USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 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 26 GLN : amide:sc= 0.529 K(o=1,f=-0.12) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.483 K(o=1,f=-1.1) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 169:sc= -2.32 (180deg=-3.29) USER MOD Single : A 29 GLN : amide:sc= -0.33 K(o=-0.33,f=-0.9) USER MOD Single : A 32 HIS : no HD1:sc= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.76) 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 -1.976 10.464 -12.598 1.00 0.36 N ATOM 187 CA HIS A 13 -0.940 10.937 -11.686 1.00 0.34 C ATOM 188 C HIS A 13 -1.235 10.486 -10.255 1.00 0.31 C ATOM 189 O HIS A 13 -0.349 10.020 -9.541 1.00 0.32 O ATOM 190 CB HIS A 13 -0.780 12.463 -11.782 1.00 0.38 C ATOM 191 CG HIS A 13 0.638 12.859 -12.105 1.00 0.87 C ATOM 192 ND1 HIS A 13 1.084 13.374 -13.303 1.00 2.10 N ATOM 193 CD2 HIS A 13 1.725 12.713 -11.284 1.00 1.62 C ATOM 194 CE1 HIS A 13 2.415 13.539 -13.198 1.00 2.30 C ATOM 195 NE2 HIS A 13 2.850 13.149 -11.990 1.00 1.90 N ATOM 0 HA HIS A 13 0.010 10.493 -11.981 1.00 0.34 H new ATOM 0 HB2 HIS A 13 -1.449 12.851 -12.550 1.00 0.38 H new ATOM 0 HB3 HIS A 13 -1.079 12.920 -10.838 1.00 0.38 H new ATOM 0 HD2 HIS A 13 1.715 12.330 -10.274 1.00 1.62 H new ATOM 0 HE1 HIS A 13 3.048 13.932 -13.980 1.00 2.30 H new ATOM 0 HE2 HIS A 13 3.813 13.167 -11.653 1.00 1.90 H new ATOM 203 N LEU A 14 -2.489 10.615 -9.829 1.00 0.34 N ATOM 204 CA LEU A 14 -2.933 10.349 -8.470 1.00 0.36 C ATOM 205 C LEU A 14 -2.986 8.855 -8.169 1.00 0.35 C ATOM 206 O LEU A 14 -3.228 8.481 -7.027 1.00 0.38 O ATOM 207 CB LEU A 14 -4.307 10.987 -8.222 1.00 0.56 C ATOM 208 CG LEU A 14 -4.337 12.507 -8.456 1.00 1.72 C ATOM 209 CD1 LEU A 14 -5.784 13.003 -8.396 1.00 2.76 C ATOM 210 CD2 LEU A 14 -3.500 13.257 -7.419 1.00 2.69 C ATOM 0 H LEU A 14 -3.246 10.917 -10.443 1.00 0.34 H new ATOM 0 HA LEU A 14 -2.202 10.795 -7.796 1.00 0.36 H new ATOM 0 HB2 LEU A 14 -5.040 10.514 -8.875 1.00 0.56 H new ATOM 0 HB3 LEU A 14 -4.613 10.781 -7.197 1.00 0.56 H new ATOM 0 HG LEU A 14 -3.909 12.703 -9.439 1.00 1.72 H new ATOM 0 HD11 LEU A 14 -5.807 14.080 -8.562 1.00 2.76 H new ATOM 0 HD12 LEU A 14 -6.372 12.505 -9.167 1.00 2.76 H new ATOM 0 HD13 LEU A 14 -6.206 12.778 -7.416 1.00 2.76 H new ATOM 0 HD21 LEU A 14 -3.547 14.328 -7.619 1.00 2.69 H new ATOM 0 HD22 LEU A 14 -3.891 13.056 -6.422 1.00 2.69 H new ATOM 0 HD23 LEU A 14 -2.464 12.922 -7.476 1.00 2.69 H new ATOM 235 N ARG A 16 -0.305 7.293 -8.152 1.00 0.29 N ATOM 236 CA ARG A 16 0.810 7.260 -7.215 1.00 0.31 C ATOM 237 C ARG A 16 0.408 7.685 -5.797 1.00 0.32 C ATOM 238 O ARG A 16 1.267 7.855 -4.945 1.00 0.62 O ATOM 239 CB ARG A 16 2.007 8.061 -7.757 1.00 0.42 C ATOM 240 CG ARG A 16 3.029 7.146 -8.440 1.00 0.67 C ATOM 241 CD ARG A 16 2.438 6.368 -9.619 1.00 0.65 C ATOM 242 NE ARG A 16 3.498 5.685 -10.375 1.00 0.98 N ATOM 243 CZ ARG A 16 3.308 4.862 -11.414 1.00 1.35 C ATOM 244 NH1 ARG A 16 2.073 4.557 -11.809 1.00 2.06 N ATOM 245 NH2 ARG A 16 4.359 4.349 -12.057 1.00 1.65 N ATOM 0 HA ARG A 16 1.126 6.221 -7.125 1.00 0.31 H new ATOM 0 HB2 ARG A 16 1.655 8.809 -8.467 1.00 0.42 H new ATOM 0 HB3 ARG A 16 2.487 8.599 -6.939 1.00 0.42 H new ATOM 0 HG2 ARG A 16 3.868 7.746 -8.791 1.00 0.67 H new ATOM 0 HG3 ARG A 16 3.425 6.442 -7.708 1.00 0.67 H new ATOM 0 HD2 ARG A 16 1.716 5.637 -9.254 1.00 0.65 H new ATOM 0 HD3 ARG A 16 1.897 7.049 -10.276 1.00 0.65 H new ATOM 0 HE ARG A 16 4.461 5.852 -10.083 1.00 0.98 H new ATOM 0 HH11 ARG A 16 1.269 4.951 -11.320 1.00 2.06 H new ATOM 0 HH12 ARG A 16 1.931 3.930 -12.601 1.00 2.06 H new ATOM 0 HH21 ARG A 16 5.305 4.584 -11.757 1.00 1.65 H new ATOM 0 HH22 ARG A 16 4.216 3.722 -12.849 1.00 1.65 H new ATOM 259 N GLU A 17 -0.888 7.790 -5.524 1.00 0.26 N ATOM 260 CA GLU A 17 -1.497 7.956 -4.222 1.00 0.36 C ATOM 261 C GLU A 17 -2.347 6.701 -3.984 1.00 0.40 C ATOM 262 O GLU A 17 -2.030 5.807 -3.208 1.00 0.47 O ATOM 263 CB GLU A 17 -2.291 9.270 -4.219 1.00 0.52 C ATOM 264 CG GLU A 17 -1.853 10.266 -3.141 1.00 0.60 C ATOM 265 CD GLU A 17 -2.361 9.866 -1.759 1.00 2.49 C ATOM 266 OE1 GLU A 17 -2.110 8.701 -1.387 1.00 4.10 O ATOM 267 OE2 GLU A 17 -3.000 10.721 -1.108 1.00 3.04 O ATOM 0 H GLU A 17 -1.587 7.758 -6.267 1.00 0.26 H new ATOM 0 HA GLU A 17 -0.781 8.041 -3.404 1.00 0.36 H new ATOM 0 HB2 GLU A 17 -2.193 9.743 -5.196 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -3.348 9.042 -4.080 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -0.765 10.328 -3.124 1.00 0.60 H new ATOM 0 HG3 GLU A 17 -2.225 11.259 -3.391 1.00 0.60 H new ATOM 274 N VAL A 18 -3.385 6.526 -4.783 1.00 0.45 N ATOM 275 CA VAL A 18 -4.409 5.533 -4.454 1.00 0.56 C ATOM 276 C VAL A 18 -3.961 4.107 -4.789 1.00 0.55 C ATOM 277 O VAL A 18 -4.643 3.151 -4.432 1.00 0.65 O ATOM 278 CB VAL A 18 -5.752 5.903 -5.127 1.00 0.66 C ATOM 279 CG1 VAL A 18 -6.278 4.931 -6.199 1.00 0.71 C ATOM 280 CG2 VAL A 18 -6.834 5.995 -4.056 1.00 0.74 C ATOM 0 H VAL A 18 -3.546 7.043 -5.648 1.00 0.45 H new ATOM 0 HA VAL A 18 -4.561 5.549 -3.375 1.00 0.56 H new ATOM 0 HB VAL A 18 -5.540 6.842 -5.638 1.00 0.66 H new ATOM 0 HG11 VAL A 18 -7.224 5.302 -6.593 1.00 0.71 H new ATOM 0 HG12 VAL A 18 -5.552 4.855 -7.009 1.00 0.71 H new ATOM 0 HG13 VAL A 18 -6.431 3.947 -5.755 1.00 0.71 H new ATOM 0 HG21 VAL A 18 -7.785 6.256 -4.521 1.00 0.74 H new ATOM 0 HG22 VAL A 18 -6.928 5.034 -3.551 1.00 0.74 H new ATOM 0 HG23 VAL A 18 -6.563 6.762 -3.330 1.00 0.74 H new ATOM 290 N LEU A 19 -2.806 3.945 -5.436 1.00 0.46 N ATOM 291 CA LEU A 19 -2.204 2.662 -5.726 1.00 0.48 C ATOM 292 C LEU A 19 -0.846 2.547 -5.059 1.00 0.38 C ATOM 293 O LEU A 19 -0.544 1.498 -4.511 1.00 0.40 O ATOM 294 CB LEU A 19 -2.138 2.460 -7.240 1.00 0.58 C ATOM 295 CG LEU A 19 -1.958 0.984 -7.620 1.00 0.71 C ATOM 296 CD1 LEU A 19 -2.710 0.703 -8.923 1.00 0.90 C ATOM 297 CD2 LEU A 19 -0.482 0.622 -7.824 1.00 0.78 C ATOM 0 H LEU A 19 -2.255 4.732 -5.779 1.00 0.46 H new ATOM 0 HA LEU A 19 -2.819 1.862 -5.313 1.00 0.48 H new ATOM 0 HB2 LEU A 19 -3.051 2.842 -7.696 1.00 0.58 H new ATOM 0 HB3 LEU A 19 -1.311 3.042 -7.647 1.00 0.58 H new ATOM 0 HG LEU A 19 -2.351 0.382 -6.801 1.00 0.71 H new ATOM 0 HD11 LEU A 19 -2.585 -0.345 -9.197 1.00 0.90 H new ATOM 0 HD12 LEU A 19 -3.770 0.918 -8.785 1.00 0.90 H new ATOM 0 HD13 LEU A 19 -2.312 1.335 -9.717 1.00 0.90 H new ATOM 0 HD21 LEU A 19 -0.399 -0.431 -8.092 1.00 0.78 H new ATOM 0 HD22 LEU A 19 -0.065 1.233 -8.624 1.00 0.78 H new ATOM 0 HD23 LEU A 19 0.069 0.806 -6.902 1.00 0.78 H new ATOM 309 N GLU A 20 -0.009 3.584 -5.090 1.00 0.30 N ATOM 310 CA GLU A 20 1.279 3.514 -4.416 1.00 0.28 C ATOM 311 C GLU A 20 1.093 3.610 -2.913 1.00 0.22 C ATOM 312 O GLU A 20 1.547 2.730 -2.198 1.00 0.24 O ATOM 313 CB GLU A 20 2.248 4.578 -4.941 1.00 0.34 C ATOM 314 CG GLU A 20 3.719 4.135 -4.881 1.00 0.52 C ATOM 315 CD GLU A 20 4.500 4.774 -3.734 1.00 2.22 C ATOM 316 OE1 GLU A 20 4.054 4.620 -2.578 1.00 3.69 O ATOM 317 OE2 GLU A 20 5.547 5.390 -4.037 1.00 3.00 O ATOM 0 H GLU A 20 -0.198 4.466 -5.567 1.00 0.30 H new ATOM 0 HA GLU A 20 1.729 2.546 -4.638 1.00 0.28 H new ATOM 0 HB2 GLU A 20 1.989 4.820 -5.972 1.00 0.34 H new ATOM 0 HB3 GLU A 20 2.126 5.491 -4.359 1.00 0.34 H new ATOM 0 HG2 GLU A 20 3.760 3.051 -4.779 1.00 0.52 H new ATOM 0 HG3 GLU A 20 4.204 4.385 -5.824 1.00 0.52 H new ATOM 324 N MET A 21 0.375 4.621 -2.427 1.00 0.21 N ATOM 325 CA MET A 21 0.153 4.810 -1.006 1.00 0.25 C ATOM 326 C MET A 21 -0.710 3.675 -0.497 1.00 0.25 C ATOM 327 O MET A 21 -0.419 3.119 0.550 1.00 0.28 O ATOM 328 CB MET A 21 -0.537 6.147 -0.701 1.00 0.35 C ATOM 329 CG MET A 21 0.270 7.009 0.266 1.00 0.52 C ATOM 330 SD MET A 21 1.873 7.555 -0.383 1.00 2.40 S ATOM 331 CE MET A 21 1.350 8.119 -2.027 1.00 2.83 C ATOM 0 H MET A 21 -0.067 5.329 -3.013 1.00 0.21 H new ATOM 0 HA MET A 21 1.123 4.820 -0.508 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.690 6.695 -1.631 1.00 0.35 H new ATOM 0 HB3 MET A 21 -1.523 5.956 -0.278 1.00 0.35 H new ATOM 0 HG2 MET A 21 -0.320 7.887 0.531 1.00 0.52 H new ATOM 0 HG3 MET A 21 0.435 6.446 1.185 1.00 0.52 H new ATOM 0 HE1 MET A 21 2.165 8.668 -2.500 1.00 2.83 H new ATOM 0 HE2 MET A 21 1.088 7.257 -2.641 1.00 2.83 H new ATOM 0 HE3 MET A 21 0.482 8.771 -1.929 1.00 2.83 H new ATOM 341 N ALA A 22 -1.778 3.324 -1.220 1.00 0.30 N ATOM 342 CA ALA A 22 -2.615 2.210 -0.794 1.00 0.37 C ATOM 343 C ALA A 22 -1.805 0.916 -0.745 1.00 0.32 C ATOM 344 O ALA A 22 -1.846 0.181 0.239 1.00 0.32 O ATOM 345 CB ALA A 22 -3.817 2.052 -1.723 1.00 0.49 C ATOM 0 H ALA A 22 -2.074 3.784 -2.081 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.982 2.425 0.210 1.00 0.37 H new ATOM 0 HB1 ALA A 22 -4.429 1.215 -1.387 1.00 0.49 H new ATOM 0 HB2 ALA A 22 -4.412 2.965 -1.707 1.00 0.49 H new ATOM 0 HB3 ALA A 22 -3.469 1.863 -2.739 1.00 0.49 H new ATOM 351 N ARG A 23 -1.076 0.597 -1.817 1.00 0.31 N ATOM 352 CA ARG A 23 -0.397 -0.688 -1.875 1.00 0.33 C ATOM 353 C ARG A 23 0.768 -0.731 -0.900 1.00 0.28 C ATOM 354 O ARG A 23 1.124 -1.808 -0.439 1.00 0.37 O ATOM 355 CB ARG A 23 0.031 -1.052 -3.303 1.00 0.45 C ATOM 356 CG ARG A 23 0.463 -2.520 -3.339 1.00 1.33 C ATOM 357 CD ARG A 23 0.503 -3.088 -4.761 1.00 1.53 C ATOM 358 NE ARG A 23 1.687 -2.647 -5.516 1.00 1.92 N ATOM 359 CZ ARG A 23 2.883 -3.254 -5.496 1.00 3.01 C ATOM 360 NH1 ARG A 23 3.118 -4.250 -4.641 1.00 3.84 N ATOM 361 NH2 ARG A 23 3.842 -2.867 -6.338 1.00 4.17 N ATOM 0 H ARG A 23 -0.946 1.195 -2.633 1.00 0.31 H new ATOM 0 HA ARG A 23 -1.112 -1.451 -1.567 1.00 0.33 H new ATOM 0 HB2 ARG A 23 -0.794 -0.886 -3.996 1.00 0.45 H new ATOM 0 HB3 ARG A 23 0.852 -0.411 -3.624 1.00 0.45 H new ATOM 0 HG2 ARG A 23 1.450 -2.616 -2.886 1.00 1.33 H new ATOM 0 HG3 ARG A 23 -0.224 -3.112 -2.735 1.00 1.33 H new ATOM 0 HD2 ARG A 23 0.493 -4.177 -4.713 1.00 1.53 H new ATOM 0 HD3 ARG A 23 -0.397 -2.784 -5.295 1.00 1.53 H new ATOM 0 HE ARG A 23 1.591 -1.816 -6.099 1.00 1.92 H new ATOM 0 HH11 ARG A 23 2.387 -4.554 -3.998 1.00 3.84 H new ATOM 0 HH12 ARG A 23 4.029 -4.708 -4.630 1.00 3.84 H new ATOM 0 HH21 ARG A 23 3.666 -2.109 -6.998 1.00 4.17 H new ATOM 0 HH22 ARG A 23 4.751 -3.329 -6.322 1.00 4.17 H new ATOM 375 N ALA A 24 1.367 0.414 -0.588 1.00 0.20 N ATOM 376 CA ALA A 24 2.422 0.550 0.392 1.00 0.22 C ATOM 377 C ALA A 24 1.864 0.338 1.787 1.00 0.21 C ATOM 378 O ALA A 24 2.445 -0.413 2.554 1.00 0.26 O ATOM 379 CB ALA A 24 3.077 1.925 0.297 1.00 0.29 C ATOM 0 H ALA A 24 1.118 1.299 -1.030 1.00 0.20 H new ATOM 0 HA ALA A 24 3.180 -0.207 0.188 1.00 0.22 H new ATOM 0 HB1 ALA A 24 3.867 2.004 1.044 1.00 0.29 H new ATOM 0 HB2 ALA A 24 3.503 2.057 -0.698 1.00 0.29 H new ATOM 0 HB3 ALA A 24 2.329 2.697 0.477 1.00 0.29 H new ATOM 385 N GLU A 25 0.746 0.979 2.122 1.00 0.26 N ATOM 386 CA GLU A 25 0.064 0.836 3.400 1.00 0.37 C ATOM 387 C GLU A 25 -0.278 -0.629 3.611 1.00 0.29 C ATOM 388 O GLU A 25 -0.123 -1.149 4.705 1.00 0.30 O ATOM 389 CB GLU A 25 -1.198 1.707 3.438 1.00 0.58 C ATOM 390 CG GLU A 25 -1.904 1.617 4.798 1.00 0.85 C ATOM 391 CD GLU A 25 -3.244 2.352 4.786 1.00 2.04 C ATOM 392 OE1 GLU A 25 -4.181 1.819 4.152 1.00 3.26 O ATOM 393 OE2 GLU A 25 -3.318 3.427 5.422 1.00 2.73 O ATOM 0 H GLU A 25 0.279 1.630 1.491 1.00 0.26 H new ATOM 0 HA GLU A 25 0.717 1.172 4.205 1.00 0.37 H new ATOM 0 HB2 GLU A 25 -0.932 2.744 3.233 1.00 0.58 H new ATOM 0 HB3 GLU A 25 -1.882 1.392 2.650 1.00 0.58 H new ATOM 0 HG2 GLU A 25 -2.065 0.570 5.057 1.00 0.85 H new ATOM 0 HG3 GLU A 25 -1.263 2.041 5.570 1.00 0.85 H new ATOM 400 N GLN A 26 -0.714 -1.316 2.560 1.00 0.29 N ATOM 401 CA GLN A 26 -0.984 -2.731 2.627 1.00 0.35 C ATOM 402 C GLN A 26 0.303 -3.510 2.802 1.00 0.29 C ATOM 403 O GLN A 26 0.365 -4.382 3.661 1.00 0.34 O ATOM 404 CB GLN A 26 -1.804 -3.209 1.424 1.00 0.50 C ATOM 405 CG GLN A 26 -1.891 -4.744 1.417 1.00 0.70 C ATOM 406 CD GLN A 26 -3.145 -5.278 0.736 1.00 1.42 C ATOM 407 OE1 GLN A 26 -3.662 -4.696 -0.211 1.00 2.45 O ATOM 408 NE2 GLN A 26 -3.652 -6.406 1.216 1.00 2.41 N ATOM 0 H GLN A 26 -0.887 -0.901 1.645 1.00 0.29 H new ATOM 0 HA GLN A 26 -1.600 -2.921 3.506 1.00 0.35 H new ATOM 0 HB2 GLN A 26 -2.806 -2.781 1.464 1.00 0.50 H new ATOM 0 HB3 GLN A 26 -1.345 -2.859 0.499 1.00 0.50 H new ATOM 0 HG2 GLN A 26 -1.013 -5.148 0.912 1.00 0.70 H new ATOM 0 HG3 GLN A 26 -1.863 -5.106 2.445 1.00 0.70 H new ATOM 0 HE21 GLN A 26 -3.204 -6.872 2.005 1.00 2.41 H new ATOM 0 HE22 GLN A 26 -4.490 -6.808 0.796 1.00 2.41 H new ATOM 417 N LEU A 27 1.347 -3.226 2.026 1.00 0.25 N ATOM 418 CA LEU A 27 2.575 -3.982 2.173 1.00 0.29 C ATOM 419 C LEU A 27 3.188 -3.708 3.539 1.00 0.25 C ATOM 420 O LEU A 27 3.928 -4.538 4.035 1.00 0.32 O ATOM 421 CB LEU A 27 3.586 -3.660 1.062 1.00 0.39 C ATOM 422 CG LEU A 27 3.793 -4.861 0.127 1.00 0.57 C ATOM 423 CD1 LEU A 27 2.760 -4.842 -1.002 1.00 0.74 C ATOM 424 CD2 LEU A 27 5.197 -4.842 -0.480 1.00 0.88 C ATOM 0 H LEU A 27 1.364 -2.499 1.311 1.00 0.25 H new ATOM 0 HA LEU A 27 2.327 -5.040 2.088 1.00 0.29 H new ATOM 0 HB2 LEU A 27 3.235 -2.804 0.485 1.00 0.39 H new ATOM 0 HB3 LEU A 27 4.539 -3.375 1.507 1.00 0.39 H new ATOM 0 HG LEU A 27 3.671 -5.768 0.718 1.00 0.57 H new ATOM 0 HD11 LEU A 27 2.920 -5.699 -1.656 1.00 0.74 H new ATOM 0 HD12 LEU A 27 1.757 -4.891 -0.578 1.00 0.74 H new ATOM 0 HD13 LEU A 27 2.866 -3.922 -1.577 1.00 0.74 H new ATOM 0 HD21 LEU A 27 5.320 -5.702 -1.138 1.00 0.88 H new ATOM 0 HD22 LEU A 27 5.334 -3.924 -1.052 1.00 0.88 H new ATOM 0 HD23 LEU A 27 5.939 -4.886 0.317 1.00 0.88 H new ATOM 436 N ALA A 28 2.909 -2.557 4.145 1.00 0.21 N ATOM 437 CA ALA A 28 3.555 -2.109 5.362 1.00 0.27 C ATOM 438 C ALA A 28 2.848 -2.751 6.541 1.00 0.25 C ATOM 439 O ALA A 28 3.478 -3.368 7.393 1.00 0.27 O ATOM 440 CB ALA A 28 3.507 -0.582 5.451 1.00 0.35 C ATOM 0 H ALA A 28 2.213 -1.901 3.792 1.00 0.21 H new ATOM 0 HA ALA A 28 4.604 -2.404 5.367 1.00 0.27 H new ATOM 0 HB1 ALA A 28 3.995 -0.256 6.369 1.00 0.35 H new ATOM 0 HB2 ALA A 28 4.023 -0.151 4.593 1.00 0.35 H new ATOM 0 HB3 ALA A 28 2.469 -0.250 5.454 1.00 0.35 H new ATOM 446 N GLN A 29 1.523 -2.654 6.567 1.00 0.26 N ATOM 447 CA GLN A 29 0.699 -3.291 7.572 1.00 0.32 C ATOM 448 C GLN A 29 0.896 -4.802 7.502 1.00 0.25 C ATOM 449 O GLN A 29 0.964 -5.472 8.524 1.00 0.27 O ATOM 450 CB GLN A 29 -0.766 -2.885 7.364 1.00 0.42 C ATOM 451 CG GLN A 29 -1.740 -3.557 8.341 1.00 0.56 C ATOM 452 CD GLN A 29 -1.366 -3.343 9.808 1.00 1.99 C ATOM 453 OE1 GLN A 29 -0.756 -2.347 10.171 1.00 3.19 O ATOM 454 NE2 GLN A 29 -1.715 -4.279 10.680 1.00 2.96 N ATOM 0 H GLN A 29 0.990 -2.122 5.879 1.00 0.26 H new ATOM 0 HA GLN A 29 0.991 -2.965 8.570 1.00 0.32 H new ATOM 0 HB2 GLN A 29 -0.852 -1.803 7.467 1.00 0.42 H new ATOM 0 HB3 GLN A 29 -1.061 -3.133 6.344 1.00 0.42 H new ATOM 0 HG2 GLN A 29 -2.744 -3.168 8.168 1.00 0.56 H new ATOM 0 HG3 GLN A 29 -1.772 -4.627 8.133 1.00 0.56 H new ATOM 0 HE21 GLN A 29 -2.224 -5.105 10.365 1.00 2.96 H new ATOM 0 HE22 GLN A 29 -1.475 -4.173 11.666 1.00 2.96 H new ATOM 463 N GLN A 30 1.010 -5.351 6.297 1.00 0.22 N ATOM 464 CA GLN A 30 1.068 -6.782 6.050 1.00 0.24 C ATOM 465 C GLN A 30 2.515 -7.258 5.936 1.00 0.28 C ATOM 466 O GLN A 30 2.763 -8.443 5.752 1.00 0.55 O ATOM 467 CB GLN A 30 0.232 -7.097 4.807 1.00 0.39 C ATOM 468 CG GLN A 30 -0.286 -8.541 4.797 1.00 0.51 C ATOM 469 CD GLN A 30 -1.402 -8.762 3.772 1.00 1.63 C ATOM 470 OE1 GLN A 30 -1.809 -7.865 3.039 1.00 2.80 O ATOM 471 NE2 GLN A 30 -1.940 -9.973 3.719 1.00 2.26 N ATOM 0 H GLN A 30 1.066 -4.795 5.444 1.00 0.22 H new ATOM 0 HA GLN A 30 0.644 -7.330 6.891 1.00 0.24 H new ATOM 0 HB2 GLN A 30 -0.614 -6.411 4.759 1.00 0.39 H new ATOM 0 HB3 GLN A 30 0.834 -6.924 3.915 1.00 0.39 H new ATOM 0 HG2 GLN A 30 0.541 -9.218 4.580 1.00 0.51 H new ATOM 0 HG3 GLN A 30 -0.655 -8.797 5.790 1.00 0.51 H new ATOM 0 HE21 GLN A 30 -1.595 -10.712 4.332 1.00 2.26 H new ATOM 0 HE22 GLN A 30 -2.699 -10.166 3.065 1.00 2.26 H new ATOM 480 N ALA A 31 3.472 -6.349 6.107 1.00 0.17 N ATOM 481 CA ALA A 31 4.861 -6.664 6.369 1.00 0.22 C ATOM 482 C ALA A 31 5.049 -6.781 7.867 1.00 0.22 C ATOM 483 O ALA A 31 5.570 -7.777 8.335 1.00 0.27 O ATOM 484 CB ALA A 31 5.801 -5.577 5.842 1.00 0.29 C ATOM 0 H ALA A 31 3.290 -5.346 6.065 1.00 0.17 H new ATOM 0 HA ALA A 31 5.103 -7.597 5.860 1.00 0.22 H new ATOM 0 HB1 ALA A 31 6.833 -5.852 6.059 1.00 0.29 H new ATOM 0 HB2 ALA A 31 5.671 -5.475 4.765 1.00 0.29 H new ATOM 0 HB3 ALA A 31 5.569 -4.629 6.327 1.00 0.29 H new ATOM 490 N HIS A 32 4.669 -5.755 8.623 1.00 0.24 N ATOM 491 CA HIS A 32 4.990 -5.599 10.022 1.00 0.31 C ATOM 492 C HIS A 32 4.070 -6.488 10.819 1.00 0.26 C ATOM 493 O HIS A 32 4.543 -7.198 11.689 1.00 0.29 O ATOM 494 CB HIS A 32 4.830 -4.143 10.471 1.00 0.43 C ATOM 495 CG HIS A 32 5.853 -3.733 11.503 1.00 0.64 C ATOM 496 ND1 HIS A 32 6.448 -2.495 11.602 1.00 0.77 N ATOM 497 CD2 HIS A 32 6.377 -4.520 12.497 1.00 1.31 C ATOM 498 CE1 HIS A 32 7.311 -2.541 12.634 1.00 0.85 C ATOM 499 NE2 HIS A 32 7.290 -3.750 13.222 1.00 1.33 N ATOM 0 H HIS A 32 4.109 -4.986 8.256 1.00 0.24 H new ATOM 0 HA HIS A 32 6.031 -5.879 10.185 1.00 0.31 H new ATOM 0 HB2 HIS A 32 4.914 -3.489 9.603 1.00 0.43 H new ATOM 0 HB3 HIS A 32 3.830 -4.002 10.881 1.00 0.43 H new ATOM 0 HD2 HIS A 32 6.128 -5.554 12.686 1.00 1.31 H new ATOM 0 HE1 HIS A 32 7.936 -1.718 12.947 1.00 0.85 H new ATOM 0 HE2 HIS A 32 7.832 -4.046 14.034 1.00 1.33 H new ATOM 507 N SER A 33 2.771 -6.465 10.524 1.00 0.28 N ATOM 508 CA SER A 33 1.829 -7.365 11.181 1.00 0.34 C ATOM 509 C SER A 33 2.232 -8.802 10.883 1.00 0.28 C ATOM 510 O SER A 33 2.352 -9.620 11.792 1.00 0.30 O ATOM 511 CB SER A 33 0.386 -7.078 10.744 1.00 0.45 C ATOM 512 OG SER A 33 -0.547 -7.698 11.606 1.00 0.65 O ATOM 0 H SER A 33 2.351 -5.837 9.839 1.00 0.28 H new ATOM 0 HA SER A 33 1.863 -7.203 12.258 1.00 0.34 H new ATOM 0 HB2 SER A 33 0.215 -6.002 10.734 1.00 0.45 H new ATOM 0 HB3 SER A 33 0.235 -7.435 9.725 1.00 0.45 H new ATOM 0 HG SER A 33 -1.457 -7.496 11.303 1.00 0.65 H new ATOM 518 N ASN A 34 2.467 -9.107 9.608 1.00 0.27 N ATOM 519 CA ASN A 34 2.833 -10.462 9.212 1.00 0.29 C ATOM 520 C ASN A 34 4.160 -10.876 9.834 1.00 0.24 C ATOM 521 O ASN A 34 4.329 -12.014 10.234 1.00 0.30 O ATOM 522 CB ASN A 34 2.899 -10.583 7.692 1.00 0.42 C ATOM 523 CG ASN A 34 3.084 -12.027 7.252 1.00 0.71 C ATOM 524 OD1 ASN A 34 2.535 -12.940 7.854 1.00 1.06 O ATOM 525 ND2 ASN A 34 3.831 -12.255 6.180 1.00 1.38 N ATOM 0 H ASN A 34 2.411 -8.439 8.839 1.00 0.27 H new ATOM 0 HA ASN A 34 2.059 -11.136 9.580 1.00 0.29 H new ATOM 0 HB2 ASN A 34 1.984 -10.183 7.255 1.00 0.42 H new ATOM 0 HB3 ASN A 34 3.723 -9.979 7.314 1.00 0.42 H new ATOM 0 HD21 ASN A 34 3.958 -13.208 5.840 1.00 1.38 H new ATOM 0 HD22 ASN A 34 4.278 -11.477 5.695 1.00 1.38 H new ATOM 532 N ARG A 35 5.112 -9.957 9.942 1.00 0.23 N ATOM 533 CA ARG A 35 6.425 -10.175 10.503 1.00 0.30 C ATOM 534 C ARG A 35 6.309 -10.322 11.995 1.00 0.31 C ATOM 535 O ARG A 35 7.127 -11.013 12.557 1.00 0.38 O ATOM 536 CB ARG A 35 7.393 -9.039 10.123 1.00 0.41 C ATOM 537 CG ARG A 35 8.769 -9.119 10.803 1.00 1.49 C ATOM 538 CD ARG A 35 8.826 -8.232 12.058 1.00 2.75 C ATOM 539 NE ARG A 35 10.039 -8.473 12.849 1.00 3.47 N ATOM 540 CZ ARG A 35 11.284 -8.071 12.571 1.00 3.60 C ATOM 541 NH1 ARG A 35 11.533 -7.348 11.478 1.00 3.20 N ATOM 542 NH2 ARG A 35 12.277 -8.397 13.393 1.00 4.75 N ATOM 0 H ARG A 35 4.976 -8.997 9.624 1.00 0.23 H new ATOM 0 HA ARG A 35 6.840 -11.093 10.088 1.00 0.30 H new ATOM 0 HB2 ARG A 35 7.535 -9.046 9.042 1.00 0.41 H new ATOM 0 HB3 ARG A 35 6.931 -8.085 10.377 1.00 0.41 H new ATOM 0 HG2 ARG A 35 8.982 -10.153 11.076 1.00 1.49 H new ATOM 0 HG3 ARG A 35 9.542 -8.809 10.101 1.00 1.49 H new ATOM 0 HD2 ARG A 35 8.789 -7.183 11.763 1.00 2.75 H new ATOM 0 HD3 ARG A 35 7.948 -8.421 12.675 1.00 2.75 H new ATOM 0 HE ARG A 35 9.919 -9.008 13.709 1.00 3.47 H new ATOM 0 HH11 ARG A 35 10.771 -7.098 10.847 1.00 3.20 H new ATOM 0 HH12 ARG A 35 12.485 -7.045 11.273 1.00 3.20 H new ATOM 0 HH21 ARG A 35 12.087 -8.950 14.229 1.00 4.75 H new ATOM 0 HH22 ARG A 35 13.229 -8.094 13.188 1.00 4.75 H new ATOM 556 N LYS A 36 5.359 -9.681 12.665 1.00 0.30 N ATOM 557 CA LYS A 36 5.255 -9.804 14.111 1.00 0.38 C ATOM 558 C LYS A 36 4.657 -11.161 14.466 1.00 0.28 C ATOM 559 O LYS A 36 5.124 -11.854 15.361 1.00 0.32 O ATOM 560 CB LYS A 36 4.492 -8.622 14.702 1.00 0.52 C ATOM 561 CG LYS A 36 5.182 -8.055 15.951 1.00 0.74 C ATOM 562 CD LYS A 36 4.796 -6.584 16.151 1.00 1.63 C ATOM 563 CE LYS A 36 5.753 -5.931 17.155 1.00 2.35 C ATOM 564 NZ LYS A 36 5.927 -4.485 16.883 1.00 3.73 N ATOM 0 H LYS A 36 4.658 -9.078 12.235 1.00 0.30 H new ATOM 0 HA LYS A 36 6.246 -9.767 14.562 1.00 0.38 H new ATOM 0 HB2 LYS A 36 4.402 -7.837 13.951 1.00 0.52 H new ATOM 0 HB3 LYS A 36 3.480 -8.936 14.958 1.00 0.52 H new ATOM 0 HG2 LYS A 36 4.896 -8.636 16.828 1.00 0.74 H new ATOM 0 HG3 LYS A 36 6.264 -8.144 15.849 1.00 0.74 H new ATOM 0 HD2 LYS A 36 4.836 -6.055 15.199 1.00 1.63 H new ATOM 0 HD3 LYS A 36 3.770 -6.513 16.513 1.00 1.63 H new ATOM 0 HE2 LYS A 36 5.369 -6.068 18.166 1.00 2.35 H new ATOM 0 HE3 LYS A 36 6.722 -6.429 17.112 1.00 2.35 H new ATOM 0 HZ1 LYS A 36 6.580 -4.077 17.581 1.00 3.73 H new ATOM 0 HZ2 LYS A 36 6.317 -4.356 15.927 1.00 3.73 H new ATOM 0 HZ3 LYS A 36 5.006 -4.006 16.949 1.00 3.73 H new ATOM 578 N LEU A 37 3.625 -11.558 13.724 1.00 0.24 N ATOM 579 CA LEU A 37 2.971 -12.842 13.864 1.00 0.27 C ATOM 580 C LEU A 37 3.949 -13.962 13.515 1.00 0.22 C ATOM 581 O LEU A 37 4.100 -14.936 14.247 1.00 0.29 O ATOM 582 CB LEU A 37 1.734 -12.804 12.951 1.00 0.42 C ATOM 583 CG LEU A 37 1.083 -14.165 12.708 1.00 1.82 C ATOM 584 CD1 LEU A 37 0.587 -14.805 14.007 1.00 2.77 C ATOM 585 CD2 LEU A 37 -0.100 -13.986 11.752 1.00 2.53 C ATOM 0 H LEU A 37 3.216 -10.976 12.993 1.00 0.24 H new ATOM 0 HA LEU A 37 2.651 -13.040 14.887 1.00 0.27 H new ATOM 0 HB2 LEU A 37 0.994 -12.135 13.391 1.00 0.42 H new ATOM 0 HB3 LEU A 37 2.020 -12.376 11.990 1.00 0.42 H new ATOM 0 HG LEU A 37 1.835 -14.826 12.278 1.00 1.82 H new ATOM 0 HD11 LEU A 37 0.132 -15.770 13.786 1.00 2.77 H new ATOM 0 HD12 LEU A 37 1.427 -14.947 14.687 1.00 2.77 H new ATOM 0 HD13 LEU A 37 -0.152 -14.154 14.474 1.00 2.77 H new ATOM 0 HD21 LEU A 37 -0.572 -14.952 11.572 1.00 2.53 H new ATOM 0 HD22 LEU A 37 -0.826 -13.305 12.195 1.00 2.53 H new ATOM 0 HD23 LEU A 37 0.255 -13.574 10.807 1.00 2.53 H new ATOM 597 N MET A 38 4.629 -13.820 12.388 1.00 0.21 N ATOM 598 CA MET A 38 5.550 -14.813 11.868 1.00 0.31 C ATOM 599 C MET A 38 6.790 -14.875 12.742 1.00 0.36 C ATOM 600 O MET A 38 7.332 -15.951 12.972 1.00 0.45 O ATOM 601 CB MET A 38 5.898 -14.491 10.422 1.00 0.39 C ATOM 602 CG MET A 38 6.676 -15.636 9.777 1.00 0.62 C ATOM 603 SD MET A 38 6.708 -15.559 7.967 1.00 2.21 S ATOM 604 CE MET A 38 7.458 -17.173 7.630 1.00 2.71 C ATOM 0 H MET A 38 4.553 -12.992 11.798 1.00 0.21 H new ATOM 0 HA MET A 38 5.078 -15.796 11.887 1.00 0.31 H new ATOM 0 HB2 MET A 38 4.984 -14.304 9.858 1.00 0.39 H new ATOM 0 HB3 MET A 38 6.490 -13.577 10.382 1.00 0.39 H new ATOM 0 HG2 MET A 38 7.700 -15.625 10.151 1.00 0.62 H new ATOM 0 HG3 MET A 38 6.234 -16.584 10.085 1.00 0.62 H new ATOM 0 HE1 MET A 38 7.560 -17.309 6.553 1.00 2.71 H new ATOM 0 HE2 MET A 38 8.442 -17.222 8.097 1.00 2.71 H new ATOM 0 HE3 MET A 38 6.824 -17.961 8.037 1.00 2.71 H new ATOM 614 N GLU A 39 7.212 -13.720 13.258 1.00 0.35 N ATOM 615 CA GLU A 39 8.301 -13.662 14.234 1.00 0.46 C ATOM 616 C GLU A 39 7.956 -14.501 15.461 1.00 0.45 C ATOM 617 O GLU A 39 8.852 -15.045 16.101 1.00 0.55 O ATOM 618 CB GLU A 39 8.593 -12.201 14.592 1.00 0.59 C ATOM 619 CG GLU A 39 9.561 -11.930 15.744 1.00 0.93 C ATOM 620 CD GLU A 39 9.816 -10.422 15.802 1.00 1.88 C ATOM 621 OE1 GLU A 39 8.983 -9.695 16.385 1.00 3.03 O ATOM 622 OE2 GLU A 39 10.798 -9.972 15.163 1.00 2.79 O ATOM 0 H GLU A 39 6.816 -12.812 13.016 1.00 0.35 H new ATOM 0 HA GLU A 39 9.208 -14.085 13.803 1.00 0.46 H new ATOM 0 HB2 GLU A 39 8.986 -11.710 13.702 1.00 0.59 H new ATOM 0 HB3 GLU A 39 7.645 -11.718 14.830 1.00 0.59 H new ATOM 0 HG2 GLU A 39 9.140 -12.282 16.686 1.00 0.93 H new ATOM 0 HG3 GLU A 39 10.496 -12.469 15.591 1.00 0.93 H new ATOM 629 N ILE A 40 6.665 -14.629 15.787 1.00 0.37 N ATOM 630 CA ILE A 40 6.283 -15.433 16.942 1.00 0.42 C ATOM 631 C ILE A 40 6.486 -16.912 16.637 1.00 0.43 C ATOM 632 O ILE A 40 7.047 -17.650 17.444 1.00 0.52 O ATOM 633 CB ILE A 40 4.856 -15.096 17.423 1.00 0.47 C ATOM 634 CG1 ILE A 40 4.922 -14.703 18.908 1.00 0.61 C ATOM 635 CG2 ILE A 40 3.791 -16.191 17.227 1.00 0.52 C ATOM 636 CD1 ILE A 40 5.397 -15.840 19.826 1.00 0.66 C ATOM 0 H ILE A 40 5.891 -14.198 15.282 1.00 0.37 H new ATOM 0 HA ILE A 40 6.935 -15.186 17.780 1.00 0.42 H new ATOM 0 HB ILE A 40 4.521 -14.279 16.784 1.00 0.47 H new ATOM 0 HG12 ILE A 40 5.594 -13.852 19.020 1.00 0.61 H new ATOM 0 HG13 ILE A 40 3.935 -14.374 19.232 1.00 0.61 H new ATOM 0 HG21 ILE A 40 2.831 -15.837 17.603 1.00 0.52 H new ATOM 0 HG22 ILE A 40 3.701 -16.425 16.166 1.00 0.52 H new ATOM 0 HG23 ILE A 40 4.086 -17.087 17.773 1.00 0.52 H new ATOM 0 HD11 ILE A 40 5.419 -15.490 20.858 1.00 0.66 H new ATOM 0 HD12 ILE A 40 4.712 -16.684 19.744 1.00 0.66 H new ATOM 0 HD13 ILE A 40 6.398 -16.154 19.528 1.00 0.66 H new ATOM 648 N ILE A 41 6.023 -17.360 15.471 1.00 0.41 N ATOM 649 CA ILE A 41 6.111 -18.765 15.084 1.00 0.50 C ATOM 650 C ILE A 41 7.465 -19.038 14.415 1.00 0.57 C ATOM 651 O ILE A 41 7.556 -19.685 13.375 1.00 0.77 O ATOM 652 CB ILE A 41 4.858 -19.155 14.269 1.00 0.56 C ATOM 653 CG1 ILE A 41 4.761 -20.677 14.060 1.00 1.66 C ATOM 654 CG2 ILE A 41 4.743 -18.403 12.939 1.00 1.30 C ATOM 655 CD1 ILE A 41 3.316 -21.123 13.821 1.00 1.95 C ATOM 0 H ILE A 41 5.579 -16.763 14.773 1.00 0.41 H new ATOM 0 HA ILE A 41 6.098 -19.425 15.951 1.00 0.50 H new ATOM 0 HB ILE A 41 4.005 -18.844 14.872 1.00 0.56 H new ATOM 0 HG12 ILE A 41 5.377 -20.968 13.209 1.00 1.66 H new ATOM 0 HG13 ILE A 41 5.161 -21.191 14.934 1.00 1.66 H new ATOM 0 HG21 ILE A 41 3.842 -18.724 12.417 1.00 1.30 H new ATOM 0 HG22 ILE A 41 4.690 -17.331 13.130 1.00 1.30 H new ATOM 0 HG23 ILE A 41 5.616 -18.618 12.323 1.00 1.30 H new ATOM 0 HD11 ILE A 41 3.288 -22.203 13.678 1.00 1.95 H new ATOM 0 HD12 ILE A 41 2.705 -20.855 14.683 1.00 1.95 H new ATOM 0 HD13 ILE A 41 2.925 -20.629 12.932 1.00 1.95 H new