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 Set 1.1: A 29 GLN : amide:sc= -1.44! C(o=-1.8!,f=-3!) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.356 K(o=-1.8,f=-6.2!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 21 MET CE :methyl -163:sc= -0.0694 (180deg=-0.428) USER MOD Single : A 26 GLN : amide:sc= -0.119 K(o=-0.12,f=-2.4!) USER MOD Single : A 32 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.15) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -175:sc=-0.000837 (180deg=-0.0497) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.872 10.670 -12.623 1.00 0.42 N ATOM 187 CA HIS A 13 -0.826 11.191 -11.754 1.00 0.41 C ATOM 188 C HIS A 13 -1.066 10.729 -10.314 1.00 0.35 C ATOM 189 O HIS A 13 -0.184 10.174 -9.663 1.00 0.34 O ATOM 190 CB HIS A 13 -0.784 12.719 -11.877 1.00 0.42 C ATOM 191 CG HIS A 13 0.324 13.384 -11.099 1.00 1.05 C ATOM 192 ND1 HIS A 13 0.224 14.581 -10.426 1.00 2.73 N ATOM 193 CD2 HIS A 13 1.617 12.946 -10.981 1.00 1.57 C ATOM 194 CE1 HIS A 13 1.437 14.855 -9.913 1.00 2.88 C ATOM 195 NE2 HIS A 13 2.317 13.893 -10.229 1.00 1.97 N ATOM 0 HA HIS A 13 0.147 10.804 -12.056 1.00 0.41 H new ATOM 0 HB2 HIS A 13 -0.679 12.982 -12.929 1.00 0.42 H new ATOM 0 HB3 HIS A 13 -1.739 13.123 -11.541 1.00 0.42 H new ATOM 0 HD2 HIS A 13 2.022 12.034 -11.394 1.00 1.57 H new ATOM 0 HE1 HIS A 13 1.671 15.731 -9.326 1.00 2.88 H new ATOM 0 HE2 HIS A 13 3.303 13.859 -9.971 1.00 1.97 H new ATOM 203 N LEU A 14 -2.288 10.933 -9.829 1.00 0.35 N ATOM 204 CA LEU A 14 -2.677 10.709 -8.445 1.00 0.36 C ATOM 205 C LEU A 14 -2.809 9.224 -8.106 1.00 0.36 C ATOM 206 O LEU A 14 -3.037 8.889 -6.947 1.00 0.37 O ATOM 207 CB LEU A 14 -3.996 11.437 -8.148 1.00 0.44 C ATOM 208 CG LEU A 14 -4.002 12.918 -8.571 1.00 2.12 C ATOM 209 CD1 LEU A 14 -5.378 13.523 -8.287 1.00 3.10 C ATOM 210 CD2 LEU A 14 -2.924 13.725 -7.845 1.00 3.20 C ATOM 0 H LEU A 14 -3.057 11.269 -10.409 1.00 0.35 H new ATOM 0 HA LEU A 14 -1.882 11.111 -7.817 1.00 0.36 H new ATOM 0 HB2 LEU A 14 -4.808 10.920 -8.660 1.00 0.44 H new ATOM 0 HB3 LEU A 14 -4.202 11.374 -7.079 1.00 0.44 H new ATOM 0 HG LEU A 14 -3.784 12.962 -9.638 1.00 2.12 H new ATOM 0 HD11 LEU A 14 -5.383 14.571 -8.586 1.00 3.10 H new ATOM 0 HD12 LEU A 14 -6.137 12.981 -8.851 1.00 3.10 H new ATOM 0 HD13 LEU A 14 -5.595 13.449 -7.221 1.00 3.10 H new ATOM 0 HD21 LEU A 14 -2.964 14.764 -8.173 1.00 3.20 H new ATOM 0 HD22 LEU A 14 -3.096 13.677 -6.770 1.00 3.20 H new ATOM 0 HD23 LEU A 14 -1.943 13.310 -8.074 1.00 3.20 H new ATOM 235 N ARG A 16 -0.252 7.468 -8.129 1.00 0.35 N ATOM 236 CA ARG A 16 0.906 7.348 -7.254 1.00 0.37 C ATOM 237 C ARG A 16 0.607 7.783 -5.812 1.00 0.39 C ATOM 238 O ARG A 16 1.498 7.773 -4.974 1.00 0.62 O ATOM 239 CB ARG A 16 2.123 8.082 -7.839 1.00 0.46 C ATOM 240 CG ARG A 16 2.988 7.151 -8.697 1.00 0.65 C ATOM 241 CD ARG A 16 2.230 6.540 -9.880 1.00 0.63 C ATOM 242 NE ARG A 16 3.170 5.942 -10.842 1.00 0.97 N ATOM 243 CZ ARG A 16 2.833 5.248 -11.936 1.00 1.40 C ATOM 244 NH1 ARG A 16 1.554 4.974 -12.191 1.00 2.12 N ATOM 245 NH2 ARG A 16 3.783 4.829 -12.776 1.00 1.72 N ATOM 0 HA ARG A 16 1.155 6.288 -7.201 1.00 0.37 H new ATOM 0 HB2 ARG A 16 1.785 8.924 -8.443 1.00 0.46 H new ATOM 0 HB3 ARG A 16 2.724 8.493 -7.028 1.00 0.46 H new ATOM 0 HG2 ARG A 16 3.846 7.708 -9.073 1.00 0.65 H new ATOM 0 HG3 ARG A 16 3.378 6.349 -8.071 1.00 0.65 H new ATOM 0 HD2 ARG A 16 1.536 5.780 -9.521 1.00 0.63 H new ATOM 0 HD3 ARG A 16 1.635 7.308 -10.374 1.00 0.63 H new ATOM 0 HE ARG A 16 4.166 6.067 -10.659 1.00 0.97 H new ATOM 0 HH11 ARG A 16 0.827 5.293 -11.551 1.00 2.12 H new ATOM 0 HH12 ARG A 16 1.302 4.445 -13.026 1.00 2.12 H new ATOM 0 HH21 ARG A 16 4.763 5.038 -12.583 1.00 1.72 H new ATOM 0 HH22 ARG A 16 3.529 4.300 -13.610 1.00 1.72 H new ATOM 259 N GLU A 17 -0.648 8.074 -5.489 1.00 0.33 N ATOM 260 CA GLU A 17 -1.140 8.248 -4.147 1.00 0.35 C ATOM 261 C GLU A 17 -2.093 7.089 -3.857 1.00 0.36 C ATOM 262 O GLU A 17 -1.845 6.256 -2.992 1.00 0.39 O ATOM 263 CB GLU A 17 -1.811 9.617 -4.050 1.00 0.46 C ATOM 264 CG GLU A 17 -1.051 10.618 -3.166 1.00 0.61 C ATOM 265 CD GLU A 17 -0.780 11.924 -3.915 1.00 1.89 C ATOM 266 OE1 GLU A 17 0.101 11.899 -4.804 1.00 3.17 O ATOM 267 OE2 GLU A 17 -1.470 12.920 -3.606 1.00 2.43 O ATOM 0 H GLU A 17 -1.374 8.198 -6.194 1.00 0.33 H new ATOM 0 HA GLU A 17 -0.346 8.229 -3.400 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -1.911 10.034 -5.052 1.00 0.46 H new ATOM 0 HB3 GLU A 17 -2.819 9.490 -3.655 1.00 0.46 H new ATOM 0 HG2 GLU A 17 -1.630 10.825 -2.266 1.00 0.61 H new ATOM 0 HG3 GLU A 17 -0.107 10.178 -2.843 1.00 0.61 H new ATOM 274 N VAL A 18 -3.177 6.950 -4.615 1.00 0.40 N ATOM 275 CA VAL A 18 -4.231 6.034 -4.182 1.00 0.49 C ATOM 276 C VAL A 18 -3.875 4.577 -4.480 1.00 0.48 C ATOM 277 O VAL A 18 -4.590 3.674 -4.055 1.00 0.56 O ATOM 278 CB VAL A 18 -5.586 6.439 -4.809 1.00 0.58 C ATOM 279 CG1 VAL A 18 -6.162 5.478 -5.864 1.00 0.64 C ATOM 280 CG2 VAL A 18 -6.641 6.554 -3.714 1.00 0.68 C ATOM 0 H VAL A 18 -3.348 7.436 -5.495 1.00 0.40 H new ATOM 0 HA VAL A 18 -4.325 6.112 -3.099 1.00 0.49 H new ATOM 0 HB VAL A 18 -5.366 7.378 -5.316 1.00 0.58 H new ATOM 0 HG11 VAL A 18 -7.112 5.867 -6.230 1.00 0.64 H new ATOM 0 HG12 VAL A 18 -5.462 5.388 -6.695 1.00 0.64 H new ATOM 0 HG13 VAL A 18 -6.320 4.497 -5.415 1.00 0.64 H new ATOM 0 HG21 VAL A 18 -7.595 6.839 -4.157 1.00 0.68 H new ATOM 0 HG22 VAL A 18 -6.748 5.594 -3.209 1.00 0.68 H new ATOM 0 HG23 VAL A 18 -6.335 7.311 -2.992 1.00 0.68 H new ATOM 290 N LEU A 19 -2.771 4.333 -5.187 1.00 0.42 N ATOM 291 CA LEU A 19 -2.290 3.013 -5.527 1.00 0.45 C ATOM 292 C LEU A 19 -0.900 2.807 -4.957 1.00 0.38 C ATOM 293 O LEU A 19 -0.647 1.754 -4.398 1.00 0.39 O ATOM 294 CB LEU A 19 -2.353 2.814 -7.043 1.00 0.52 C ATOM 295 CG LEU A 19 -2.406 1.333 -7.442 1.00 0.62 C ATOM 296 CD1 LEU A 19 -3.121 1.211 -8.788 1.00 0.78 C ATOM 297 CD2 LEU A 19 -1.012 0.708 -7.582 1.00 0.70 C ATOM 0 H LEU A 19 -2.175 5.079 -5.546 1.00 0.42 H new ATOM 0 HA LEU A 19 -2.929 2.251 -5.080 1.00 0.45 H new ATOM 0 HB2 LEU A 19 -3.232 3.324 -7.436 1.00 0.52 H new ATOM 0 HB3 LEU A 19 -1.482 3.280 -7.503 1.00 0.52 H new ATOM 0 HG LEU A 19 -2.935 0.802 -6.651 1.00 0.62 H new ATOM 0 HD11 LEU A 19 -3.165 0.163 -9.083 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -4.133 1.606 -8.700 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -2.575 1.777 -9.543 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.110 -0.340 -7.866 1.00 0.70 H new ATOM 0 HD22 LEU A 19 -0.450 1.240 -8.349 1.00 0.70 H new ATOM 0 HD23 LEU A 19 -0.484 0.779 -6.631 1.00 0.70 H new ATOM 309 N GLU A 20 0.008 3.774 -5.066 1.00 0.33 N ATOM 310 CA GLU A 20 1.312 3.638 -4.430 1.00 0.33 C ATOM 311 C GLU A 20 1.157 3.731 -2.926 1.00 0.26 C ATOM 312 O GLU A 20 1.564 2.811 -2.235 1.00 0.24 O ATOM 313 CB GLU A 20 2.320 4.658 -4.968 1.00 0.39 C ATOM 314 CG GLU A 20 3.777 4.167 -4.948 1.00 0.56 C ATOM 315 CD GLU A 20 4.537 4.452 -3.648 1.00 2.23 C ATOM 316 OE1 GLU A 20 3.881 4.756 -2.630 1.00 3.69 O ATOM 317 OE2 GLU A 20 5.783 4.358 -3.705 1.00 3.03 O ATOM 0 H GLU A 20 -0.132 4.644 -5.579 1.00 0.33 H new ATOM 0 HA GLU A 20 1.718 2.656 -4.675 1.00 0.33 H new ATOM 0 HB2 GLU A 20 2.049 4.917 -5.991 1.00 0.39 H new ATOM 0 HB3 GLU A 20 2.247 5.572 -4.378 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.785 3.092 -5.128 1.00 0.56 H new ATOM 0 HG3 GLU A 20 4.313 4.633 -5.775 1.00 0.56 H new ATOM 324 N MET A 21 0.509 4.780 -2.415 1.00 0.27 N ATOM 325 CA MET A 21 0.354 4.949 -0.979 1.00 0.30 C ATOM 326 C MET A 21 -0.508 3.822 -0.454 1.00 0.29 C ATOM 327 O MET A 21 -0.155 3.189 0.530 1.00 0.29 O ATOM 328 CB MET A 21 -0.301 6.282 -0.606 1.00 0.37 C ATOM 329 CG MET A 21 0.382 6.923 0.602 1.00 0.54 C ATOM 330 SD MET A 21 -0.597 8.220 1.411 1.00 2.35 S ATOM 331 CE MET A 21 -1.291 9.065 -0.034 1.00 2.45 C ATOM 0 H MET A 21 0.087 5.520 -2.976 1.00 0.27 H new ATOM 0 HA MET A 21 1.350 4.939 -0.535 1.00 0.30 H new ATOM 0 HB2 MET A 21 -0.253 6.963 -1.456 1.00 0.37 H new ATOM 0 HB3 MET A 21 -1.356 6.121 -0.386 1.00 0.37 H new ATOM 0 HG2 MET A 21 0.608 6.146 1.332 1.00 0.54 H new ATOM 0 HG3 MET A 21 1.334 7.348 0.284 1.00 0.54 H new ATOM 0 HE1 MET A 21 -1.661 10.047 0.262 1.00 2.45 H new ATOM 0 HE2 MET A 21 -0.518 9.182 -0.793 1.00 2.45 H new ATOM 0 HE3 MET A 21 -2.112 8.475 -0.441 1.00 2.45 H new ATOM 341 N ALA A 22 -1.653 3.572 -1.095 1.00 0.34 N ATOM 342 CA ALA A 22 -2.512 2.493 -0.618 1.00 0.40 C ATOM 343 C ALA A 22 -1.771 1.154 -0.622 1.00 0.36 C ATOM 344 O ALA A 22 -1.855 0.384 0.333 1.00 0.36 O ATOM 345 CB ALA A 22 -3.789 2.399 -1.452 1.00 0.49 C ATOM 0 H ALA A 22 -1.994 4.080 -1.911 1.00 0.34 H new ATOM 0 HA ALA A 22 -2.791 2.725 0.410 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.411 1.587 -1.075 1.00 0.49 H new ATOM 0 HB2 ALA A 22 -4.338 3.338 -1.384 1.00 0.49 H new ATOM 0 HB3 ALA A 22 -3.530 2.205 -2.493 1.00 0.49 H new ATOM 351 N ARG A 23 -1.057 0.840 -1.707 1.00 0.36 N ATOM 352 CA ARG A 23 -0.424 -0.465 -1.823 1.00 0.36 C ATOM 353 C ARG A 23 0.761 -0.585 -0.878 1.00 0.29 C ATOM 354 O ARG A 23 1.067 -1.682 -0.431 1.00 0.35 O ATOM 355 CB ARG A 23 -0.014 -0.763 -3.268 1.00 0.44 C ATOM 356 CG ARG A 23 0.538 -2.184 -3.381 1.00 1.23 C ATOM 357 CD ARG A 23 0.497 -2.688 -4.824 1.00 1.41 C ATOM 358 NE ARG A 23 1.335 -1.875 -5.717 1.00 2.12 N ATOM 359 CZ ARG A 23 1.371 -2.004 -7.049 1.00 3.06 C ATOM 360 NH1 ARG A 23 0.584 -2.896 -7.654 1.00 3.43 N ATOM 361 NH2 ARG A 23 2.193 -1.246 -7.775 1.00 4.54 N ATOM 0 H ARG A 23 -0.908 1.463 -2.501 1.00 0.36 H new ATOM 0 HA ARG A 23 -1.160 -1.214 -1.532 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -0.873 -0.646 -3.928 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.739 -0.046 -3.595 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.565 -2.207 -3.016 1.00 1.23 H new ATOM 0 HG3 ARG A 23 -0.042 -2.852 -2.744 1.00 1.23 H new ATOM 0 HD2 ARG A 23 0.834 -3.724 -4.855 1.00 1.41 H new ATOM 0 HD3 ARG A 23 -0.532 -2.676 -5.183 1.00 1.41 H new ATOM 0 HE ARG A 23 1.930 -1.164 -5.293 1.00 2.12 H new ATOM 0 HH11 ARG A 23 -0.045 -3.479 -7.102 1.00 3.43 H new ATOM 0 HH12 ARG A 23 0.611 -2.995 -8.669 1.00 3.43 H new ATOM 0 HH21 ARG A 23 2.797 -0.565 -7.316 1.00 4.54 H new ATOM 0 HH22 ARG A 23 2.217 -1.347 -8.790 1.00 4.54 H new ATOM 375 N ALA A 24 1.442 0.520 -0.601 1.00 0.24 N ATOM 376 CA ALA A 24 2.562 0.594 0.308 1.00 0.26 C ATOM 377 C ALA A 24 2.073 0.330 1.718 1.00 0.23 C ATOM 378 O ALA A 24 2.588 -0.560 2.375 1.00 0.23 O ATOM 379 CB ALA A 24 3.228 1.968 0.219 1.00 0.32 C ATOM 0 H ALA A 24 1.215 1.420 -1.024 1.00 0.24 H new ATOM 0 HA ALA A 24 3.303 -0.158 0.037 1.00 0.26 H new ATOM 0 HB1 ALA A 24 4.070 2.009 0.909 1.00 0.32 H new ATOM 0 HB2 ALA A 24 3.584 2.135 -0.798 1.00 0.32 H new ATOM 0 HB3 ALA A 24 2.505 2.740 0.482 1.00 0.32 H new ATOM 385 N GLU A 25 1.067 1.075 2.169 1.00 0.29 N ATOM 386 CA GLU A 25 0.461 0.941 3.484 1.00 0.35 C ATOM 387 C GLU A 25 -0.062 -0.479 3.668 1.00 0.31 C ATOM 388 O GLU A 25 0.009 -1.030 4.755 1.00 0.34 O ATOM 389 CB GLU A 25 -0.659 1.977 3.646 1.00 0.45 C ATOM 390 CG GLU A 25 -1.134 2.142 5.097 1.00 0.66 C ATOM 391 CD GLU A 25 -0.154 2.962 5.945 1.00 2.44 C ATOM 392 OE1 GLU A 25 1.036 2.579 5.988 1.00 4.05 O ATOM 393 OE2 GLU A 25 -0.612 3.959 6.543 1.00 3.13 O ATOM 0 H GLU A 25 0.640 1.812 1.608 1.00 0.29 H new ATOM 0 HA GLU A 25 1.208 1.128 4.256 1.00 0.35 H new ATOM 0 HB2 GLU A 25 -0.309 2.940 3.275 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.506 1.685 3.025 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -2.110 2.628 5.104 1.00 0.66 H new ATOM 0 HG3 GLU A 25 -1.264 1.158 5.548 1.00 0.66 H new ATOM 400 N GLN A 26 -0.556 -1.105 2.602 1.00 0.32 N ATOM 401 CA GLN A 26 -0.951 -2.498 2.610 1.00 0.36 C ATOM 402 C GLN A 26 0.263 -3.403 2.745 1.00 0.29 C ATOM 403 O GLN A 26 0.257 -4.332 3.546 1.00 0.31 O ATOM 404 CB GLN A 26 -1.775 -2.807 1.354 1.00 0.49 C ATOM 405 CG GLN A 26 -2.145 -4.286 1.156 1.00 0.63 C ATOM 406 CD GLN A 26 -3.143 -4.810 2.186 1.00 1.96 C ATOM 407 OE1 GLN A 26 -3.553 -4.108 3.100 1.00 3.47 O ATOM 408 NE2 GLN A 26 -3.586 -6.051 2.029 1.00 2.62 N ATOM 0 H GLN A 26 -0.692 -0.647 1.701 1.00 0.32 H new ATOM 0 HA GLN A 26 -1.581 -2.693 3.478 1.00 0.36 H new ATOM 0 HB2 GLN A 26 -2.694 -2.222 1.390 1.00 0.49 H new ATOM 0 HB3 GLN A 26 -1.216 -2.470 0.481 1.00 0.49 H new ATOM 0 HG2 GLN A 26 -2.563 -4.417 0.158 1.00 0.63 H new ATOM 0 HG3 GLN A 26 -1.238 -4.888 1.203 1.00 0.63 H new ATOM 0 HE21 GLN A 26 -3.235 -6.625 1.262 1.00 2.62 H new ATOM 0 HE22 GLN A 26 -4.278 -6.431 2.675 1.00 2.62 H new ATOM 417 N LEU A 27 1.325 -3.164 1.977 1.00 0.26 N ATOM 418 CA LEU A 27 2.505 -4.003 2.082 1.00 0.27 C ATOM 419 C LEU A 27 3.157 -3.808 3.447 1.00 0.21 C ATOM 420 O LEU A 27 3.836 -4.702 3.928 1.00 0.26 O ATOM 421 CB LEU A 27 3.506 -3.704 0.952 1.00 0.35 C ATOM 422 CG LEU A 27 3.577 -4.864 -0.053 1.00 0.49 C ATOM 423 CD1 LEU A 27 2.433 -4.777 -1.066 1.00 0.79 C ATOM 424 CD2 LEU A 27 4.911 -4.848 -0.803 1.00 0.89 C ATOM 0 H LEU A 27 1.388 -2.412 1.291 1.00 0.26 H new ATOM 0 HA LEU A 27 2.198 -5.044 1.980 1.00 0.27 H new ATOM 0 HB2 LEU A 27 3.212 -2.790 0.436 1.00 0.35 H new ATOM 0 HB3 LEU A 27 4.494 -3.527 1.376 1.00 0.35 H new ATOM 0 HG LEU A 27 3.489 -5.793 0.510 1.00 0.49 H new ATOM 0 HD11 LEU A 27 2.504 -5.608 -1.767 1.00 0.79 H new ATOM 0 HD12 LEU A 27 1.478 -4.825 -0.542 1.00 0.79 H new ATOM 0 HD13 LEU A 27 2.501 -3.836 -1.611 1.00 0.79 H new ATOM 0 HD21 LEU A 27 4.941 -5.677 -1.510 1.00 0.89 H new ATOM 0 HD22 LEU A 27 5.013 -3.907 -1.343 1.00 0.89 H new ATOM 0 HD23 LEU A 27 5.730 -4.948 -0.091 1.00 0.89 H new ATOM 436 N ALA A 28 2.971 -2.646 4.071 1.00 0.21 N ATOM 437 CA ALA A 28 3.690 -2.239 5.264 1.00 0.27 C ATOM 438 C ALA A 28 2.978 -2.820 6.473 1.00 0.26 C ATOM 439 O ALA A 28 3.587 -3.477 7.315 1.00 0.27 O ATOM 440 CB ALA A 28 3.754 -0.711 5.339 1.00 0.35 C ATOM 0 H ALA A 28 2.299 -1.949 3.749 1.00 0.21 H new ATOM 0 HA ALA A 28 4.714 -2.611 5.238 1.00 0.27 H new ATOM 0 HB1 ALA A 28 4.295 -0.413 6.237 1.00 0.35 H new ATOM 0 HB2 ALA A 28 4.270 -0.325 4.460 1.00 0.35 H new ATOM 0 HB3 ALA A 28 2.743 -0.306 5.374 1.00 0.35 H new ATOM 446 N GLN A 29 1.661 -2.637 6.515 1.00 0.29 N ATOM 447 CA GLN A 29 0.787 -3.295 7.462 1.00 0.35 C ATOM 448 C GLN A 29 1.034 -4.791 7.387 1.00 0.30 C ATOM 449 O GLN A 29 1.142 -5.437 8.419 1.00 0.32 O ATOM 450 CB GLN A 29 -0.677 -2.923 7.182 1.00 0.50 C ATOM 451 CG GLN A 29 -1.705 -3.748 7.979 1.00 0.80 C ATOM 452 CD GLN A 29 -1.933 -5.144 7.388 1.00 2.74 C ATOM 453 OE1 GLN A 29 -1.984 -5.320 6.179 1.00 4.24 O ATOM 454 NE2 GLN A 29 -2.042 -6.170 8.219 1.00 3.53 N ATOM 0 H GLN A 29 1.169 -2.013 5.876 1.00 0.29 H new ATOM 0 HA GLN A 29 1.001 -2.964 8.478 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.821 -1.867 7.410 1.00 0.50 H new ATOM 0 HB3 GLN A 29 -0.874 -3.049 6.117 1.00 0.50 H new ATOM 0 HG2 GLN A 29 -1.365 -3.846 9.010 1.00 0.80 H new ATOM 0 HG3 GLN A 29 -2.653 -3.211 8.006 1.00 0.80 H new ATOM 0 HE21 GLN A 29 -1.999 -6.017 9.227 1.00 3.53 H new ATOM 0 HE22 GLN A 29 -2.169 -7.113 7.851 1.00 3.53 H new ATOM 463 N GLN A 30 1.127 -5.358 6.187 1.00 0.27 N ATOM 464 CA GLN A 30 1.197 -6.798 6.045 1.00 0.29 C ATOM 465 C GLN A 30 2.627 -7.282 6.240 1.00 0.30 C ATOM 466 O GLN A 30 2.845 -8.446 6.529 1.00 0.60 O ATOM 467 CB GLN A 30 0.587 -7.231 4.705 1.00 0.46 C ATOM 468 CG GLN A 30 0.119 -8.693 4.705 1.00 0.57 C ATOM 469 CD GLN A 30 -1.177 -8.898 5.499 1.00 1.88 C ATOM 470 OE1 GLN A 30 -1.275 -8.582 6.682 1.00 3.44 O ATOM 471 NE2 GLN A 30 -2.202 -9.457 4.867 1.00 2.38 N ATOM 0 H GLN A 30 1.155 -4.841 5.308 1.00 0.27 H new ATOM 0 HA GLN A 30 0.602 -7.273 6.825 1.00 0.29 H new ATOM 0 HB2 GLN A 30 -0.259 -6.584 4.471 1.00 0.46 H new ATOM 0 HB3 GLN A 30 1.324 -7.091 3.914 1.00 0.46 H new ATOM 0 HG2 GLN A 30 -0.033 -9.022 3.677 1.00 0.57 H new ATOM 0 HG3 GLN A 30 0.903 -9.321 5.128 1.00 0.57 H new ATOM 0 HE21 GLN A 30 -2.115 -9.717 3.885 1.00 2.38 H new ATOM 0 HE22 GLN A 30 -3.077 -9.626 5.364 1.00 2.38 H new ATOM 480 N ALA A 31 3.608 -6.397 6.149 1.00 0.22 N ATOM 481 CA ALA A 31 5.004 -6.696 6.393 1.00 0.28 C ATOM 482 C ALA A 31 5.220 -6.833 7.888 1.00 0.26 C ATOM 483 O ALA A 31 5.765 -7.828 8.342 1.00 0.29 O ATOM 484 CB ALA A 31 5.894 -5.583 5.837 1.00 0.35 C ATOM 0 H ALA A 31 3.446 -5.422 5.895 1.00 0.22 H new ATOM 0 HA ALA A 31 5.268 -7.627 5.892 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.940 -5.823 6.029 1.00 0.35 H new ATOM 0 HB2 ALA A 31 5.734 -5.491 4.763 1.00 0.35 H new ATOM 0 HB3 ALA A 31 5.644 -4.640 6.323 1.00 0.35 H new ATOM 490 N HIS A 32 4.823 -5.823 8.657 1.00 0.28 N ATOM 491 CA HIS A 32 5.090 -5.731 10.073 1.00 0.34 C ATOM 492 C HIS A 32 4.109 -6.620 10.805 1.00 0.30 C ATOM 493 O HIS A 32 4.495 -7.282 11.754 1.00 0.32 O ATOM 494 CB HIS A 32 4.968 -4.281 10.564 1.00 0.45 C ATOM 495 CG HIS A 32 6.092 -3.839 11.475 1.00 0.62 C ATOM 496 ND1 HIS A 32 6.393 -2.532 11.792 1.00 0.82 N ATOM 497 CD2 HIS A 32 6.993 -4.637 12.134 1.00 0.99 C ATOM 498 CE1 HIS A 32 7.461 -2.548 12.608 1.00 0.88 C ATOM 499 NE2 HIS A 32 7.865 -3.807 12.839 1.00 0.99 N ATOM 0 H HIS A 32 4.294 -5.030 8.295 1.00 0.28 H new ATOM 0 HA HIS A 32 6.111 -6.058 10.271 1.00 0.34 H new ATOM 0 HB2 HIS A 32 4.934 -3.618 9.699 1.00 0.45 H new ATOM 0 HB3 HIS A 32 4.021 -4.166 11.091 1.00 0.45 H new ATOM 0 HD2 HIS A 32 7.022 -5.716 12.111 1.00 0.99 H new ATOM 0 HE1 HIS A 32 7.930 -1.668 13.022 1.00 0.88 H new ATOM 0 HE2 HIS A 32 8.654 -4.099 13.416 1.00 0.99 H new ATOM 507 N SER A 33 2.852 -6.649 10.359 1.00 0.32 N ATOM 508 CA SER A 33 1.874 -7.584 10.894 1.00 0.39 C ATOM 509 C SER A 33 2.358 -8.999 10.638 1.00 0.33 C ATOM 510 O SER A 33 2.496 -9.783 11.577 1.00 0.34 O ATOM 511 CB SER A 33 0.470 -7.350 10.325 1.00 0.52 C ATOM 512 OG SER A 33 -0.472 -8.126 11.034 1.00 0.69 O ATOM 0 H SER A 33 2.492 -6.034 9.629 1.00 0.32 H new ATOM 0 HA SER A 33 1.785 -7.421 11.968 1.00 0.39 H new ATOM 0 HB2 SER A 33 0.211 -6.294 10.396 1.00 0.52 H new ATOM 0 HB3 SER A 33 0.448 -7.613 9.267 1.00 0.52 H new ATOM 0 HG SER A 33 -1.367 -7.970 10.666 1.00 0.69 H new ATOM 518 N ASN A 34 2.680 -9.327 9.383 1.00 0.34 N ATOM 519 CA ASN A 34 3.120 -10.690 9.091 1.00 0.36 C ATOM 520 C ASN A 34 4.393 -11.023 9.851 1.00 0.29 C ATOM 521 O ASN A 34 4.539 -12.128 10.340 1.00 0.34 O ATOM 522 CB ASN A 34 3.332 -10.958 7.602 1.00 0.52 C ATOM 523 CG ASN A 34 3.689 -12.419 7.379 1.00 0.98 C ATOM 524 OD1 ASN A 34 2.829 -13.285 7.453 1.00 1.17 O ATOM 525 ND2 ASN A 34 4.955 -12.719 7.118 1.00 1.87 N ATOM 0 H ASN A 34 2.646 -8.695 8.583 1.00 0.34 H new ATOM 0 HA ASN A 34 2.307 -11.337 9.421 1.00 0.36 H new ATOM 0 HB2 ASN A 34 2.428 -10.708 7.047 1.00 0.52 H new ATOM 0 HB3 ASN A 34 4.128 -10.319 7.219 1.00 0.52 H new ATOM 0 HD21 ASN A 34 5.230 -13.691 6.974 1.00 1.87 H new ATOM 0 HD22 ASN A 34 5.654 -11.978 7.062 1.00 1.87 H new ATOM 532 N ARG A 35 5.328 -10.086 9.963 1.00 0.27 N ATOM 533 CA ARG A 35 6.581 -10.272 10.656 1.00 0.35 C ATOM 534 C ARG A 35 6.341 -10.433 12.132 1.00 0.34 C ATOM 535 O ARG A 35 7.110 -11.146 12.741 1.00 0.41 O ATOM 536 CB ARG A 35 7.572 -9.124 10.412 1.00 0.47 C ATOM 537 CG ARG A 35 8.329 -9.301 9.086 1.00 1.44 C ATOM 538 CD ARG A 35 9.830 -9.471 9.336 1.00 2.14 C ATOM 539 NE ARG A 35 10.469 -8.185 9.659 1.00 2.21 N ATOM 540 CZ ARG A 35 11.750 -8.026 10.018 1.00 2.71 C ATOM 541 NH1 ARG A 35 12.524 -9.091 10.222 1.00 3.66 N ATOM 542 NH2 ARG A 35 12.255 -6.800 10.164 1.00 3.42 N ATOM 0 H ARG A 35 5.225 -9.154 9.561 1.00 0.27 H new ATOM 0 HA ARG A 35 7.032 -11.179 10.252 1.00 0.35 H new ATOM 0 HB2 ARG A 35 7.035 -8.175 10.401 1.00 0.47 H new ATOM 0 HB3 ARG A 35 8.285 -9.077 11.235 1.00 0.47 H new ATOM 0 HG2 ARG A 35 7.943 -10.171 8.555 1.00 1.44 H new ATOM 0 HG3 ARG A 35 8.158 -8.435 8.446 1.00 1.44 H new ATOM 0 HD2 ARG A 35 9.987 -10.173 10.155 1.00 2.14 H new ATOM 0 HD3 ARG A 35 10.301 -9.902 8.452 1.00 2.14 H new ATOM 0 HE ARG A 35 9.890 -7.347 9.605 1.00 2.21 H new ATOM 0 HH11 ARG A 35 12.142 -10.029 10.105 1.00 3.66 H new ATOM 0 HH12 ARG A 35 13.499 -8.968 10.495 1.00 3.66 H new ATOM 0 HH21 ARG A 35 11.666 -5.983 10.002 1.00 3.42 H new ATOM 0 HH22 ARG A 35 13.230 -6.679 10.437 1.00 3.42 H new ATOM 556 N LYS A 36 5.336 -9.800 12.731 1.00 0.33 N ATOM 557 CA LYS A 36 5.107 -9.981 14.159 1.00 0.43 C ATOM 558 C LYS A 36 4.495 -11.352 14.427 1.00 0.36 C ATOM 559 O LYS A 36 4.877 -12.069 15.343 1.00 0.45 O ATOM 560 CB LYS A 36 4.275 -8.843 14.739 1.00 0.56 C ATOM 561 CG LYS A 36 4.812 -8.447 16.122 1.00 0.74 C ATOM 562 CD LYS A 36 4.071 -7.248 16.730 1.00 1.38 C ATOM 563 CE LYS A 36 2.985 -7.668 17.725 1.00 2.44 C ATOM 564 NZ LYS A 36 1.931 -8.495 17.102 1.00 3.90 N ATOM 0 H LYS A 36 4.682 -9.172 12.263 1.00 0.33 H new ATOM 0 HA LYS A 36 6.067 -9.947 14.674 1.00 0.43 H new ATOM 0 HB2 LYS A 36 4.304 -7.983 14.069 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.232 -9.149 14.820 1.00 0.56 H new ATOM 0 HG2 LYS A 36 4.728 -9.299 16.796 1.00 0.74 H new ATOM 0 HG3 LYS A 36 5.872 -8.209 16.040 1.00 0.74 H new ATOM 0 HD2 LYS A 36 4.788 -6.600 17.233 1.00 1.38 H new ATOM 0 HD3 LYS A 36 3.618 -6.662 15.930 1.00 1.38 H new ATOM 0 HE2 LYS A 36 3.443 -8.225 18.543 1.00 2.44 H new ATOM 0 HE3 LYS A 36 2.532 -6.777 18.160 1.00 2.44 H new ATOM 0 HZ1 LYS A 36 1.179 -8.681 17.797 1.00 3.90 H new ATOM 0 HZ2 LYS A 36 1.531 -7.990 16.285 1.00 3.90 H new ATOM 0 HZ3 LYS A 36 2.340 -9.397 16.785 1.00 3.90 H new ATOM 578 N LEU A 37 3.511 -11.719 13.614 1.00 0.30 N ATOM 579 CA LEU A 37 2.799 -12.979 13.710 1.00 0.39 C ATOM 580 C LEU A 37 3.763 -14.143 13.485 1.00 0.30 C ATOM 581 O LEU A 37 3.789 -15.116 14.231 1.00 0.40 O ATOM 582 CB LEU A 37 1.669 -12.909 12.670 1.00 0.57 C ATOM 583 CG LEU A 37 0.971 -14.243 12.411 1.00 1.99 C ATOM 584 CD1 LEU A 37 0.285 -14.779 13.670 1.00 2.65 C ATOM 585 CD2 LEU A 37 -0.072 -14.055 11.306 1.00 2.87 C ATOM 0 H LEU A 37 3.181 -11.129 12.850 1.00 0.30 H new ATOM 0 HA LEU A 37 2.370 -13.148 14.698 1.00 0.39 H new ATOM 0 HB2 LEU A 37 0.928 -12.183 13.004 1.00 0.57 H new ATOM 0 HB3 LEU A 37 2.078 -12.538 11.730 1.00 0.57 H new ATOM 0 HG LEU A 37 1.726 -14.968 12.107 1.00 1.99 H new ATOM 0 HD11 LEU A 37 -0.200 -15.729 13.444 1.00 2.65 H new ATOM 0 HD12 LEU A 37 1.028 -14.928 14.454 1.00 2.65 H new ATOM 0 HD13 LEU A 37 -0.462 -14.062 14.010 1.00 2.65 H new ATOM 0 HD21 LEU A 37 -0.575 -15.003 11.115 1.00 2.87 H new ATOM 0 HD22 LEU A 37 -0.805 -13.312 11.620 1.00 2.87 H new ATOM 0 HD23 LEU A 37 0.420 -13.716 10.395 1.00 2.87 H new ATOM 597 N MET A 38 4.564 -14.031 12.436 1.00 0.26 N ATOM 598 CA MET A 38 5.517 -15.026 11.982 1.00 0.38 C ATOM 599 C MET A 38 6.758 -14.999 12.854 1.00 0.38 C ATOM 600 O MET A 38 7.392 -16.028 13.042 1.00 0.47 O ATOM 601 CB MET A 38 5.856 -14.710 10.531 1.00 0.48 C ATOM 602 CG MET A 38 6.673 -15.787 9.821 1.00 0.70 C ATOM 603 SD MET A 38 6.601 -15.605 8.016 1.00 2.26 S ATOM 604 CE MET A 38 8.361 -15.637 7.602 1.00 2.35 C ATOM 0 H MET A 38 4.565 -13.197 11.849 1.00 0.26 H new ATOM 0 HA MET A 38 5.095 -16.028 12.053 1.00 0.38 H new ATOM 0 HB2 MET A 38 4.928 -14.554 9.980 1.00 0.48 H new ATOM 0 HB3 MET A 38 6.409 -13.771 10.497 1.00 0.48 H new ATOM 0 HG2 MET A 38 7.710 -15.733 10.151 1.00 0.70 H new ATOM 0 HG3 MET A 38 6.300 -16.772 10.103 1.00 0.70 H new ATOM 0 HE1 MET A 38 8.483 -15.535 6.524 1.00 2.35 H new ATOM 0 HE2 MET A 38 8.868 -14.813 8.104 1.00 2.35 H new ATOM 0 HE3 MET A 38 8.794 -16.582 7.928 1.00 2.35 H new ATOM 614 N GLU A 39 7.092 -13.836 13.418 1.00 0.41 N ATOM 615 CA GLU A 39 8.098 -13.803 14.480 1.00 0.59 C ATOM 616 C GLU A 39 7.657 -14.719 15.619 1.00 0.60 C ATOM 617 O GLU A 39 8.482 -15.420 16.198 1.00 0.76 O ATOM 618 CB GLU A 39 8.363 -12.358 14.932 1.00 0.81 C ATOM 619 CG GLU A 39 9.170 -12.177 16.225 1.00 1.31 C ATOM 620 CD GLU A 39 8.270 -11.853 17.424 1.00 3.03 C ATOM 621 OE1 GLU A 39 7.632 -10.775 17.382 1.00 3.91 O ATOM 622 OE2 GLU A 39 8.247 -12.665 18.374 1.00 4.24 O ATOM 0 H GLU A 39 6.695 -12.931 13.167 1.00 0.41 H new ATOM 0 HA GLU A 39 9.051 -14.179 14.108 1.00 0.59 H new ATOM 0 HB2 GLU A 39 8.887 -11.841 14.128 1.00 0.81 H new ATOM 0 HB3 GLU A 39 7.402 -11.859 15.058 1.00 0.81 H new ATOM 0 HG2 GLU A 39 9.734 -13.087 16.431 1.00 1.31 H new ATOM 0 HG3 GLU A 39 9.896 -11.375 16.090 1.00 1.31 H new ATOM 629 N ILE A 40 6.352 -14.759 15.905 1.00 0.52 N ATOM 630 CA ILE A 40 5.868 -15.589 17.001 1.00 0.60 C ATOM 631 C ILE A 40 5.887 -17.063 16.606 1.00 0.64 C ATOM 632 O ILE A 40 6.301 -17.912 17.394 1.00 0.77 O ATOM 633 CB ILE A 40 4.508 -15.084 17.525 1.00 0.61 C ATOM 634 CG1 ILE A 40 4.683 -14.655 18.992 1.00 0.70 C ATOM 635 CG2 ILE A 40 3.328 -16.062 17.414 1.00 0.65 C ATOM 636 CD1 ILE A 40 4.959 -15.839 19.932 1.00 0.86 C ATOM 0 H ILE A 40 5.631 -14.239 15.405 1.00 0.52 H new ATOM 0 HA ILE A 40 6.547 -15.502 17.849 1.00 0.60 H new ATOM 0 HB ILE A 40 4.233 -14.257 16.871 1.00 0.61 H new ATOM 0 HG12 ILE A 40 5.505 -13.943 19.061 1.00 0.70 H new ATOM 0 HG13 ILE A 40 3.783 -14.136 19.323 1.00 0.70 H new ATOM 0 HG21 ILE A 40 2.429 -15.594 17.814 1.00 0.65 H new ATOM 0 HG22 ILE A 40 3.167 -16.321 16.367 1.00 0.65 H new ATOM 0 HG23 ILE A 40 3.550 -16.966 17.982 1.00 0.65 H new ATOM 0 HD11 ILE A 40 5.073 -15.474 20.953 1.00 0.86 H new ATOM 0 HD12 ILE A 40 4.126 -16.540 19.888 1.00 0.86 H new ATOM 0 HD13 ILE A 40 5.874 -16.344 19.622 1.00 0.86 H new ATOM 648 N ILE A 41 5.443 -17.391 15.391 1.00 0.58 N ATOM 649 CA ILE A 41 5.576 -18.749 14.866 1.00 0.59 C ATOM 650 C ILE A 41 7.005 -18.909 14.330 1.00 0.61 C ATOM 651 O ILE A 41 7.235 -19.039 13.131 1.00 0.87 O ATOM 652 CB ILE A 41 4.466 -19.072 13.842 1.00 0.66 C ATOM 653 CG1 ILE A 41 3.095 -18.898 14.526 1.00 1.91 C ATOM 654 CG2 ILE A 41 4.578 -20.517 13.319 1.00 1.85 C ATOM 655 CD1 ILE A 41 1.894 -19.157 13.611 1.00 2.59 C ATOM 0 H ILE A 41 4.989 -16.736 14.754 1.00 0.58 H new ATOM 0 HA ILE A 41 5.430 -19.490 15.652 1.00 0.59 H new ATOM 0 HB ILE A 41 4.574 -18.393 12.996 1.00 0.66 H new ATOM 0 HG12 ILE A 41 3.039 -19.575 15.379 1.00 1.91 H new ATOM 0 HG13 ILE A 41 3.025 -17.884 14.919 1.00 1.91 H new ATOM 0 HG21 ILE A 41 3.780 -20.707 12.601 1.00 1.85 H new ATOM 0 HG22 ILE A 41 5.544 -20.654 12.833 1.00 1.85 H new ATOM 0 HG23 ILE A 41 4.489 -21.214 14.153 1.00 1.85 H new ATOM 0 HD11 ILE A 41 0.971 -19.012 14.172 1.00 2.59 H new ATOM 0 HD12 ILE A 41 1.920 -18.463 12.771 1.00 2.59 H new ATOM 0 HD13 ILE A 41 1.935 -20.180 13.238 1.00 2.59 H new