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= -0.0574 X(o=-0.057,f=0) USER MOD Single : A 21 MET CE :methyl -162:sc= -0.556 (180deg=-1.55) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 29 GLN : amide:sc= -0.0567 X(o=-0.057,f=-0.0026) USER MOD Single : A 30 GLN : amide:sc= -0.0351 X(o=-0.035,f=-0.29) USER MOD Single : A 32 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.14) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0295 (180deg=-0.47) USER MOD Single : A 38 MET CE :methyl -157:sc= -0.0567 (180deg=-0.4) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.267 10.546 -12.468 1.00 0.46 N ATOM 187 CA HIS A 13 -1.273 11.066 -11.544 1.00 0.51 C ATOM 188 C HIS A 13 -1.542 10.538 -10.131 1.00 0.48 C ATOM 189 O HIS A 13 -0.674 9.932 -9.502 1.00 0.50 O ATOM 190 CB HIS A 13 -1.267 12.597 -11.629 1.00 0.65 C ATOM 191 CG HIS A 13 -0.151 13.286 -10.884 1.00 1.32 C ATOM 192 ND1 HIS A 13 -0.050 14.647 -10.699 1.00 2.74 N ATOM 193 CD2 HIS A 13 0.958 12.709 -10.319 1.00 1.86 C ATOM 194 CE1 HIS A 13 1.094 14.882 -10.033 1.00 2.95 C ATOM 195 NE2 HIS A 13 1.744 13.735 -9.786 1.00 2.32 N ATOM 0 HA HIS A 13 -0.275 10.721 -11.813 1.00 0.51 H new ATOM 0 HB2 HIS A 13 -1.211 12.885 -12.679 1.00 0.65 H new ATOM 0 HB3 HIS A 13 -2.218 12.968 -11.247 1.00 0.65 H new ATOM 0 HD2 HIS A 13 1.183 11.653 -10.291 1.00 1.86 H new ATOM 0 HE1 HIS A 13 1.442 15.861 -9.737 1.00 2.95 H new ATOM 0 HE2 HIS A 13 2.637 13.632 -9.304 1.00 2.32 H new ATOM 203 N LEU A 14 -2.767 10.726 -9.644 1.00 0.48 N ATOM 204 CA LEU A 14 -3.169 10.388 -8.286 1.00 0.50 C ATOM 205 C LEU A 14 -3.287 8.882 -8.082 1.00 0.50 C ATOM 206 O LEU A 14 -3.454 8.443 -6.952 1.00 0.53 O ATOM 207 CB LEU A 14 -4.440 11.166 -7.881 1.00 0.57 C ATOM 208 CG LEU A 14 -5.782 10.404 -7.953 1.00 1.94 C ATOM 209 CD1 LEU A 14 -6.086 9.579 -6.693 1.00 2.72 C ATOM 210 CD2 LEU A 14 -6.926 11.407 -8.134 1.00 2.84 C ATOM 0 H LEU A 14 -3.523 11.127 -10.198 1.00 0.48 H new ATOM 0 HA LEU A 14 -2.379 10.707 -7.607 1.00 0.50 H new ATOM 0 HB2 LEU A 14 -4.308 11.523 -6.860 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -4.516 12.047 -8.519 1.00 0.57 H new ATOM 0 HG LEU A 14 -5.697 9.717 -8.795 1.00 1.94 H new ATOM 0 HD11 LEU A 14 -7.043 9.071 -6.813 1.00 2.72 H new ATOM 0 HD12 LEU A 14 -5.299 8.840 -6.543 1.00 2.72 H new ATOM 0 HD13 LEU A 14 -6.132 10.240 -5.828 1.00 2.72 H new ATOM 0 HD21 LEU A 14 -7.874 10.872 -8.185 1.00 2.84 H new ATOM 0 HD22 LEU A 14 -6.943 12.096 -7.289 1.00 2.84 H new ATOM 0 HD23 LEU A 14 -6.776 11.968 -9.056 1.00 2.84 H new ATOM 235 N ARG A 16 -0.763 7.086 -8.218 1.00 0.54 N ATOM 236 CA ARG A 16 0.371 6.808 -7.352 1.00 0.62 C ATOM 237 C ARG A 16 0.014 7.047 -5.880 1.00 0.76 C ATOM 238 O ARG A 16 0.608 6.447 -5.001 1.00 1.44 O ATOM 239 CB ARG A 16 1.625 7.561 -7.819 1.00 0.63 C ATOM 240 CG ARG A 16 2.498 6.683 -8.730 1.00 0.72 C ATOM 241 CD ARG A 16 1.762 6.102 -9.944 1.00 0.73 C ATOM 242 NE ARG A 16 2.709 5.454 -10.865 1.00 1.01 N ATOM 243 CZ ARG A 16 2.393 4.654 -11.892 1.00 1.64 C ATOM 244 NH1 ARG A 16 1.121 4.325 -12.122 1.00 2.46 N ATOM 245 NH2 ARG A 16 3.352 4.184 -12.693 1.00 1.88 N ATOM 0 HA ARG A 16 0.619 5.749 -7.428 1.00 0.62 H new ATOM 0 HB2 ARG A 16 1.331 8.464 -8.354 1.00 0.63 H new ATOM 0 HB3 ARG A 16 2.205 7.878 -6.952 1.00 0.63 H new ATOM 0 HG2 ARG A 16 3.344 7.274 -9.082 1.00 0.72 H new ATOM 0 HG3 ARG A 16 2.906 5.862 -8.140 1.00 0.72 H new ATOM 0 HD2 ARG A 16 1.017 5.379 -9.612 1.00 0.73 H new ATOM 0 HD3 ARG A 16 1.226 6.896 -10.465 1.00 0.73 H new ATOM 0 HE ARG A 16 3.701 5.631 -10.706 1.00 1.01 H new ATOM 0 HH11 ARG A 16 0.384 4.683 -11.515 1.00 2.46 H new ATOM 0 HH12 ARG A 16 0.885 3.716 -12.905 1.00 2.46 H new ATOM 0 HH21 ARG A 16 4.326 4.434 -12.523 1.00 1.88 H new ATOM 0 HH22 ARG A 16 3.110 3.575 -13.475 1.00 1.88 H new ATOM 259 N GLU A 17 -1.017 7.820 -5.567 1.00 0.34 N ATOM 260 CA GLU A 17 -1.548 7.878 -4.235 1.00 0.43 C ATOM 261 C GLU A 17 -2.408 6.629 -4.021 1.00 0.48 C ATOM 262 O GLU A 17 -2.088 5.764 -3.209 1.00 0.51 O ATOM 263 CB GLU A 17 -2.329 9.179 -4.067 1.00 0.60 C ATOM 264 CG GLU A 17 -1.585 10.248 -3.250 1.00 0.46 C ATOM 265 CD GLU A 17 -0.875 11.270 -4.139 1.00 1.85 C ATOM 266 OE1 GLU A 17 -1.590 11.957 -4.902 1.00 2.82 O ATOM 267 OE2 GLU A 17 0.367 11.356 -4.031 1.00 3.19 O ATOM 0 H GLU A 17 -1.500 8.419 -6.237 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.764 7.882 -3.478 1.00 0.43 H new ATOM 0 HB2 GLU A 17 -2.559 9.583 -5.053 1.00 0.60 H new ATOM 0 HB3 GLU A 17 -3.280 8.961 -3.582 1.00 0.60 H new ATOM 0 HG2 GLU A 17 -2.293 10.764 -2.601 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -0.854 9.764 -2.603 1.00 0.46 H new ATOM 274 N VAL A 18 -3.499 6.462 -4.762 1.00 0.51 N ATOM 275 CA VAL A 18 -4.500 5.495 -4.320 1.00 0.56 C ATOM 276 C VAL A 18 -4.110 4.054 -4.659 1.00 0.56 C ATOM 277 O VAL A 18 -4.826 3.118 -4.318 1.00 0.64 O ATOM 278 CB VAL A 18 -5.891 5.867 -4.881 1.00 0.65 C ATOM 279 CG1 VAL A 18 -6.454 4.950 -5.981 1.00 0.68 C ATOM 280 CG2 VAL A 18 -6.925 5.875 -3.759 1.00 0.77 C ATOM 0 H VAL A 18 -3.709 6.956 -5.629 1.00 0.51 H new ATOM 0 HA VAL A 18 -4.549 5.542 -3.232 1.00 0.56 H new ATOM 0 HB VAL A 18 -5.722 6.845 -5.332 1.00 0.65 H new ATOM 0 HG11 VAL A 18 -7.433 5.314 -6.292 1.00 0.68 H new ATOM 0 HG12 VAL A 18 -5.778 4.950 -6.836 1.00 0.68 H new ATOM 0 HG13 VAL A 18 -6.550 3.935 -5.595 1.00 0.68 H new ATOM 0 HG21 VAL A 18 -7.901 6.138 -4.166 1.00 0.77 H new ATOM 0 HG22 VAL A 18 -6.976 4.886 -3.304 1.00 0.77 H new ATOM 0 HG23 VAL A 18 -6.637 6.607 -3.004 1.00 0.77 H new ATOM 290 N LEU A 19 -2.970 3.870 -5.320 1.00 0.48 N ATOM 291 CA LEU A 19 -2.456 2.600 -5.774 1.00 0.51 C ATOM 292 C LEU A 19 -1.058 2.378 -5.231 1.00 0.49 C ATOM 293 O LEU A 19 -0.810 1.317 -4.685 1.00 0.51 O ATOM 294 CB LEU A 19 -2.528 2.528 -7.301 1.00 0.53 C ATOM 295 CG LEU A 19 -2.489 1.089 -7.825 1.00 0.65 C ATOM 296 CD1 LEU A 19 -3.433 0.949 -9.020 1.00 0.76 C ATOM 297 CD2 LEU A 19 -1.070 0.723 -8.272 1.00 0.77 C ATOM 0 H LEU A 19 -2.356 4.648 -5.561 1.00 0.48 H new ATOM 0 HA LEU A 19 -3.071 1.787 -5.389 1.00 0.51 H new ATOM 0 HB2 LEU A 19 -3.445 3.010 -7.641 1.00 0.53 H new ATOM 0 HB3 LEU A 19 -1.696 3.089 -7.727 1.00 0.53 H new ATOM 0 HG LEU A 19 -2.800 0.420 -7.022 1.00 0.65 H new ATOM 0 HD11 LEU A 19 -3.402 -0.076 -9.390 1.00 0.76 H new ATOM 0 HD12 LEU A 19 -4.449 1.193 -8.711 1.00 0.76 H new ATOM 0 HD13 LEU A 19 -3.121 1.630 -9.812 1.00 0.76 H new ATOM 0 HD21 LEU A 19 -1.058 -0.302 -8.642 1.00 0.77 H new ATOM 0 HD22 LEU A 19 -0.753 1.399 -9.066 1.00 0.77 H new ATOM 0 HD23 LEU A 19 -0.388 0.812 -7.426 1.00 0.77 H new ATOM 309 N GLU A 20 -0.133 3.329 -5.342 1.00 0.49 N ATOM 310 CA GLU A 20 1.177 3.143 -4.737 1.00 0.51 C ATOM 311 C GLU A 20 1.067 3.317 -3.232 1.00 0.44 C ATOM 312 O GLU A 20 1.588 2.490 -2.495 1.00 0.42 O ATOM 313 CB GLU A 20 2.245 4.075 -5.317 1.00 0.60 C ATOM 314 CG GLU A 20 3.635 3.439 -5.286 1.00 0.73 C ATOM 315 CD GLU A 20 4.696 4.459 -5.702 1.00 1.70 C ATOM 316 OE1 GLU A 20 4.771 4.737 -6.921 1.00 2.86 O ATOM 317 OE2 GLU A 20 5.409 4.951 -4.801 1.00 2.60 O ATOM 0 H GLU A 20 -0.263 4.214 -5.833 1.00 0.49 H new ATOM 0 HA GLU A 20 1.505 2.130 -4.971 1.00 0.51 H new ATOM 0 HB2 GLU A 20 1.985 4.330 -6.345 1.00 0.60 H new ATOM 0 HB3 GLU A 20 2.259 5.007 -4.752 1.00 0.60 H new ATOM 0 HG2 GLU A 20 3.850 3.069 -4.284 1.00 0.73 H new ATOM 0 HG3 GLU A 20 3.664 2.580 -5.956 1.00 0.73 H new ATOM 324 N MET A 21 0.375 4.356 -2.753 1.00 0.44 N ATOM 325 CA MET A 21 0.235 4.550 -1.317 1.00 0.43 C ATOM 326 C MET A 21 -0.619 3.432 -0.757 1.00 0.43 C ATOM 327 O MET A 21 -0.265 2.845 0.252 1.00 0.42 O ATOM 328 CB MET A 21 -0.407 5.889 -0.949 1.00 0.48 C ATOM 329 CG MET A 21 0.358 6.557 0.197 1.00 0.57 C ATOM 330 SD MET A 21 -0.500 7.894 1.085 1.00 2.14 S ATOM 331 CE MET A 21 -1.824 8.338 -0.070 1.00 2.66 C ATOM 0 H MET A 21 -0.086 5.059 -3.330 1.00 0.44 H new ATOM 0 HA MET A 21 1.239 4.546 -0.892 1.00 0.43 H new ATOM 0 HB2 MET A 21 -0.416 6.546 -1.819 1.00 0.48 H new ATOM 0 HB3 MET A 21 -1.446 5.733 -0.658 1.00 0.48 H new ATOM 0 HG2 MET A 21 0.628 5.787 0.920 1.00 0.57 H new ATOM 0 HG3 MET A 21 1.289 6.958 -0.204 1.00 0.57 H new ATOM 0 HE1 MET A 21 -2.214 9.323 0.185 1.00 2.66 H new ATOM 0 HE2 MET A 21 -1.430 8.356 -1.086 1.00 2.66 H new ATOM 0 HE3 MET A 21 -2.626 7.602 -0.005 1.00 2.66 H new ATOM 341 N ALA A 22 -1.754 3.141 -1.394 1.00 0.45 N ATOM 342 CA ALA A 22 -2.616 2.080 -0.885 1.00 0.46 C ATOM 343 C ALA A 22 -1.868 0.748 -0.851 1.00 0.42 C ATOM 344 O ALA A 22 -1.930 0.017 0.135 1.00 0.41 O ATOM 345 CB ALA A 22 -3.887 1.955 -1.720 1.00 0.52 C ATOM 0 H ALA A 22 -2.088 3.609 -2.236 1.00 0.45 H new ATOM 0 HA ALA A 22 -2.904 2.343 0.133 1.00 0.46 H new ATOM 0 HB1 ALA A 22 -4.510 1.156 -1.317 1.00 0.52 H new ATOM 0 HB2 ALA A 22 -4.437 2.895 -1.688 1.00 0.52 H new ATOM 0 HB3 ALA A 22 -3.623 1.724 -2.752 1.00 0.52 H new ATOM 351 N ARG A 23 -1.164 0.408 -1.935 1.00 0.43 N ATOM 352 CA ARG A 23 -0.492 -0.884 -1.996 1.00 0.44 C ATOM 353 C ARG A 23 0.675 -0.928 -1.029 1.00 0.40 C ATOM 354 O ARG A 23 0.971 -1.991 -0.508 1.00 0.41 O ATOM 355 CB ARG A 23 -0.003 -1.219 -3.403 1.00 0.56 C ATOM 356 CG ARG A 23 -1.191 -1.528 -4.320 1.00 1.95 C ATOM 357 CD ARG A 23 -0.734 -1.576 -5.779 1.00 2.20 C ATOM 358 NE ARG A 23 -0.096 -2.853 -6.127 1.00 2.01 N ATOM 359 CZ ARG A 23 -0.761 -3.980 -6.416 1.00 2.91 C ATOM 360 NH1 ARG A 23 -2.091 -4.013 -6.326 1.00 4.15 N ATOM 361 NH2 ARG A 23 -0.096 -5.070 -6.799 1.00 3.40 N ATOM 0 H ARG A 23 -1.048 0.996 -2.761 1.00 0.43 H new ATOM 0 HA ARG A 23 -1.231 -1.633 -1.712 1.00 0.44 H new ATOM 0 HB2 ARG A 23 0.568 -0.382 -3.806 1.00 0.56 H new ATOM 0 HB3 ARG A 23 0.670 -2.076 -3.367 1.00 0.56 H new ATOM 0 HG2 ARG A 23 -1.638 -2.482 -4.040 1.00 1.95 H new ATOM 0 HG3 ARG A 23 -1.962 -0.767 -4.198 1.00 1.95 H new ATOM 0 HD2 ARG A 23 -1.592 -1.413 -6.431 1.00 2.20 H new ATOM 0 HD3 ARG A 23 -0.034 -0.761 -5.964 1.00 2.20 H new ATOM 0 HE ARG A 23 0.923 -2.884 -6.150 1.00 2.01 H new ATOM 0 HH11 ARG A 23 -2.603 -3.180 -6.037 1.00 4.15 H new ATOM 0 HH12 ARG A 23 -2.596 -4.871 -6.546 1.00 4.15 H new ATOM 0 HH21 ARG A 23 0.921 -5.047 -6.873 1.00 3.40 H new ATOM 0 HH22 ARG A 23 -0.604 -5.927 -7.018 1.00 3.40 H new ATOM 375 N ALA A 24 1.356 0.191 -0.809 1.00 0.38 N ATOM 376 CA ALA A 24 2.465 0.290 0.112 1.00 0.37 C ATOM 377 C ALA A 24 1.964 0.052 1.521 1.00 0.37 C ATOM 378 O ALA A 24 2.499 -0.799 2.208 1.00 0.40 O ATOM 379 CB ALA A 24 3.136 1.658 0.012 1.00 0.39 C ATOM 0 H ALA A 24 1.142 1.070 -1.280 1.00 0.38 H new ATOM 0 HA ALA A 24 3.208 -0.465 -0.145 1.00 0.37 H new ATOM 0 HB1 ALA A 24 3.968 1.708 0.715 1.00 0.39 H new ATOM 0 HB2 ALA A 24 3.508 1.807 -1.002 1.00 0.39 H new ATOM 0 HB3 ALA A 24 2.412 2.437 0.251 1.00 0.39 H new ATOM 385 N GLU A 25 0.931 0.775 1.947 1.00 0.36 N ATOM 386 CA GLU A 25 0.328 0.662 3.265 1.00 0.39 C ATOM 387 C GLU A 25 -0.187 -0.758 3.476 1.00 0.38 C ATOM 388 O GLU A 25 -0.135 -1.287 4.576 1.00 0.39 O ATOM 389 CB GLU A 25 -0.798 1.693 3.412 1.00 0.46 C ATOM 390 CG GLU A 25 -1.205 1.922 4.872 1.00 0.57 C ATOM 391 CD GLU A 25 -0.145 2.719 5.637 1.00 2.35 C ATOM 392 OE1 GLU A 25 0.909 2.120 5.950 1.00 3.97 O ATOM 393 OE2 GLU A 25 -0.397 3.918 5.887 1.00 3.08 O ATOM 0 H GLU A 25 0.479 1.478 1.362 1.00 0.36 H new ATOM 0 HA GLU A 25 1.076 0.868 4.031 1.00 0.39 H new ATOM 0 HB2 GLU A 25 -0.478 2.639 2.976 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -1.667 1.359 2.845 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -2.155 2.455 4.906 1.00 0.57 H new ATOM 0 HG3 GLU A 25 -1.361 0.961 5.361 1.00 0.57 H new ATOM 400 N GLN A 26 -0.658 -1.414 2.420 1.00 0.39 N ATOM 401 CA GLN A 26 -1.021 -2.814 2.471 1.00 0.43 C ATOM 402 C GLN A 26 0.210 -3.685 2.658 1.00 0.36 C ATOM 403 O GLN A 26 0.205 -4.585 3.491 1.00 0.36 O ATOM 404 CB GLN A 26 -1.820 -3.197 1.221 1.00 0.54 C ATOM 405 CG GLN A 26 -2.065 -4.709 1.100 1.00 0.66 C ATOM 406 CD GLN A 26 -2.904 -5.055 -0.129 1.00 1.65 C ATOM 407 OE1 GLN A 26 -2.822 -4.407 -1.166 1.00 2.89 O ATOM 408 NE2 GLN A 26 -3.716 -6.101 -0.044 1.00 2.34 N ATOM 0 H GLN A 26 -0.797 -0.983 1.506 1.00 0.39 H new ATOM 0 HA GLN A 26 -1.662 -2.985 3.336 1.00 0.43 H new ATOM 0 HB2 GLN A 26 -2.779 -2.680 1.238 1.00 0.54 H new ATOM 0 HB3 GLN A 26 -1.287 -2.850 0.336 1.00 0.54 H new ATOM 0 HG2 GLN A 26 -1.108 -5.228 1.044 1.00 0.66 H new ATOM 0 HG3 GLN A 26 -2.570 -5.068 1.997 1.00 0.66 H new ATOM 0 HE21 GLN A 26 -3.775 -6.632 0.825 1.00 2.34 H new ATOM 0 HE22 GLN A 26 -4.281 -6.374 -0.848 1.00 2.34 H new ATOM 417 N LEU A 27 1.270 -3.451 1.889 1.00 0.36 N ATOM 418 CA LEU A 27 2.468 -4.263 1.978 1.00 0.36 C ATOM 419 C LEU A 27 3.197 -3.970 3.284 1.00 0.34 C ATOM 420 O LEU A 27 3.967 -4.799 3.748 1.00 0.38 O ATOM 421 CB LEU A 27 3.352 -3.990 0.751 1.00 0.44 C ATOM 422 CG LEU A 27 3.163 -5.073 -0.331 1.00 0.63 C ATOM 423 CD1 LEU A 27 2.933 -4.469 -1.718 1.00 0.94 C ATOM 424 CD2 LEU A 27 4.395 -5.980 -0.388 1.00 1.09 C ATOM 0 H LEU A 27 1.318 -2.703 1.198 1.00 0.36 H new ATOM 0 HA LEU A 27 2.209 -5.322 1.981 1.00 0.36 H new ATOM 0 HB2 LEU A 27 3.109 -3.012 0.336 1.00 0.44 H new ATOM 0 HB3 LEU A 27 4.398 -3.956 1.055 1.00 0.44 H new ATOM 0 HG LEU A 27 2.278 -5.647 -0.055 1.00 0.63 H new ATOM 0 HD11 LEU A 27 2.805 -5.269 -2.447 1.00 0.94 H new ATOM 0 HD12 LEU A 27 2.037 -3.848 -1.700 1.00 0.94 H new ATOM 0 HD13 LEU A 27 3.792 -3.859 -1.996 1.00 0.94 H new ATOM 0 HD21 LEU A 27 4.251 -6.741 -1.155 1.00 1.09 H new ATOM 0 HD22 LEU A 27 5.275 -5.384 -0.629 1.00 1.09 H new ATOM 0 HD23 LEU A 27 4.537 -6.462 0.579 1.00 1.09 H new ATOM 436 N ALA A 28 2.954 -2.814 3.896 1.00 0.32 N ATOM 437 CA ALA A 28 3.682 -2.334 5.055 1.00 0.35 C ATOM 438 C ALA A 28 2.989 -2.877 6.290 1.00 0.31 C ATOM 439 O ALA A 28 3.608 -3.503 7.145 1.00 0.31 O ATOM 440 CB ALA A 28 3.715 -0.803 5.069 1.00 0.42 C ATOM 0 H ALA A 28 2.224 -2.172 3.587 1.00 0.32 H new ATOM 0 HA ALA A 28 4.716 -2.677 5.028 1.00 0.35 H new ATOM 0 HB1 ALA A 28 4.265 -0.459 5.945 1.00 0.42 H new ATOM 0 HB2 ALA A 28 4.207 -0.441 4.166 1.00 0.42 H new ATOM 0 HB3 ALA A 28 2.696 -0.417 5.106 1.00 0.42 H new ATOM 446 N GLN A 29 1.674 -2.700 6.347 1.00 0.33 N ATOM 447 CA GLN A 29 0.835 -3.326 7.343 1.00 0.37 C ATOM 448 C GLN A 29 1.025 -4.834 7.282 1.00 0.32 C ATOM 449 O GLN A 29 1.060 -5.478 8.325 1.00 0.31 O ATOM 450 CB GLN A 29 -0.627 -2.907 7.146 1.00 0.48 C ATOM 451 CG GLN A 29 -1.576 -3.493 8.204 1.00 0.56 C ATOM 452 CD GLN A 29 -2.332 -4.721 7.697 1.00 2.23 C ATOM 453 OE1 GLN A 29 -3.408 -4.609 7.127 1.00 3.38 O ATOM 454 NE2 GLN A 29 -1.798 -5.920 7.892 1.00 3.52 N ATOM 0 H GLN A 29 1.162 -2.110 5.692 1.00 0.33 H new ATOM 0 HA GLN A 29 1.123 -2.995 8.341 1.00 0.37 H new ATOM 0 HB2 GLN A 29 -0.692 -1.819 7.172 1.00 0.48 H new ATOM 0 HB3 GLN A 29 -0.958 -3.223 6.157 1.00 0.48 H new ATOM 0 HG2 GLN A 29 -1.003 -3.764 9.091 1.00 0.56 H new ATOM 0 HG3 GLN A 29 -2.292 -2.729 8.508 1.00 0.56 H new ATOM 0 HE21 GLN A 29 -0.900 -6.007 8.368 1.00 3.52 H new ATOM 0 HE22 GLN A 29 -2.285 -6.755 7.566 1.00 3.52 H new ATOM 463 N GLN A 30 1.136 -5.432 6.094 1.00 0.32 N ATOM 464 CA GLN A 30 1.260 -6.875 6.000 1.00 0.33 C ATOM 465 C GLN A 30 2.696 -7.313 6.244 1.00 0.33 C ATOM 466 O GLN A 30 2.926 -8.443 6.630 1.00 0.69 O ATOM 467 CB GLN A 30 0.715 -7.398 4.668 1.00 0.56 C ATOM 468 CG GLN A 30 0.365 -8.895 4.772 1.00 0.72 C ATOM 469 CD GLN A 30 1.001 -9.758 3.684 1.00 2.58 C ATOM 470 OE1 GLN A 30 2.148 -9.566 3.301 1.00 4.16 O ATOM 471 NE2 GLN A 30 0.275 -10.751 3.185 1.00 3.05 N ATOM 0 H GLN A 30 1.142 -4.942 5.200 1.00 0.32 H new ATOM 0 HA GLN A 30 0.648 -7.319 6.785 1.00 0.33 H new ATOM 0 HB2 GLN A 30 -0.172 -6.831 4.385 1.00 0.56 H new ATOM 0 HB3 GLN A 30 1.455 -7.246 3.882 1.00 0.56 H new ATOM 0 HG2 GLN A 30 0.682 -9.265 5.747 1.00 0.72 H new ATOM 0 HG3 GLN A 30 -0.718 -9.009 4.725 1.00 0.72 H new ATOM 0 HE21 GLN A 30 -0.679 -10.900 3.513 1.00 3.05 H new ATOM 0 HE22 GLN A 30 0.671 -11.365 2.474 1.00 3.05 H new ATOM 480 N ALA A 31 3.665 -6.424 6.087 1.00 0.27 N ATOM 481 CA ALA A 31 5.065 -6.701 6.344 1.00 0.30 C ATOM 482 C ALA A 31 5.291 -6.780 7.842 1.00 0.28 C ATOM 483 O ALA A 31 5.864 -7.741 8.330 1.00 0.32 O ATOM 484 CB ALA A 31 5.949 -5.610 5.740 1.00 0.33 C ATOM 0 H ALA A 31 3.493 -5.470 5.770 1.00 0.27 H new ATOM 0 HA ALA A 31 5.330 -7.652 5.881 1.00 0.30 H new ATOM 0 HB1 ALA A 31 6.996 -5.836 5.943 1.00 0.33 H new ATOM 0 HB2 ALA A 31 5.790 -5.568 4.663 1.00 0.33 H new ATOM 0 HB3 ALA A 31 5.693 -4.647 6.183 1.00 0.33 H new ATOM 490 N HIS A 32 4.864 -5.763 8.585 1.00 0.28 N ATOM 491 CA HIS A 32 5.093 -5.662 10.008 1.00 0.29 C ATOM 492 C HIS A 32 4.111 -6.553 10.736 1.00 0.27 C ATOM 493 O HIS A 32 4.472 -7.142 11.744 1.00 0.28 O ATOM 494 CB HIS A 32 4.963 -4.212 10.488 1.00 0.38 C ATOM 495 CG HIS A 32 6.171 -3.751 11.266 1.00 0.53 C ATOM 496 ND1 HIS A 32 6.720 -2.488 11.239 1.00 0.93 N ATOM 497 CD2 HIS A 32 6.935 -4.516 12.110 1.00 0.92 C ATOM 498 CE1 HIS A 32 7.801 -2.502 12.041 1.00 0.89 C ATOM 499 NE2 HIS A 32 7.979 -3.719 12.583 1.00 0.85 N ATOM 0 H HIS A 32 4.341 -4.976 8.201 1.00 0.28 H new ATOM 0 HA HIS A 32 6.110 -5.989 10.225 1.00 0.29 H new ATOM 0 HB2 HIS A 32 4.818 -3.559 9.627 1.00 0.38 H new ATOM 0 HB3 HIS A 32 4.075 -4.118 11.113 1.00 0.38 H new ATOM 0 HD2 HIS A 32 6.760 -5.551 12.364 1.00 0.92 H new ATOM 0 HE1 HIS A 32 8.439 -1.650 12.224 1.00 0.89 H new ATOM 0 HE2 HIS A 32 8.728 -4.004 13.214 1.00 0.85 H new ATOM 507 N SER A 33 2.876 -6.662 10.246 1.00 0.36 N ATOM 508 CA SER A 33 1.940 -7.626 10.804 1.00 0.44 C ATOM 509 C SER A 33 2.480 -9.029 10.575 1.00 0.41 C ATOM 510 O SER A 33 2.641 -9.785 11.527 1.00 0.39 O ATOM 511 CB SER A 33 0.525 -7.442 10.251 1.00 0.57 C ATOM 512 OG SER A 33 -0.389 -8.241 10.969 1.00 0.73 O ATOM 0 H SER A 33 2.509 -6.103 9.476 1.00 0.36 H new ATOM 0 HA SER A 33 1.852 -7.458 11.877 1.00 0.44 H new ATOM 0 HB2 SER A 33 0.234 -6.394 10.319 1.00 0.57 H new ATOM 0 HB3 SER A 33 0.502 -7.711 9.195 1.00 0.57 H new ATOM 0 HG SER A 33 -1.290 -8.113 10.607 1.00 0.73 H new ATOM 518 N ASN A 34 2.825 -9.376 9.334 1.00 0.45 N ATOM 519 CA ASN A 34 3.316 -10.728 9.057 1.00 0.51 C ATOM 520 C ASN A 34 4.601 -10.998 9.830 1.00 0.44 C ATOM 521 O ASN A 34 4.772 -12.060 10.398 1.00 0.49 O ATOM 522 CB ASN A 34 3.513 -10.968 7.554 1.00 0.63 C ATOM 523 CG ASN A 34 3.873 -12.403 7.204 1.00 1.08 C ATOM 524 OD1 ASN A 34 3.653 -13.328 7.974 1.00 1.61 O ATOM 525 ND2 ASN A 34 4.398 -12.614 6.005 1.00 1.56 N ATOM 0 H ASN A 34 2.776 -8.759 8.523 1.00 0.45 H new ATOM 0 HA ASN A 34 2.556 -11.432 9.395 1.00 0.51 H new ATOM 0 HB2 ASN A 34 2.598 -10.694 7.029 1.00 0.63 H new ATOM 0 HB3 ASN A 34 4.299 -10.307 7.190 1.00 0.63 H new ATOM 0 HD21 ASN A 34 4.627 -13.563 5.708 1.00 1.56 H new ATOM 0 HD22 ASN A 34 4.573 -11.828 5.379 1.00 1.56 H new ATOM 532 N ARG A 35 5.503 -10.025 9.910 1.00 0.38 N ATOM 533 CA ARG A 35 6.769 -10.137 10.598 1.00 0.43 C ATOM 534 C ARG A 35 6.516 -10.337 12.066 1.00 0.37 C ATOM 535 O ARG A 35 7.217 -11.126 12.658 1.00 0.40 O ATOM 536 CB ARG A 35 7.670 -8.905 10.375 1.00 0.50 C ATOM 537 CG ARG A 35 9.021 -9.037 11.105 1.00 1.76 C ATOM 538 CD ARG A 35 9.684 -7.685 11.395 1.00 2.39 C ATOM 539 NE ARG A 35 10.498 -7.778 12.619 1.00 3.33 N ATOM 540 CZ ARG A 35 11.308 -6.833 13.105 1.00 4.05 C ATOM 541 NH1 ARG A 35 11.487 -5.695 12.437 1.00 4.08 N ATOM 542 NH2 ARG A 35 11.935 -7.035 14.266 1.00 5.26 N ATOM 0 H ARG A 35 5.361 -9.110 9.481 1.00 0.38 H new ATOM 0 HA ARG A 35 7.300 -10.995 10.187 1.00 0.43 H new ATOM 0 HB2 ARG A 35 7.846 -8.773 9.307 1.00 0.50 H new ATOM 0 HB3 ARG A 35 7.155 -8.011 10.726 1.00 0.50 H new ATOM 0 HG2 ARG A 35 8.869 -9.569 12.044 1.00 1.76 H new ATOM 0 HG3 ARG A 35 9.696 -9.643 10.501 1.00 1.76 H new ATOM 0 HD2 ARG A 35 10.310 -7.389 10.553 1.00 2.39 H new ATOM 0 HD3 ARG A 35 8.922 -6.914 11.512 1.00 2.39 H new ATOM 0 HE ARG A 35 10.437 -8.649 13.147 1.00 3.33 H new ATOM 0 HH11 ARG A 35 11.005 -5.542 11.551 1.00 4.08 H new ATOM 0 HH12 ARG A 35 12.106 -4.976 12.811 1.00 4.08 H new ATOM 0 HH21 ARG A 35 11.794 -7.907 14.777 1.00 5.26 H new ATOM 0 HH22 ARG A 35 12.555 -6.318 14.643 1.00 5.26 H new ATOM 556 N LYS A 36 5.600 -9.610 12.693 1.00 0.40 N ATOM 557 CA LYS A 36 5.435 -9.718 14.135 1.00 0.45 C ATOM 558 C LYS A 36 4.758 -11.032 14.492 1.00 0.35 C ATOM 559 O LYS A 36 5.104 -11.701 15.456 1.00 0.39 O ATOM 560 CB LYS A 36 4.681 -8.521 14.697 1.00 0.61 C ATOM 561 CG LYS A 36 5.177 -8.209 16.116 1.00 0.70 C ATOM 562 CD LYS A 36 4.489 -6.993 16.753 1.00 1.34 C ATOM 563 CE LYS A 36 3.253 -7.370 17.578 1.00 2.14 C ATOM 564 NZ LYS A 36 2.129 -7.854 16.750 1.00 3.57 N ATOM 0 H LYS A 36 4.971 -8.951 12.235 1.00 0.40 H new ATOM 0 HA LYS A 36 6.422 -9.714 14.597 1.00 0.45 H new ATOM 0 HB2 LYS A 36 4.826 -7.654 14.053 1.00 0.61 H new ATOM 0 HB3 LYS A 36 3.611 -8.730 14.714 1.00 0.61 H new ATOM 0 HG2 LYS A 36 5.014 -9.081 16.749 1.00 0.70 H new ATOM 0 HG3 LYS A 36 6.252 -8.033 16.086 1.00 0.70 H new ATOM 0 HD2 LYS A 36 5.202 -6.473 17.393 1.00 1.34 H new ATOM 0 HD3 LYS A 36 4.197 -6.295 15.968 1.00 1.34 H new ATOM 0 HE2 LYS A 36 3.525 -8.142 18.297 1.00 2.14 H new ATOM 0 HE3 LYS A 36 2.927 -6.502 18.151 1.00 2.14 H new ATOM 0 HZ1 LYS A 36 1.252 -7.835 17.309 1.00 3.57 H new ATOM 0 HZ2 LYS A 36 2.022 -7.240 15.917 1.00 3.57 H new ATOM 0 HZ3 LYS A 36 2.321 -8.828 16.440 1.00 3.57 H new ATOM 578 N LEU A 37 3.741 -11.382 13.715 1.00 0.35 N ATOM 579 CA LEU A 37 2.946 -12.581 13.947 1.00 0.42 C ATOM 580 C LEU A 37 3.808 -13.818 13.708 1.00 0.39 C ATOM 581 O LEU A 37 3.798 -14.763 14.487 1.00 0.53 O ATOM 582 CB LEU A 37 1.699 -12.568 13.047 1.00 0.53 C ATOM 583 CG LEU A 37 0.696 -11.454 13.405 1.00 2.00 C ATOM 584 CD1 LEU A 37 -0.405 -11.384 12.343 1.00 2.63 C ATOM 585 CD2 LEU A 37 0.045 -11.690 14.772 1.00 2.83 C ATOM 0 H LEU A 37 3.443 -10.840 12.903 1.00 0.35 H new ATOM 0 HA LEU A 37 2.602 -12.605 14.981 1.00 0.42 H new ATOM 0 HB2 LEU A 37 2.010 -12.446 12.010 1.00 0.53 H new ATOM 0 HB3 LEU A 37 1.199 -13.534 13.119 1.00 0.53 H new ATOM 0 HG LEU A 37 1.252 -10.517 13.443 1.00 2.00 H new ATOM 0 HD11 LEU A 37 -1.111 -10.595 12.602 1.00 2.63 H new ATOM 0 HD12 LEU A 37 0.040 -11.169 11.371 1.00 2.63 H new ATOM 0 HD13 LEU A 37 -0.929 -12.339 12.299 1.00 2.63 H new ATOM 0 HD21 LEU A 37 -0.655 -10.882 14.986 1.00 2.83 H new ATOM 0 HD22 LEU A 37 -0.489 -12.640 14.761 1.00 2.83 H new ATOM 0 HD23 LEU A 37 0.816 -11.716 15.542 1.00 2.83 H new ATOM 597 N MET A 38 4.582 -13.803 12.631 1.00 0.32 N ATOM 598 CA MET A 38 5.489 -14.874 12.260 1.00 0.49 C ATOM 599 C MET A 38 6.662 -14.907 13.215 1.00 0.58 C ATOM 600 O MET A 38 7.109 -15.978 13.610 1.00 0.75 O ATOM 601 CB MET A 38 5.974 -14.640 10.836 1.00 0.56 C ATOM 602 CG MET A 38 6.893 -15.746 10.313 1.00 0.79 C ATOM 603 SD MET A 38 8.651 -15.297 10.239 1.00 2.21 S ATOM 604 CE MET A 38 8.594 -13.994 8.978 1.00 2.97 C ATOM 0 H MET A 38 4.594 -13.022 11.975 1.00 0.32 H new ATOM 0 HA MET A 38 4.972 -15.832 12.314 1.00 0.49 H new ATOM 0 HB2 MET A 38 5.111 -14.554 10.176 1.00 0.56 H new ATOM 0 HB3 MET A 38 6.504 -13.688 10.793 1.00 0.56 H new ATOM 0 HG2 MET A 38 6.782 -16.624 10.950 1.00 0.79 H new ATOM 0 HG3 MET A 38 6.563 -16.033 9.315 1.00 0.79 H new ATOM 0 HE1 MET A 38 9.576 -13.891 8.516 1.00 2.97 H new ATOM 0 HE2 MET A 38 7.860 -14.257 8.216 1.00 2.97 H new ATOM 0 HE3 MET A 38 8.311 -13.050 9.443 1.00 2.97 H new ATOM 614 N GLU A 39 7.138 -13.727 13.612 1.00 0.51 N ATOM 615 CA GLU A 39 8.200 -13.645 14.617 1.00 0.63 C ATOM 616 C GLU A 39 7.766 -14.366 15.892 1.00 0.67 C ATOM 617 O GLU A 39 8.597 -14.980 16.561 1.00 0.76 O ATOM 618 CB GLU A 39 8.616 -12.187 14.855 1.00 0.68 C ATOM 619 CG GLU A 39 9.632 -11.954 15.983 1.00 1.00 C ATOM 620 CD GLU A 39 9.001 -11.313 17.223 1.00 2.46 C ATOM 621 OE1 GLU A 39 7.938 -11.800 17.664 1.00 3.96 O ATOM 622 OE2 GLU A 39 9.582 -10.307 17.692 1.00 3.00 O ATOM 0 H GLU A 39 6.812 -12.827 13.260 1.00 0.51 H new ATOM 0 HA GLU A 39 9.091 -14.155 14.251 1.00 0.63 H new ATOM 0 HB2 GLU A 39 9.034 -11.793 13.929 1.00 0.68 H new ATOM 0 HB3 GLU A 39 7.721 -11.605 15.073 1.00 0.68 H new ATOM 0 HG2 GLU A 39 10.084 -12.906 16.261 1.00 1.00 H new ATOM 0 HG3 GLU A 39 10.435 -11.314 15.617 1.00 1.00 H new ATOM 629 N ILE A 40 6.463 -14.370 16.189 1.00 0.65 N ATOM 630 CA ILE A 40 5.998 -15.050 17.391 1.00 0.77 C ATOM 631 C ILE A 40 6.214 -16.551 17.256 1.00 0.85 C ATOM 632 O ILE A 40 6.665 -17.214 18.187 1.00 1.04 O ATOM 633 CB ILE A 40 4.538 -14.687 17.727 1.00 0.71 C ATOM 634 CG1 ILE A 40 4.460 -14.196 19.184 1.00 0.94 C ATOM 635 CG2 ILE A 40 3.490 -15.795 17.509 1.00 0.61 C ATOM 636 CD1 ILE A 40 5.022 -15.190 20.214 1.00 1.02 C ATOM 0 H ILE A 40 5.735 -13.924 15.631 1.00 0.65 H new ATOM 0 HA ILE A 40 6.590 -14.704 18.238 1.00 0.77 H new ATOM 0 HB ILE A 40 4.274 -13.910 17.010 1.00 0.71 H new ATOM 0 HG12 ILE A 40 5.004 -13.256 19.269 1.00 0.94 H new ATOM 0 HG13 ILE A 40 3.419 -13.985 19.429 1.00 0.94 H new ATOM 0 HG21 ILE A 40 2.503 -15.420 17.780 1.00 0.61 H new ATOM 0 HG22 ILE A 40 3.490 -16.095 16.461 1.00 0.61 H new ATOM 0 HG23 ILE A 40 3.735 -16.655 18.132 1.00 0.61 H new ATOM 0 HD11 ILE A 40 4.930 -14.768 21.215 1.00 1.02 H new ATOM 0 HD12 ILE A 40 4.463 -16.124 20.161 1.00 1.02 H new ATOM 0 HD13 ILE A 40 6.073 -15.383 19.997 1.00 1.02 H new ATOM 648 N ILE A 41 5.884 -17.098 16.086 1.00 0.77 N ATOM 649 CA ILE A 41 6.037 -18.524 15.815 1.00 0.93 C ATOM 650 C ILE A 41 7.452 -18.774 15.266 1.00 1.06 C ATOM 651 O ILE A 41 7.662 -19.497 14.296 1.00 1.26 O ATOM 652 CB ILE A 41 4.842 -19.008 14.958 1.00 0.96 C ATOM 653 CG1 ILE A 41 4.455 -20.471 15.244 1.00 1.70 C ATOM 654 CG2 ILE A 41 4.952 -18.740 13.451 1.00 1.23 C ATOM 655 CD1 ILE A 41 5.573 -21.502 15.068 1.00 3.26 C ATOM 0 H ILE A 41 5.505 -16.566 15.303 1.00 0.77 H new ATOM 0 HA ILE A 41 5.984 -19.144 16.710 1.00 0.93 H new ATOM 0 HB ILE A 41 4.025 -18.369 15.293 1.00 0.96 H new ATOM 0 HG12 ILE A 41 4.084 -20.536 16.267 1.00 1.70 H new ATOM 0 HG13 ILE A 41 3.628 -20.743 14.588 1.00 1.70 H new ATOM 0 HG21 ILE A 41 4.062 -19.119 12.948 1.00 1.23 H new ATOM 0 HG22 ILE A 41 5.037 -17.667 13.277 1.00 1.23 H new ATOM 0 HG23 ILE A 41 5.835 -19.243 13.056 1.00 1.23 H new ATOM 0 HD11 ILE A 41 5.190 -22.497 15.295 1.00 3.26 H new ATOM 0 HD12 ILE A 41 5.932 -21.478 14.039 1.00 3.26 H new ATOM 0 HD13 ILE A 41 6.395 -21.267 15.744 1.00 3.26 H new