USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot -144:sc= -0.841 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 K(o=-0.84,f=-1.7) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -2.14! K(o=-2.1!,f=-1.1) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -5.75! C(o=-5.7!,f=-5.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 160:sc= 0 (180deg=-0.0539) USER MOD Single : A 45 CYS SG : rot 72:sc=-0.00087 USER MOD Single : A 48 HIS : no HD1:sc=-0.00297 X(o=-0.003,f=-0.1) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -153:sc= -0.13 (180deg=-0.659) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.507 -1.596 -3.420 1.00 0.00 N ATOM 199 CA GLU A 15 9.934 -0.732 -2.326 1.00 0.00 C ATOM 200 C GLU A 15 8.734 -0.070 -1.655 1.00 0.00 C ATOM 201 O GLU A 15 8.471 -0.292 -0.473 1.00 0.00 O ATOM 202 CB GLU A 15 10.899 0.339 -2.840 1.00 0.00 C ATOM 203 CG GLU A 15 12.308 -0.177 -3.079 1.00 0.00 C ATOM 204 CD GLU A 15 13.297 0.938 -3.363 1.00 0.00 C ATOM 205 OE1 GLU A 15 13.688 1.642 -2.408 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.679 1.105 -4.540 1.00 0.00 O ATOM 0 HA GLU A 15 10.446 -1.349 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.509 0.751 -3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.938 1.157 -2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.639 -0.737 -2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.299 -0.872 -3.918 1.00 0.00 H new ATOM 213 N GLU A 16 8.011 0.744 -2.417 1.00 0.00 N ATOM 214 CA GLU A 16 6.840 1.439 -1.896 1.00 0.00 C ATOM 215 C GLU A 16 6.008 0.514 -1.011 1.00 0.00 C ATOM 216 O GLU A 16 5.516 0.922 0.040 1.00 0.00 O ATOM 217 CB GLU A 16 5.981 1.972 -3.045 1.00 0.00 C ATOM 218 CG GLU A 16 6.663 3.058 -3.860 1.00 0.00 C ATOM 219 CD GLU A 16 7.474 2.501 -5.013 1.00 0.00 C ATOM 220 OE1 GLU A 16 8.670 2.207 -4.808 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.914 2.359 -6.120 1.00 0.00 O ATOM 0 H GLU A 16 8.215 0.938 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 16 7.186 2.278 -1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.718 1.145 -3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.049 2.365 -2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.909 3.743 -4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.316 3.639 -3.209 1.00 0.00 H new ATOM 228 N GLU A 17 5.855 -0.732 -1.447 1.00 0.00 N ATOM 229 CA GLU A 17 5.081 -1.714 -0.696 1.00 0.00 C ATOM 230 C GLU A 17 5.723 -1.989 0.661 1.00 0.00 C ATOM 231 O GLU A 17 5.131 -1.717 1.705 1.00 0.00 O ATOM 232 CB GLU A 17 4.961 -3.017 -1.489 1.00 0.00 C ATOM 233 CG GLU A 17 4.147 -2.879 -2.765 1.00 0.00 C ATOM 234 CD GLU A 17 3.938 -4.206 -3.469 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.992 -5.253 -2.791 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.718 -4.196 -4.698 1.00 0.00 O ATOM 0 H GLU A 17 6.256 -1.086 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 17 4.084 -1.305 -0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.960 -3.372 -1.742 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.503 -3.777 -0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.177 -2.441 -2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.652 -2.189 -3.441 1.00 0.00 H new ATOM 243 N GLU A 18 6.936 -2.531 0.636 1.00 0.00 N ATOM 244 CA GLU A 18 7.658 -2.845 1.864 1.00 0.00 C ATOM 245 C GLU A 18 7.393 -1.790 2.935 1.00 0.00 C ATOM 246 O GLU A 18 6.883 -2.098 4.013 1.00 0.00 O ATOM 247 CB GLU A 18 9.160 -2.942 1.589 1.00 0.00 C ATOM 248 CG GLU A 18 9.545 -4.130 0.724 1.00 0.00 C ATOM 249 CD GLU A 18 10.934 -4.653 1.035 1.00 0.00 C ATOM 250 OE1 GLU A 18 11.061 -5.481 1.961 1.00 0.00 O ATOM 251 OE2 GLU A 18 11.892 -4.234 0.353 1.00 0.00 O ATOM 0 H GLU A 18 7.440 -2.762 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 18 7.300 -3.808 2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.491 -2.025 1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.691 -3.007 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.819 -4.930 0.868 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.496 -3.841 -0.326 1.00 0.00 H new ATOM 258 N LYS A 19 7.743 -0.546 2.631 1.00 0.00 N ATOM 259 CA LYS A 19 7.544 0.556 3.565 1.00 0.00 C ATOM 260 C LYS A 19 6.069 0.704 3.925 1.00 0.00 C ATOM 261 O LYS A 19 5.728 1.087 5.045 1.00 0.00 O ATOM 262 CB LYS A 19 8.066 1.863 2.964 1.00 0.00 C ATOM 263 CG LYS A 19 7.006 2.655 2.218 1.00 0.00 C ATOM 264 CD LYS A 19 7.613 3.477 1.093 1.00 0.00 C ATOM 265 CE LYS A 19 8.374 4.680 1.629 1.00 0.00 C ATOM 266 NZ LYS A 19 9.045 5.442 0.540 1.00 0.00 N ATOM 0 H LYS A 19 8.167 -0.275 1.744 1.00 0.00 H new ATOM 0 HA LYS A 19 8.102 0.333 4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.476 2.482 3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.886 1.638 2.282 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.261 1.972 1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.487 3.315 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.286 2.852 0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.824 3.814 0.421 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.686 5.337 2.161 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.119 4.346 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.553 6.254 0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.720 4.823 0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.332 5.783 -0.136 1.00 0.00 H new ATOM 280 N LEU A 20 5.198 0.396 2.971 1.00 0.00 N ATOM 281 CA LEU A 20 3.758 0.492 3.188 1.00 0.00 C ATOM 282 C LEU A 20 3.308 -0.467 4.285 1.00 0.00 C ATOM 283 O LEU A 20 2.652 -0.064 5.247 1.00 0.00 O ATOM 284 CB LEU A 20 3.006 0.192 1.891 1.00 0.00 C ATOM 285 CG LEU A 20 1.512 0.521 1.890 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.296 2.020 2.028 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.852 -0.001 0.622 1.00 0.00 C ATOM 0 H LEU A 20 5.463 0.077 2.039 1.00 0.00 H new ATOM 0 HA LEU A 20 3.530 1.510 3.505 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.481 0.748 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.125 -0.867 1.662 1.00 0.00 H new ATOM 0 HG LEU A 20 1.050 0.028 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.227 2.235 2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.734 2.366 2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.772 2.535 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.210 0.242 0.638 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.317 0.463 -0.248 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.976 -1.082 0.566 1.00 0.00 H new ATOM 299 N LEU A 21 3.665 -1.738 4.136 1.00 0.00 N ATOM 300 CA LEU A 21 3.299 -2.755 5.115 1.00 0.00 C ATOM 301 C LEU A 21 3.764 -2.358 6.513 1.00 0.00 C ATOM 302 O LEU A 21 3.102 -2.657 7.507 1.00 0.00 O ATOM 303 CB LEU A 21 3.906 -4.105 4.728 1.00 0.00 C ATOM 304 CG LEU A 21 3.291 -4.792 3.508 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.175 -5.733 3.932 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.773 -3.759 2.519 1.00 0.00 C ATOM 0 H LEU A 21 4.208 -2.089 3.347 1.00 0.00 H new ATOM 0 HA LEU A 21 2.212 -2.841 5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.970 -3.962 4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.819 -4.778 5.581 1.00 0.00 H new ATOM 0 HG LEU A 21 4.066 -5.379 3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.749 -6.213 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.576 -6.494 4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.399 -5.168 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.339 -4.266 1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.012 -3.145 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.597 -3.125 2.190 1.00 0.00 H new ATOM 318 N HIS A 22 4.906 -1.680 6.581 1.00 0.00 N ATOM 319 CA HIS A 22 5.458 -1.239 7.857 1.00 0.00 C ATOM 320 C HIS A 22 4.629 -0.100 8.443 1.00 0.00 C ATOM 321 O HIS A 22 4.041 -0.235 9.517 1.00 0.00 O ATOM 322 CB HIS A 22 6.909 -0.791 7.681 1.00 0.00 C ATOM 323 CG HIS A 22 7.606 -0.496 8.973 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.021 -1.480 9.846 1.00 0.00 N ATOM 325 CD2 HIS A 22 7.961 0.681 9.539 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.600 -0.920 10.893 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.577 0.391 10.731 1.00 0.00 N ATOM 0 H HIS A 22 5.466 -1.424 5.768 1.00 0.00 H new ATOM 0 HA HIS A 22 5.427 -2.081 8.549 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.459 -1.568 7.150 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.932 0.100 7.054 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.791 1.666 9.129 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.021 -1.445 11.738 1.00 0.00 H new ATOM 0 HE2 HIS A 22 8.955 1.076 11.385 1.00 0.00 H new ATOM 336 N LEU A 23 4.587 1.021 7.731 1.00 0.00 N ATOM 337 CA LEU A 23 3.830 2.185 8.181 1.00 0.00 C ATOM 338 C LEU A 23 2.368 1.824 8.421 1.00 0.00 C ATOM 339 O LEU A 23 1.825 2.074 9.497 1.00 0.00 O ATOM 340 CB LEU A 23 3.927 3.310 7.150 1.00 0.00 C ATOM 341 CG LEU A 23 5.127 4.247 7.289 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.565 4.759 5.926 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.794 5.407 8.215 1.00 0.00 C ATOM 0 H LEU A 23 5.068 1.149 6.840 1.00 0.00 H new ATOM 0 HA LEU A 23 4.260 2.526 9.123 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.954 2.863 6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.017 3.907 7.207 1.00 0.00 H new ATOM 0 HG LEU A 23 5.953 3.686 7.726 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.420 5.424 6.045 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.846 3.917 5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.743 5.304 5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.660 6.063 8.302 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.953 5.968 7.808 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.530 5.022 9.200 1.00 0.00 H new ATOM 355 N ALA A 24 1.736 1.232 7.412 1.00 0.00 N ATOM 356 CA ALA A 24 0.338 0.832 7.515 1.00 0.00 C ATOM 357 C ALA A 24 0.063 0.133 8.842 1.00 0.00 C ATOM 358 O ALA A 24 -0.904 0.450 9.535 1.00 0.00 O ATOM 359 CB ALA A 24 -0.039 -0.072 6.351 1.00 0.00 C ATOM 0 H ALA A 24 2.170 1.019 6.514 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.276 1.732 7.475 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.086 -0.363 6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.110 0.462 5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.588 -0.963 6.365 1.00 0.00 H new ATOM 365 N LYS A 25 0.919 -0.822 9.190 1.00 0.00 N ATOM 366 CA LYS A 25 0.770 -1.567 10.434 1.00 0.00 C ATOM 367 C LYS A 25 1.006 -0.665 11.641 1.00 0.00 C ATOM 368 O LYS A 25 0.273 -0.728 12.629 1.00 0.00 O ATOM 369 CB LYS A 25 1.746 -2.746 10.467 1.00 0.00 C ATOM 370 CG LYS A 25 1.816 -3.440 11.817 1.00 0.00 C ATOM 371 CD LYS A 25 2.882 -2.823 12.706 1.00 0.00 C ATOM 372 CE LYS A 25 4.235 -3.486 12.497 1.00 0.00 C ATOM 373 NZ LYS A 25 5.263 -2.957 13.436 1.00 0.00 N ATOM 0 H LYS A 25 1.724 -1.098 8.627 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.251 -1.946 10.480 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.451 -3.472 9.709 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.741 -2.391 10.198 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.847 -3.375 12.311 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.030 -4.499 11.672 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.962 -1.757 12.494 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.586 -2.919 13.751 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.137 -4.563 12.635 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.564 -3.325 11.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.171 -3.434 13.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.375 -1.934 13.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.962 -3.133 14.416 1.00 0.00 H new ATOM 387 N LEU A 26 2.031 0.176 11.554 1.00 0.00 N ATOM 388 CA LEU A 26 2.362 1.093 12.639 1.00 0.00 C ATOM 389 C LEU A 26 1.164 1.967 12.998 1.00 0.00 C ATOM 390 O LEU A 26 0.759 2.036 14.158 1.00 0.00 O ATOM 391 CB LEU A 26 3.549 1.973 12.244 1.00 0.00 C ATOM 392 CG LEU A 26 4.901 1.267 12.133 1.00 0.00 C ATOM 393 CD1 LEU A 26 5.789 1.971 11.119 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.583 1.205 13.491 1.00 0.00 C ATOM 0 H LEU A 26 2.647 0.242 10.744 1.00 0.00 H new ATOM 0 HA LEU A 26 2.631 0.501 13.513 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.326 2.440 11.285 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.640 2.776 12.976 1.00 0.00 H new ATOM 0 HG LEU A 26 4.730 0.247 11.788 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.747 1.455 11.054 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.304 1.962 10.143 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.953 3.002 11.433 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.544 0.699 13.393 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.742 2.216 13.865 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.953 0.655 14.190 1.00 0.00 H new ATOM 406 N MET A 27 0.600 2.631 11.994 1.00 0.00 N ATOM 407 CA MET A 27 -0.554 3.497 12.204 1.00 0.00 C ATOM 408 C MET A 27 -1.612 3.264 11.130 1.00 0.00 C ATOM 409 O MET A 27 -1.692 3.986 10.137 1.00 0.00 O ATOM 410 CB MET A 27 -0.124 4.965 12.202 1.00 0.00 C ATOM 411 CG MET A 27 1.144 5.228 12.999 1.00 0.00 C ATOM 412 SD MET A 27 1.648 6.959 12.951 1.00 0.00 S ATOM 413 CE MET A 27 2.702 6.964 11.504 1.00 0.00 C ATOM 0 H MET A 27 0.923 2.586 11.028 1.00 0.00 H new ATOM 0 HA MET A 27 -0.987 3.254 13.174 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.030 5.289 11.173 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.932 5.572 12.610 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.986 4.928 14.035 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.950 4.608 12.607 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.804 7.983 11.132 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.685 6.574 11.768 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.260 6.338 10.729 1.00 0.00 H new ATOM 423 N PRO A 28 -2.443 2.230 11.332 1.00 0.00 N ATOM 424 CA PRO A 28 -3.511 1.878 10.392 1.00 0.00 C ATOM 425 C PRO A 28 -4.636 2.908 10.380 1.00 0.00 C ATOM 426 O PRO A 28 -5.596 2.786 9.618 1.00 0.00 O ATOM 427 CB PRO A 28 -4.021 0.535 10.920 1.00 0.00 C ATOM 428 CG PRO A 28 -3.685 0.548 12.372 1.00 0.00 C ATOM 429 CD PRO A 28 -2.405 1.327 12.494 1.00 0.00 C ATOM 0 HA PRO A 28 -3.152 1.838 9.364 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.094 0.429 10.763 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.540 -0.300 10.410 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.482 1.013 12.953 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.563 -0.466 12.753 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.359 1.881 13.432 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.533 0.674 12.467 1.00 0.00 H new ATOM 437 N THR A 29 -4.512 3.923 11.229 1.00 0.00 N ATOM 438 CA THR A 29 -5.518 4.974 11.316 1.00 0.00 C ATOM 439 C THR A 29 -4.886 6.354 11.171 1.00 0.00 C ATOM 440 O THR A 29 -5.446 7.352 11.623 1.00 0.00 O ATOM 441 CB THR A 29 -6.282 4.910 12.652 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.360 4.969 13.747 1.00 0.00 O ATOM 443 CG2 THR A 29 -7.105 3.634 12.745 1.00 0.00 C ATOM 0 H THR A 29 -3.724 4.039 11.867 1.00 0.00 H new ATOM 0 HA THR A 29 -6.218 4.810 10.497 1.00 0.00 H new ATOM 0 HB THR A 29 -6.958 5.764 12.699 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.854 4.930 14.593 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.635 3.612 13.697 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.825 3.605 11.928 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.445 2.769 12.677 1.00 0.00 H new ATOM 451 N GLN A 30 -3.719 6.401 10.536 1.00 0.00 N ATOM 452 CA GLN A 30 -3.013 7.660 10.331 1.00 0.00 C ATOM 453 C GLN A 30 -2.594 7.819 8.873 1.00 0.00 C ATOM 454 O GLN A 30 -1.521 8.344 8.579 1.00 0.00 O ATOM 455 CB GLN A 30 -1.782 7.732 11.238 1.00 0.00 C ATOM 456 CG GLN A 30 -2.121 7.873 12.713 1.00 0.00 C ATOM 457 CD GLN A 30 -3.171 8.936 12.972 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.973 10.110 12.658 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.296 8.528 13.547 1.00 0.00 N ATOM 0 H GLN A 30 -3.243 5.583 10.155 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.692 8.474 10.585 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.183 6.833 11.096 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.165 8.577 10.933 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.477 6.916 13.093 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.216 8.119 13.268 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.417 7.545 13.790 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.039 9.198 13.746 1.00 0.00 H new ATOM 468 N TRP A 31 -3.449 7.361 7.965 1.00 0.00 N ATOM 469 CA TRP A 31 -3.167 7.452 6.537 1.00 0.00 C ATOM 470 C TRP A 31 -2.788 8.876 6.147 1.00 0.00 C ATOM 471 O TRP A 31 -1.910 9.087 5.310 1.00 0.00 O ATOM 472 CB TRP A 31 -4.381 6.993 5.727 1.00 0.00 C ATOM 473 CG TRP A 31 -4.841 5.611 6.077 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.975 5.273 6.760 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.177 4.382 5.764 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.056 3.907 6.890 1.00 0.00 N ATOM 477 CE2 TRP A 31 -4.966 3.338 6.286 1.00 0.00 C ATOM 478 CE3 TRP A 31 -2.995 4.061 5.091 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.607 1.998 6.157 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.641 2.731 4.964 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.445 1.713 5.494 1.00 0.00 C ATOM 0 H TRP A 31 -4.342 6.924 8.192 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.323 6.798 6.315 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.201 7.693 5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.135 7.028 4.666 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.701 5.976 7.142 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.806 3.400 7.360 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.369 4.838 4.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.224 1.212 6.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.729 2.472 4.447 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.141 0.683 5.377 1.00 0.00 H new ATOM 492 N ARG A 32 -3.455 9.850 6.757 1.00 0.00 N ATOM 493 CA ARG A 32 -3.188 11.254 6.472 1.00 0.00 C ATOM 494 C ARG A 32 -1.767 11.632 6.882 1.00 0.00 C ATOM 495 O ARG A 32 -1.208 12.614 6.393 1.00 0.00 O ATOM 496 CB ARG A 32 -4.194 12.146 7.202 1.00 0.00 C ATOM 497 CG ARG A 32 -5.549 12.221 6.518 1.00 0.00 C ATOM 498 CD ARG A 32 -5.492 13.073 5.260 1.00 0.00 C ATOM 499 NE ARG A 32 -6.526 12.700 4.298 1.00 0.00 N ATOM 500 CZ ARG A 32 -6.905 13.476 3.289 1.00 0.00 C ATOM 501 NH1 ARG A 32 -6.338 14.661 3.110 1.00 0.00 N ATOM 502 NH2 ARG A 32 -7.854 13.067 2.456 1.00 0.00 N ATOM 0 H ARG A 32 -4.185 9.692 7.452 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.291 11.406 5.397 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.329 11.772 8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.782 13.152 7.285 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.885 11.216 6.263 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.283 12.637 7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.608 14.123 5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.511 12.969 4.796 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.982 11.794 4.407 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.609 14.979 3.748 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.631 15.255 2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.293 12.156 2.591 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.144 13.664 1.681 1.00 0.00 H new ATOM 516 N THR A 33 -1.188 10.844 7.783 1.00 0.00 N ATOM 517 CA THR A 33 0.166 11.096 8.259 1.00 0.00 C ATOM 518 C THR A 33 1.180 10.234 7.516 1.00 0.00 C ATOM 519 O THR A 33 2.304 10.666 7.256 1.00 0.00 O ATOM 520 CB THR A 33 0.289 10.825 9.771 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.702 11.572 10.485 1.00 0.00 O ATOM 522 CG2 THR A 33 1.674 11.198 10.277 1.00 0.00 C ATOM 0 H THR A 33 -1.636 10.026 8.197 1.00 0.00 H new ATOM 0 HA THR A 33 0.378 12.148 8.067 1.00 0.00 H new ATOM 0 HB THR A 33 0.132 9.760 9.940 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.618 11.393 11.445 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.737 10.998 11.347 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.424 10.606 9.753 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.855 12.257 10.095 1.00 0.00 H new ATOM 530 N ILE A 34 0.777 9.015 7.175 1.00 0.00 N ATOM 531 CA ILE A 34 1.651 8.094 6.460 1.00 0.00 C ATOM 532 C ILE A 34 1.755 8.468 4.985 1.00 0.00 C ATOM 533 O ILE A 34 2.740 8.147 4.321 1.00 0.00 O ATOM 534 CB ILE A 34 1.153 6.641 6.575 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.142 6.197 8.039 1.00 0.00 C ATOM 536 CG2 ILE A 34 2.025 5.715 5.741 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.488 4.851 8.258 1.00 0.00 C ATOM 0 H ILE A 34 -0.149 8.642 7.382 1.00 0.00 H new ATOM 0 HA ILE A 34 2.635 8.170 6.922 1.00 0.00 H new ATOM 0 HB ILE A 34 0.134 6.590 6.192 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.168 6.157 8.406 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.620 6.947 8.634 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.661 4.692 5.832 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.986 6.022 4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.054 5.767 6.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.517 4.601 9.319 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.548 4.891 7.922 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.024 4.090 7.691 1.00 0.00 H new ATOM 549 N ALA A 35 0.733 9.151 4.480 1.00 0.00 N ATOM 550 CA ALA A 35 0.710 9.573 3.085 1.00 0.00 C ATOM 551 C ALA A 35 1.979 10.339 2.723 1.00 0.00 C ATOM 552 O ALA A 35 2.711 9.975 1.803 1.00 0.00 O ATOM 553 CB ALA A 35 -0.520 10.426 2.811 1.00 0.00 C ATOM 0 H ALA A 35 -0.090 9.424 5.017 1.00 0.00 H new ATOM 0 HA ALA A 35 0.665 8.680 2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.524 10.734 1.765 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.419 9.847 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.500 11.309 3.449 1.00 0.00 H new ATOM 559 N PRO A 36 2.246 11.426 3.462 1.00 0.00 N ATOM 560 CA PRO A 36 3.426 12.266 3.237 1.00 0.00 C ATOM 561 C PRO A 36 4.721 11.562 3.627 1.00 0.00 C ATOM 562 O PRO A 36 5.814 12.061 3.358 1.00 0.00 O ATOM 563 CB PRO A 36 3.180 13.475 4.143 1.00 0.00 C ATOM 564 CG PRO A 36 2.284 12.965 5.219 1.00 0.00 C ATOM 565 CD PRO A 36 1.416 11.919 4.574 1.00 0.00 C ATOM 0 HA PRO A 36 3.548 12.523 2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.114 13.858 4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.714 14.293 3.594 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.862 12.540 6.040 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.680 13.770 5.638 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.163 11.121 5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.476 12.341 4.218 1.00 0.00 H new ATOM 573 N ILE A 37 4.591 10.402 4.261 1.00 0.00 N ATOM 574 CA ILE A 37 5.751 9.630 4.687 1.00 0.00 C ATOM 575 C ILE A 37 6.151 8.609 3.627 1.00 0.00 C ATOM 576 O ILE A 37 7.281 8.119 3.617 1.00 0.00 O ATOM 577 CB ILE A 37 5.484 8.897 6.014 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.195 9.904 7.129 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.670 8.017 6.382 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.681 9.266 8.401 1.00 0.00 C ATOM 0 H ILE A 37 3.693 9.976 4.491 1.00 0.00 H new ATOM 0 HA ILE A 37 6.566 10.339 4.831 1.00 0.00 H new ATOM 0 HB ILE A 37 4.609 8.260 5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.107 10.458 7.353 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.462 10.628 6.773 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.466 7.506 7.323 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.834 7.280 5.596 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.561 8.635 6.491 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.498 10.039 9.147 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.752 8.736 8.192 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.423 8.563 8.781 1.00 0.00 H new ATOM 592 N ILE A 38 5.218 8.295 2.734 1.00 0.00 N ATOM 593 CA ILE A 38 5.475 7.335 1.668 1.00 0.00 C ATOM 594 C ILE A 38 5.532 8.025 0.309 1.00 0.00 C ATOM 595 O ILE A 38 6.341 7.668 -0.546 1.00 0.00 O ATOM 596 CB ILE A 38 4.396 6.237 1.628 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.495 5.348 2.870 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.534 5.404 0.362 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.657 4.092 2.782 1.00 0.00 C ATOM 0 H ILE A 38 4.278 8.691 2.728 1.00 0.00 H new ATOM 0 HA ILE A 38 6.441 6.877 1.881 1.00 0.00 H new ATOM 0 HB ILE A 38 3.415 6.713 1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.537 5.070 3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.185 5.922 3.743 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.764 4.632 0.349 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.419 6.047 -0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.518 4.935 0.340 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.776 3.511 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.608 4.362 2.658 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.982 3.497 1.929 1.00 0.00 H new ATOM 611 N GLY A 39 4.669 9.018 0.118 1.00 0.00 N ATOM 612 CA GLY A 39 4.639 9.744 -1.138 1.00 0.00 C ATOM 613 C GLY A 39 3.267 9.731 -1.783 1.00 0.00 C ATOM 614 O GLY A 39 2.922 10.636 -2.542 1.00 0.00 O ATOM 0 H GLY A 39 3.990 9.333 0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.946 10.775 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.364 9.306 -1.824 1.00 0.00 H new ATOM 618 N ARG A 40 2.484 8.700 -1.482 1.00 0.00 N ATOM 619 CA ARG A 40 1.143 8.571 -2.040 1.00 0.00 C ATOM 620 C ARG A 40 0.106 9.201 -1.115 1.00 0.00 C ATOM 621 O ARG A 40 0.427 9.637 -0.009 1.00 0.00 O ATOM 622 CB ARG A 40 0.805 7.098 -2.276 1.00 0.00 C ATOM 623 CG ARG A 40 1.291 6.568 -3.615 1.00 0.00 C ATOM 624 CD ARG A 40 2.696 5.995 -3.510 1.00 0.00 C ATOM 625 NE ARG A 40 3.410 6.062 -4.782 1.00 0.00 N ATOM 626 CZ ARG A 40 4.077 7.135 -5.194 1.00 0.00 C ATOM 627 NH1 ARG A 40 4.121 8.223 -4.438 1.00 0.00 N ATOM 628 NH2 ARG A 40 4.703 7.119 -6.364 1.00 0.00 N ATOM 0 H ARG A 40 2.755 7.942 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 40 1.121 9.098 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.245 6.501 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.275 6.968 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.608 5.797 -3.972 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.278 7.371 -4.352 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.255 6.542 -2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.641 4.958 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 40 3.396 5.241 -5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.642 8.238 -3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.634 9.045 -4.757 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.672 6.283 -6.947 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.215 7.943 -6.680 1.00 0.00 H new ATOM 642 N THR A 41 -1.141 9.245 -1.575 1.00 0.00 N ATOM 643 CA THR A 41 -2.225 9.822 -0.790 1.00 0.00 C ATOM 644 C THR A 41 -2.780 8.812 0.207 1.00 0.00 C ATOM 645 O THR A 41 -2.781 7.609 -0.049 1.00 0.00 O ATOM 646 CB THR A 41 -3.370 10.318 -1.693 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.852 9.243 -2.508 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.904 11.463 -2.580 1.00 0.00 C ATOM 0 H THR A 41 -1.425 8.888 -2.487 1.00 0.00 H new ATOM 0 HA THR A 41 -1.806 10.670 -0.248 1.00 0.00 H new ATOM 0 HB THR A 41 -4.176 10.679 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.103 9.588 -3.390 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.730 11.796 -3.208 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.565 12.291 -1.957 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.082 11.123 -3.211 1.00 0.00 H new ATOM 656 N ALA A 42 -3.252 9.309 1.346 1.00 0.00 N ATOM 657 CA ALA A 42 -3.813 8.450 2.381 1.00 0.00 C ATOM 658 C ALA A 42 -4.688 7.359 1.773 1.00 0.00 C ATOM 659 O ALA A 42 -4.507 6.175 2.057 1.00 0.00 O ATOM 660 CB ALA A 42 -4.612 9.276 3.377 1.00 0.00 C ATOM 0 H ALA A 42 -3.257 10.303 1.575 1.00 0.00 H new ATOM 0 HA ALA A 42 -2.988 7.968 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.025 8.621 4.144 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.960 10.015 3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.425 9.785 2.859 1.00 0.00 H new ATOM 666 N ALA A 43 -5.637 7.765 0.937 1.00 0.00 N ATOM 667 CA ALA A 43 -6.539 6.821 0.289 1.00 0.00 C ATOM 668 C ALA A 43 -5.765 5.807 -0.546 1.00 0.00 C ATOM 669 O ALA A 43 -6.069 4.614 -0.528 1.00 0.00 O ATOM 670 CB ALA A 43 -7.545 7.564 -0.579 1.00 0.00 C ATOM 0 H ALA A 43 -5.801 8.741 0.692 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.077 6.278 1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.213 6.847 -1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.128 8.245 0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.016 8.133 -1.344 1.00 0.00 H new ATOM 676 N GLN A 44 -4.765 6.288 -1.276 1.00 0.00 N ATOM 677 CA GLN A 44 -3.948 5.422 -2.119 1.00 0.00 C ATOM 678 C GLN A 44 -3.201 4.392 -1.278 1.00 0.00 C ATOM 679 O GLN A 44 -3.190 3.203 -1.601 1.00 0.00 O ATOM 680 CB GLN A 44 -2.954 6.254 -2.930 1.00 0.00 C ATOM 681 CG GLN A 44 -3.541 6.828 -4.209 1.00 0.00 C ATOM 682 CD GLN A 44 -2.500 7.508 -5.076 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.384 7.011 -5.230 1.00 0.00 O ATOM 684 NE2 GLN A 44 -2.860 8.652 -5.647 1.00 0.00 N ATOM 0 H GLN A 44 -4.500 7.273 -1.301 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.611 4.893 -2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.587 7.072 -2.310 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.094 5.633 -3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.015 6.028 -4.777 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.322 7.545 -3.956 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.796 9.027 -5.492 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.201 9.155 -6.241 1.00 0.00 H new ATOM 693 N CYS A 45 -2.579 4.855 -0.200 1.00 0.00 N ATOM 694 CA CYS A 45 -1.828 3.974 0.687 1.00 0.00 C ATOM 695 C CYS A 45 -2.738 2.913 1.298 1.00 0.00 C ATOM 696 O CYS A 45 -2.386 1.735 1.354 1.00 0.00 O ATOM 697 CB CYS A 45 -1.154 4.785 1.795 1.00 0.00 C ATOM 698 SG CYS A 45 0.150 5.892 1.210 1.00 0.00 S ATOM 0 H CYS A 45 -2.580 5.835 0.081 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.061 3.473 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.912 5.374 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.731 4.098 2.528 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.382 6.885 0.562 1.00 0.00 H new ATOM 704 N LEU A 46 -3.909 3.340 1.757 1.00 0.00 N ATOM 705 CA LEU A 46 -4.871 2.428 2.367 1.00 0.00 C ATOM 706 C LEU A 46 -5.424 1.451 1.334 1.00 0.00 C ATOM 707 O LEU A 46 -5.504 0.249 1.584 1.00 0.00 O ATOM 708 CB LEU A 46 -6.016 3.215 3.007 1.00 0.00 C ATOM 709 CG LEU A 46 -7.255 2.405 3.390 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.904 1.352 4.429 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.352 3.323 3.908 1.00 0.00 C ATOM 0 H LEU A 46 -4.216 4.312 1.719 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.355 1.858 3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.636 3.706 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.320 4.002 2.317 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.624 1.897 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.798 0.785 4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.152 0.676 4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.510 1.838 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.226 2.730 4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.993 3.858 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.623 4.039 3.133 1.00 0.00 H new ATOM 723 N GLU A 47 -5.804 1.977 0.174 1.00 0.00 N ATOM 724 CA GLU A 47 -6.349 1.150 -0.897 1.00 0.00 C ATOM 725 C GLU A 47 -5.318 0.132 -1.376 1.00 0.00 C ATOM 726 O GLU A 47 -5.604 -1.063 -1.464 1.00 0.00 O ATOM 727 CB GLU A 47 -6.800 2.025 -2.068 1.00 0.00 C ATOM 728 CG GLU A 47 -7.741 1.319 -3.029 1.00 0.00 C ATOM 729 CD GLU A 47 -8.510 2.285 -3.908 1.00 0.00 C ATOM 730 OE1 GLU A 47 -7.890 3.233 -4.433 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.733 2.092 -4.072 1.00 0.00 O ATOM 0 H GLU A 47 -5.745 2.971 -0.048 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.211 0.611 -0.503 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.294 2.914 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.921 2.364 -2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.168 0.638 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.445 0.711 -2.461 1.00 0.00 H new ATOM 738 N HIS A 48 -4.118 0.613 -1.685 1.00 0.00 N ATOM 739 CA HIS A 48 -3.044 -0.255 -2.155 1.00 0.00 C ATOM 740 C HIS A 48 -2.617 -1.231 -1.064 1.00 0.00 C ATOM 741 O HIS A 48 -2.536 -2.438 -1.294 1.00 0.00 O ATOM 742 CB HIS A 48 -1.845 0.581 -2.606 1.00 0.00 C ATOM 743 CG HIS A 48 -0.938 -0.138 -3.556 1.00 0.00 C ATOM 744 ND1 HIS A 48 -1.368 -0.662 -4.757 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.384 -0.417 -3.478 1.00 0.00 C ATOM 746 CE1 HIS A 48 -0.350 -1.233 -5.375 1.00 0.00 C ATOM 747 NE2 HIS A 48 0.725 -1.098 -4.620 1.00 0.00 N ATOM 0 H HIS A 48 -3.865 1.599 -1.618 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.418 -0.828 -3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -2.206 1.493 -3.081 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.273 0.884 -1.729 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.047 -0.153 -2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -0.390 -1.727 -6.335 1.00 0.00 H new ATOM 0 HE2 HIS A 48 1.657 -1.444 -4.848 1.00 0.00 H new ATOM 756 N TYR A 49 -2.345 -0.702 0.124 1.00 0.00 N ATOM 757 CA TYR A 49 -1.924 -1.526 1.250 1.00 0.00 C ATOM 758 C TYR A 49 -2.856 -2.720 1.430 1.00 0.00 C ATOM 759 O TYR A 49 -2.459 -3.867 1.229 1.00 0.00 O ATOM 760 CB TYR A 49 -1.888 -0.694 2.533 1.00 0.00 C ATOM 761 CG TYR A 49 -1.840 -1.527 3.794 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.721 -2.292 4.102 1.00 0.00 C ATOM 763 CD2 TYR A 49 -2.912 -1.551 4.676 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.673 -3.056 5.252 1.00 0.00 C ATOM 765 CE2 TYR A 49 -2.872 -2.310 5.830 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.750 -3.061 6.113 1.00 0.00 C ATOM 767 OH TYR A 49 -1.707 -3.820 7.260 1.00 0.00 O ATOM 0 H TYR A 49 -2.409 0.295 0.332 1.00 0.00 H new ATOM 0 HA TYR A 49 -0.922 -1.899 1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.017 -0.039 2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.769 -0.052 2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.125 -2.289 3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.793 -0.966 4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.203 -3.646 5.475 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.714 -2.315 6.506 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.545 -3.711 7.756 1.00 0.00 H new ATOM 777 N GLU A 50 -4.099 -2.440 1.811 1.00 0.00 N ATOM 778 CA GLU A 50 -5.089 -3.490 2.019 1.00 0.00 C ATOM 779 C GLU A 50 -5.057 -4.501 0.877 1.00 0.00 C ATOM 780 O GLU A 50 -5.073 -5.711 1.103 1.00 0.00 O ATOM 781 CB GLU A 50 -6.489 -2.886 2.141 1.00 0.00 C ATOM 782 CG GLU A 50 -6.689 -2.064 3.404 1.00 0.00 C ATOM 783 CD GLU A 50 -8.150 -1.765 3.680 1.00 0.00 C ATOM 784 OE1 GLU A 50 -8.752 -0.990 2.907 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.690 -2.304 4.667 1.00 0.00 O ATOM 0 H GLU A 50 -4.444 -1.495 1.982 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.843 -4.007 2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.680 -2.255 1.273 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.225 -3.689 2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.265 -2.600 4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.141 -1.126 3.313 1.00 0.00 H new ATOM 792 N PHE A 51 -5.013 -3.996 -0.352 1.00 0.00 N ATOM 793 CA PHE A 51 -4.981 -4.854 -1.531 1.00 0.00 C ATOM 794 C PHE A 51 -3.829 -5.851 -1.447 1.00 0.00 C ATOM 795 O PHE A 51 -3.972 -7.015 -1.822 1.00 0.00 O ATOM 796 CB PHE A 51 -4.848 -4.008 -2.799 1.00 0.00 C ATOM 797 CG PHE A 51 -4.417 -4.797 -4.002 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.326 -5.576 -4.699 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.101 -4.760 -4.437 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.933 -6.303 -5.807 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.702 -5.484 -5.544 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.619 -6.257 -6.229 1.00 0.00 C ATOM 0 H PHE A 51 -4.999 -2.997 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 51 -5.917 -5.411 -1.571 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.805 -3.531 -3.011 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.127 -3.210 -2.620 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.355 -5.616 -4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.379 -4.158 -3.904 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.652 -6.906 -6.342 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.674 -5.446 -5.873 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.309 -6.825 -7.094 1.00 0.00 H new ATOM 812 N LEU A 52 -2.687 -5.386 -0.953 1.00 0.00 N ATOM 813 CA LEU A 52 -1.509 -6.235 -0.820 1.00 0.00 C ATOM 814 C LEU A 52 -1.800 -7.432 0.080 1.00 0.00 C ATOM 815 O LEU A 52 -1.445 -8.567 -0.244 1.00 0.00 O ATOM 816 CB LEU A 52 -0.337 -5.431 -0.254 1.00 0.00 C ATOM 817 CG LEU A 52 0.188 -4.299 -1.138 1.00 0.00 C ATOM 818 CD1 LEU A 52 1.369 -3.607 -0.474 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.582 -4.831 -2.509 1.00 0.00 C ATOM 0 H LEU A 52 -2.552 -4.425 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.244 -6.604 -1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.642 -5.007 0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.485 -6.118 -0.051 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.609 -3.567 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.729 -2.804 -1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.056 -3.191 0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.169 -4.329 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.953 -4.011 -3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.363 -5.583 -2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.288 -5.280 -2.989 1.00 0.00 H new ATOM 831 N LEU A 53 -2.449 -7.173 1.210 1.00 0.00 N ATOM 832 CA LEU A 53 -2.790 -8.229 2.156 1.00 0.00 C ATOM 833 C LEU A 53 -3.536 -9.363 1.460 1.00 0.00 C ATOM 834 O LEU A 53 -3.153 -10.528 1.566 1.00 0.00 O ATOM 835 CB LEU A 53 -3.642 -7.665 3.294 1.00 0.00 C ATOM 836 CG LEU A 53 -2.906 -6.801 4.319 1.00 0.00 C ATOM 837 CD1 LEU A 53 -1.918 -7.640 5.114 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.194 -5.646 3.629 1.00 0.00 C ATOM 0 H LEU A 53 -2.750 -6.240 1.493 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.863 -8.628 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.446 -7.072 2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.109 -8.498 3.819 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.640 -6.388 5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.404 -7.008 5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.453 -8.432 5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.188 -8.082 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.676 -5.042 4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.472 -6.039 2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.924 -5.029 3.105 1.00 0.00 H new ATOM 850 N ASP A 54 -4.602 -9.014 0.748 1.00 0.00 N ATOM 851 CA ASP A 54 -5.401 -10.001 0.032 1.00 0.00 C ATOM 852 C ASP A 54 -4.612 -10.600 -1.128 1.00 0.00 C ATOM 853 O ASP A 54 -4.661 -11.806 -1.370 1.00 0.00 O ATOM 854 CB ASP A 54 -6.691 -9.366 -0.487 1.00 0.00 C ATOM 855 CG ASP A 54 -7.827 -10.365 -0.592 1.00 0.00 C ATOM 856 OD1 ASP A 54 -7.768 -11.240 -1.481 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.775 -10.272 0.216 1.00 0.00 O ATOM 0 H ASP A 54 -4.933 -8.054 0.651 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.654 -10.801 0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.986 -8.554 0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.507 -8.925 -1.467 1.00 0.00 H new ATOM 862 N LYS A 55 -3.885 -9.749 -1.844 1.00 0.00 N ATOM 863 CA LYS A 55 -3.084 -10.192 -2.980 1.00 0.00 C ATOM 864 C LYS A 55 -2.167 -11.345 -2.582 1.00 0.00 C ATOM 865 O LYS A 55 -2.054 -12.337 -3.301 1.00 0.00 O ATOM 866 CB LYS A 55 -2.253 -9.031 -3.528 1.00 0.00 C ATOM 867 CG LYS A 55 -1.302 -9.436 -4.642 1.00 0.00 C ATOM 868 CD LYS A 55 -0.191 -8.416 -4.825 1.00 0.00 C ATOM 869 CE LYS A 55 1.051 -9.048 -5.434 1.00 0.00 C ATOM 870 NZ LYS A 55 1.643 -10.082 -4.540 1.00 0.00 N ATOM 0 H LYS A 55 -3.834 -8.747 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.763 -10.543 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.925 -8.257 -3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.678 -8.590 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.869 -10.410 -4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.857 -9.542 -5.574 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.541 -7.607 -5.466 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.060 -7.973 -3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.796 -9.500 -6.393 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.792 -8.274 -5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.663 -10.159 -4.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.492 -9.810 -3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.188 -10.999 -4.721 1.00 0.00 H new ATOM 884 N ALA A 56 -1.516 -11.207 -1.432 1.00 0.00 N ATOM 885 CA ALA A 56 -0.612 -12.238 -0.937 1.00 0.00 C ATOM 886 C ALA A 56 -1.278 -13.609 -0.962 1.00 0.00 C ATOM 887 O ALA A 56 -0.670 -14.597 -1.373 1.00 0.00 O ATOM 888 CB ALA A 56 -0.147 -11.900 0.471 1.00 0.00 C ATOM 0 H ALA A 56 -1.598 -10.391 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 56 0.256 -12.273 -1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.527 -12.678 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.375 -10.943 0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.010 -11.836 1.134 1.00 0.00 H new