 H new ATOM 0 HG23 ILE A 41 5.723 -18.160 12.308 1.00 1.44 H new ATOM 0 HD11 ILE A 41 3.981 -22.234 12.850 1.00 2.33 H new ATOM 0 HD12 ILE A 41 3.084 -21.160 13.949 1.00 2.33 H new ATOM 0 HD13 ILE A 41 3.465 -20.624 12.296 1.00 2.33 H new