USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 495 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 25 GLN : amide:sc=-0.00182 K(o=-0.0018,f=-2.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.0311 X(o=-0.031,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0893 K(o=-0.089,f=-1.7!) USER MOD Single : A 52 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.002) USER MOD Single : A 58 GLN : amide:sc= -0.0563 X(o=-0.056,f=-0.16) USER MOD Single : A 61 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-3.9!) USER MOD Single : A 62 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.01) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.501 X(o=-0.5,f=-0.025) USER MOD Single : A 66 TYR OH : rot -171:sc= -0.278 USER MOD Single : A 67 TYR OH : rot -50:sc= -1.99! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 142:sc=-0.00986 (180deg=-0.638) USER MOD Single : A 72 GLN : amide:sc=-0.00642 K(o=-0.0064,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 6.767 3.690 -10.362 1.00 0.00 N ATOM 181 CA ILE A 17 6.804 4.221 -9.005 1.00 0.00 C ATOM 182 C ILE A 17 7.568 5.540 -8.951 1.00 0.00 C ATOM 183 O ILE A 17 8.559 5.724 -9.658 1.00 0.00 O ATOM 184 CB ILE A 17 7.455 3.223 -8.028 1.00 0.00 C ATOM 185 CG1 ILE A 17 6.726 1.879 -8.076 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.449 3.786 -6.615 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.395 0.799 -7.255 1.00 0.00 C ATOM 0 HA ILE A 17 5.770 4.390 -8.704 1.00 0.00 H new ATOM 0 HB ILE A 17 8.490 3.063 -8.330 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.705 2.016 -7.719 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.660 1.548 -9.112 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.912 3.070 -5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.009 4.721 -6.593 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.422 3.971 -6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.824 -0.126 -7.336 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.407 0.634 -7.626 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.437 1.109 -6.211 1.00 0.00 H new ATOM 199 N ILE A 18 7.100 6.453 -8.107 1.00 0.00 N ATOM 200 CA ILE A 18 7.741 7.754 -7.959 1.00 0.00 C ATOM 201 C ILE A 18 8.327 7.923 -6.561 1.00 0.00 C ATOM 202 O ILE A 18 7.679 7.644 -5.552 1.00 0.00 O ATOM 203 CB ILE A 18 6.752 8.903 -8.231 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.133 8.754 -9.622 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.451 10.247 -8.097 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.123 9.831 -9.953 1.00 0.00 C ATOM 0 H ILE A 18 6.280 6.316 -7.516 1.00 0.00 H new ATOM 0 HA ILE A 18 8.545 7.795 -8.694 1.00 0.00 H new ATOM 0 HB ILE A 18 5.952 8.857 -7.492 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.928 8.771 -10.368 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.650 7.780 -9.693 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.739 11.049 -8.292 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.847 10.352 -7.087 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.269 10.305 -8.816 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.726 9.662 -10.954 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.308 9.801 -9.229 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.606 10.807 -9.915 1.00 0.00 H new ATOM 218 N PRO A 19 9.582 8.391 -6.498 1.00 0.00 N ATOM 219 CA PRO A 19 10.282 8.609 -5.229 1.00 0.00 C ATOM 220 C PRO A 19 9.702 9.779 -4.441 1.00 0.00 C ATOM 221 O PRO A 19 9.941 10.946 -4.750 1.00 0.00 O ATOM 222 CB PRO A 19 11.717 8.918 -5.665 1.00 0.00 C ATOM 223 CG PRO A 19 11.586 9.458 -7.047 1.00 0.00 C ATOM 224 CD PRO A 19 10.414 8.744 -7.661 1.00 0.00 C ATOM 0 HA PRO A 19 10.199 7.749 -4.564 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.185 9.643 -5.000 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.338 8.022 -5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.422 10.535 -7.031 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.495 9.283 -7.622 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.876 9.383 -8.361 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.728 7.859 -8.214 1.00 0.00 H new ATOM 232 N PRO A 20 8.921 9.461 -3.398 1.00 0.00 N ATOM 233 CA PRO A 20 8.292 10.472 -2.543 1.00 0.00 C ATOM 234 C PRO A 20 9.307 11.216 -1.682 1.00 0.00 C ATOM 235 O PRO A 20 10.465 10.817 -1.561 1.00 0.00 O ATOM 236 CB PRO A 20 7.344 9.652 -1.664 1.00 0.00 C ATOM 237 CG PRO A 20 7.941 8.288 -1.632 1.00 0.00 C ATOM 238 CD PRO A 20 8.593 8.090 -2.972 1.00 0.00 C ATOM 0 HA PRO A 20 7.793 11.246 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.268 10.075 -0.662 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.336 9.633 -2.079 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.670 8.200 -0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.177 7.532 -1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.485 7.468 -2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.922 7.600 -3.677 1.00 0.00 H new ATOM 246 N PRO A 21 8.864 12.323 -1.068 1.00 0.00 N ATOM 247 CA PRO A 21 9.718 13.146 -0.207 1.00 0.00 C ATOM 248 C PRO A 21 10.070 12.445 1.100 1.00 0.00 C ATOM 249 O PRO A 21 9.477 11.430 1.468 1.00 0.00 O ATOM 250 CB PRO A 21 8.860 14.384 0.065 1.00 0.00 C ATOM 251 CG PRO A 21 7.456 13.916 -0.100 1.00 0.00 C ATOM 252 CD PRO A 21 7.495 12.858 -1.168 1.00 0.00 C ATOM 0 HA PRO A 21 10.676 13.369 -0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.032 14.772 1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.094 15.188 -0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.067 13.513 0.835 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.802 14.739 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.747 12.084 -0.994 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.298 13.276 -2.155 1.00 0.00 H new ATOM 260 N PRO A 22 11.059 12.995 1.821 1.00 0.00 N ATOM 261 CA PRO A 22 11.511 12.439 3.099 1.00 0.00 C ATOM 262 C PRO A 22 10.476 12.611 4.206 1.00 0.00 C ATOM 263 O PRO A 22 10.584 12.002 5.270 1.00 0.00 O ATOM 264 CB PRO A 22 12.770 13.250 3.414 1.00 0.00 C ATOM 265 CG PRO A 22 12.581 14.539 2.691 1.00 0.00 C ATOM 266 CD PRO A 22 11.810 14.204 1.444 1.00 0.00 C ATOM 0 HA PRO A 22 11.684 11.365 3.037 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.880 13.410 4.487 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.668 12.734 3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.036 15.255 3.306 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.541 14.994 2.446 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.144 15.016 1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.473 14.018 0.599 1.00 0.00 H new ATOM 274 N ASP A 23 9.474 13.444 3.947 1.00 0.00 N ATOM 275 CA ASP A 23 8.418 13.695 4.921 1.00 0.00 C ATOM 276 C ASP A 23 7.316 12.646 4.810 1.00 0.00 C ATOM 277 O ASP A 23 6.601 12.377 5.776 1.00 0.00 O ATOM 278 CB ASP A 23 7.831 15.093 4.719 1.00 0.00 C ATOM 279 CG ASP A 23 8.381 16.100 5.710 1.00 0.00 C ATOM 280 OD1 ASP A 23 9.529 15.917 6.167 1.00 0.00 O ATOM 281 OD2 ASP A 23 7.664 17.072 6.027 1.00 0.00 O ATOM 0 H ASP A 23 9.371 13.957 3.071 1.00 0.00 H new ATOM 0 HA ASP A 23 8.854 13.633 5.918 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.045 15.431 3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.746 15.046 4.817 1.00 0.00 H new ATOM 286 N VAL A 24 7.183 12.058 3.625 1.00 0.00 N ATOM 287 CA VAL A 24 6.167 11.039 3.388 1.00 0.00 C ATOM 288 C VAL A 24 6.792 9.650 3.303 1.00 0.00 C ATOM 289 O VAL A 24 6.122 8.643 3.531 1.00 0.00 O ATOM 290 CB VAL A 24 5.385 11.317 2.091 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.241 10.327 1.934 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.868 12.748 2.078 1.00 0.00 C ATOM 0 H VAL A 24 7.766 12.270 2.815 1.00 0.00 H new ATOM 0 HA VAL A 24 5.479 11.075 4.233 1.00 0.00 H new ATOM 0 HB VAL A 24 6.061 11.191 1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.700 10.539 1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.640 9.313 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.562 10.418 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.318 12.928 1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.207 12.904 2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.709 13.439 2.140 1.00 0.00 H new ATOM 302 N GLN A 25 8.079 9.606 2.975 1.00 0.00 N ATOM 303 CA GLN A 25 8.794 8.340 2.861 1.00 0.00 C ATOM 304 C GLN A 25 8.604 7.492 4.114 1.00 0.00 C ATOM 305 O GLN A 25 8.145 6.351 4.057 1.00 0.00 O ATOM 306 CB GLN A 25 10.284 8.591 2.622 1.00 0.00 C ATOM 307 CG GLN A 25 10.771 8.117 1.263 1.00 0.00 C ATOM 308 CD GLN A 25 12.197 8.542 0.973 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.603 9.658 1.297 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.968 7.651 0.360 1.00 0.00 N ATOM 0 H GLN A 25 8.648 10.431 2.784 1.00 0.00 H new ATOM 0 HA GLN A 25 8.383 7.796 2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.484 9.658 2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.858 8.088 3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.703 7.030 1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.114 8.511 0.488 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.591 6.737 0.109 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.937 7.881 0.140 1.00 0.00 H new ATOM 319 N PRO A 26 8.964 8.060 5.274 1.00 0.00 N ATOM 320 CA PRO A 26 8.842 7.373 6.563 1.00 0.00 C ATOM 321 C PRO A 26 7.389 7.195 6.990 1.00 0.00 C ATOM 322 O PRO A 26 7.087 6.409 7.888 1.00 0.00 O ATOM 323 CB PRO A 26 9.573 8.306 7.533 1.00 0.00 C ATOM 324 CG PRO A 26 9.485 9.652 6.901 1.00 0.00 C ATOM 325 CD PRO A 26 9.519 9.417 5.417 1.00 0.00 C ATOM 0 HA PRO A 26 9.254 6.364 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.105 8.299 8.517 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.610 8.000 7.671 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.567 10.161 7.194 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.315 10.285 7.215 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.922 10.154 4.880 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.533 9.480 5.023 1.00 0.00 H new ATOM 333 N VAL A 27 6.492 7.929 6.339 1.00 0.00 N ATOM 334 CA VAL A 27 5.069 7.850 6.650 1.00 0.00 C ATOM 335 C VAL A 27 4.412 6.683 5.922 1.00 0.00 C ATOM 336 O VAL A 27 3.392 6.156 6.368 1.00 0.00 O ATOM 337 CB VAL A 27 4.340 9.153 6.273 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.853 9.038 6.573 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.950 10.337 7.008 1.00 0.00 C ATOM 0 H VAL A 27 6.725 8.585 5.593 1.00 0.00 H new ATOM 0 HA VAL A 27 4.987 7.695 7.726 1.00 0.00 H new ATOM 0 HB VAL A 27 4.459 9.319 5.202 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.354 9.968 6.300 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.428 8.216 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.710 8.848 7.637 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.422 11.249 6.729 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.863 10.182 8.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.002 10.430 6.739 1.00 0.00 H new ATOM 349 N ILE A 28 5.001 6.285 4.800 1.00 0.00 N ATOM 350 CA ILE A 28 4.473 5.179 4.011 1.00 0.00 C ATOM 351 C ILE A 28 5.097 3.854 4.436 1.00 0.00 C ATOM 352 O ILE A 28 4.433 2.817 4.439 1.00 0.00 O ATOM 353 CB ILE A 28 4.722 5.392 2.506 1.00 0.00 C ATOM 354 CG1 ILE A 28 4.078 6.699 2.040 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.182 4.214 1.708 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.569 7.166 0.687 1.00 0.00 C ATOM 0 H ILE A 28 5.844 6.712 4.417 1.00 0.00 H new ATOM 0 HA ILE A 28 3.399 5.146 4.192 1.00 0.00 H new ATOM 0 HB ILE A 28 5.797 5.458 2.336 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.997 6.568 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.277 7.476 2.778 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.365 4.379 0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.683 3.299 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.110 4.119 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.070 8.098 0.421 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.646 7.330 0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.345 6.407 -0.063 1.00 0.00 H new ATOM 368 N ASP A 29 6.375 3.896 4.795 1.00 0.00 N ATOM 369 CA ASP A 29 7.088 2.699 5.226 1.00 0.00 C ATOM 370 C ASP A 29 6.540 2.188 6.555 1.00 0.00 C ATOM 371 O ASP A 29 6.326 0.988 6.731 1.00 0.00 O ATOM 372 CB ASP A 29 8.584 2.989 5.354 1.00 0.00 C ATOM 373 CG ASP A 29 9.140 3.711 4.142 1.00 0.00 C ATOM 374 OD1 ASP A 29 8.665 3.437 3.020 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.051 4.548 4.315 1.00 0.00 O ATOM 0 H ASP A 29 6.939 4.746 4.796 1.00 0.00 H new ATOM 0 HA ASP A 29 6.939 1.926 4.472 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.759 3.592 6.245 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.122 2.051 5.493 1.00 0.00 H new ATOM 380 N LYS A 30 6.317 3.106 7.488 1.00 0.00 N ATOM 381 CA LYS A 30 5.794 2.751 8.802 1.00 0.00 C ATOM 382 C LYS A 30 4.528 1.910 8.675 1.00 0.00 C ATOM 383 O LYS A 30 4.326 0.955 9.426 1.00 0.00 O ATOM 384 CB LYS A 30 5.501 4.013 9.616 1.00 0.00 C ATOM 385 CG LYS A 30 4.919 3.729 10.990 1.00 0.00 C ATOM 386 CD LYS A 30 5.800 4.288 12.095 1.00 0.00 C ATOM 387 CE LYS A 30 5.042 4.402 13.409 1.00 0.00 C ATOM 388 NZ LYS A 30 5.018 3.111 14.149 1.00 0.00 N ATOM 0 H LYS A 30 6.490 4.103 7.359 1.00 0.00 H new ATOM 0 HA LYS A 30 6.551 2.161 9.319 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.423 4.583 9.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.806 4.641 9.059 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.923 4.166 11.062 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.806 2.653 11.123 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.669 3.644 12.230 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.173 5.270 11.803 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.506 5.168 14.030 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.020 4.727 13.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.492 3.230 15.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.553 2.386 13.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.992 2.814 14.360 1.00 0.00 H new ATOM 402 N LEU A 31 3.678 2.269 7.719 1.00 0.00 N ATOM 403 CA LEU A 31 2.431 1.547 7.492 1.00 0.00 C ATOM 404 C LEU A 31 2.697 0.194 6.840 1.00 0.00 C ATOM 405 O LEU A 31 2.089 -0.812 7.205 1.00 0.00 O ATOM 406 CB LEU A 31 1.493 2.374 6.611 1.00 0.00 C ATOM 407 CG LEU A 31 0.045 1.888 6.533 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.642 2.037 7.882 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.716 2.651 5.459 1.00 0.00 C ATOM 0 H LEU A 31 3.830 3.056 7.088 1.00 0.00 H new ATOM 0 HA LEU A 31 1.957 1.378 8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.492 3.400 6.979 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.902 2.398 5.601 1.00 0.00 H new ATOM 0 HG LEU A 31 0.051 0.831 6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.671 1.686 7.807 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.111 1.446 8.628 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.637 3.086 8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.744 2.292 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.712 3.715 5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.237 2.493 4.492 1.00 0.00 H new ATOM 421 N ALA A 32 3.611 0.177 5.876 1.00 0.00 N ATOM 422 CA ALA A 32 3.961 -1.054 5.176 1.00 0.00 C ATOM 423 C ALA A 32 4.321 -2.161 6.161 1.00 0.00 C ATOM 424 O ALA A 32 3.728 -3.239 6.140 1.00 0.00 O ATOM 425 CB ALA A 32 5.114 -0.805 4.214 1.00 0.00 C ATOM 0 H ALA A 32 4.123 1.001 5.561 1.00 0.00 H new ATOM 0 HA ALA A 32 3.091 -1.379 4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.365 -1.732 3.699 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.822 -0.051 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.983 -0.453 4.771 1.00 0.00 H new ATOM 431 N GLU A 33 5.298 -1.888 7.021 1.00 0.00 N ATOM 432 CA GLU A 33 5.737 -2.864 8.011 1.00 0.00 C ATOM 433 C GLU A 33 4.593 -3.240 8.949 1.00 0.00 C ATOM 434 O GLU A 33 4.564 -4.341 9.499 1.00 0.00 O ATOM 435 CB GLU A 33 6.912 -2.309 8.819 1.00 0.00 C ATOM 436 CG GLU A 33 7.620 -3.357 9.661 1.00 0.00 C ATOM 437 CD GLU A 33 7.295 -3.238 11.137 1.00 0.00 C ATOM 438 OE1 GLU A 33 7.197 -2.095 11.632 1.00 0.00 O ATOM 439 OE2 GLU A 33 7.138 -4.286 11.798 1.00 0.00 O ATOM 0 H GLU A 33 5.799 -1.000 7.052 1.00 0.00 H new ATOM 0 HA GLU A 33 6.060 -3.761 7.482 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.631 -1.858 8.135 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.550 -1.514 9.472 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.339 -4.350 9.310 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.697 -3.263 9.521 1.00 0.00 H new ATOM 446 N TYR A 34 3.654 -2.317 9.126 1.00 0.00 N ATOM 447 CA TYR A 34 2.510 -2.550 9.999 1.00 0.00 C ATOM 448 C TYR A 34 1.525 -3.523 9.359 1.00 0.00 C ATOM 449 O TYR A 34 1.066 -4.471 9.997 1.00 0.00 O ATOM 450 CB TYR A 34 1.806 -1.229 10.315 1.00 0.00 C ATOM 451 CG TYR A 34 1.195 -1.184 11.697 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.096 -1.647 11.923 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.908 -0.679 12.778 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.658 -1.607 13.184 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.354 -0.636 14.042 1.00 0.00 C ATOM 456 CZ TYR A 34 0.070 -1.101 14.240 1.00 0.00 C ATOM 457 OH TYR A 34 -0.486 -1.061 15.498 1.00 0.00 O ATOM 0 H TYR A 34 3.663 -1.401 8.677 1.00 0.00 H new ATOM 0 HA TYR A 34 2.877 -2.990 10.926 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.522 -0.413 10.217 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.024 -1.058 9.575 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.669 -2.045 11.099 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.913 -0.314 12.627 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.663 -1.970 13.342 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.922 -0.241 14.871 1.00 0.00 H new ATOM 0 HH TYR A 34 0.159 -0.677 16.129 1.00 0.00 H new ATOM 467 N VAL A 35 1.204 -3.282 8.092 1.00 0.00 N ATOM 468 CA VAL A 35 0.275 -4.137 7.362 1.00 0.00 C ATOM 469 C VAL A 35 0.902 -5.491 7.052 1.00 0.00 C ATOM 470 O VAL A 35 0.201 -6.490 6.894 1.00 0.00 O ATOM 471 CB VAL A 35 -0.177 -3.479 6.045 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.128 -4.394 5.289 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.825 -2.130 6.318 1.00 0.00 C ATOM 0 H VAL A 35 1.574 -2.501 7.549 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.594 -4.281 8.004 1.00 0.00 H new ATOM 0 HB VAL A 35 0.702 -3.314 5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.436 -3.912 4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.624 -5.333 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.006 -4.594 5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.138 -1.680 5.376 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.694 -2.267 6.961 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.108 -1.475 6.813 1.00 0.00 H new ATOM 483 N ALA A 36 2.228 -5.517 6.968 1.00 0.00 N ATOM 484 CA ALA A 36 2.951 -6.750 6.679 1.00 0.00 C ATOM 485 C ALA A 36 2.917 -7.698 7.873 1.00 0.00 C ATOM 486 O ALA A 36 2.960 -8.918 7.710 1.00 0.00 O ATOM 487 CB ALA A 36 4.389 -6.440 6.290 1.00 0.00 C ATOM 0 H ALA A 36 2.823 -4.699 7.096 1.00 0.00 H new ATOM 0 HA ALA A 36 2.458 -7.244 5.841 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.917 -7.370 6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.397 -5.807 5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.884 -5.921 7.111 1.00 0.00 H new ATOM 493 N ARG A 37 2.840 -7.131 9.072 1.00 0.00 N ATOM 494 CA ARG A 37 2.802 -7.926 10.293 1.00 0.00 C ATOM 495 C ARG A 37 1.363 -8.206 10.715 1.00 0.00 C ATOM 496 O ARG A 37 0.972 -9.358 10.900 1.00 0.00 O ATOM 497 CB ARG A 37 3.545 -7.206 11.420 1.00 0.00 C ATOM 498 CG ARG A 37 4.928 -7.771 11.696 1.00 0.00 C ATOM 499 CD ARG A 37 4.851 -9.165 12.298 1.00 0.00 C ATOM 500 NE ARG A 37 6.036 -9.488 13.087 1.00 0.00 N ATOM 501 CZ ARG A 37 6.331 -8.903 14.243 1.00 0.00 C ATOM 502 NH1 ARG A 37 5.530 -7.971 14.742 1.00 0.00 N ATOM 503 NH2 ARG A 37 7.428 -9.250 14.903 1.00 0.00 N ATOM 0 H ARG A 37 2.803 -6.123 9.224 1.00 0.00 H new ATOM 0 HA ARG A 37 3.295 -8.877 10.092 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.637 -6.150 11.166 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.950 -7.264 12.331 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.500 -7.805 10.769 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.463 -7.109 12.376 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.965 -9.239 12.928 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.736 -9.898 11.500 1.00 0.00 H new ATOM 0 HE ARG A 37 6.672 -10.202 12.732 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.685 -7.702 14.238 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.759 -7.524 15.630 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.046 -9.967 14.523 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.653 -8.800 15.790 1.00 0.00 H new ATOM 517 N ASN A 38 0.579 -7.143 10.866 1.00 0.00 N ATOM 518 CA ASN A 38 -0.817 -7.274 11.267 1.00 0.00 C ATOM 519 C ASN A 38 -1.608 -8.070 10.234 1.00 0.00 C ATOM 520 O ASN A 38 -2.139 -9.139 10.531 1.00 0.00 O ATOM 521 CB ASN A 38 -1.447 -5.892 11.455 1.00 0.00 C ATOM 522 CG ASN A 38 -1.203 -5.329 12.842 1.00 0.00 C ATOM 523 OD1 ASN A 38 -2.140 -5.124 13.614 1.00 0.00 O ATOM 524 ND2 ASN A 38 0.060 -5.077 13.164 1.00 0.00 N ATOM 0 H ASN A 38 0.887 -6.182 10.717 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.848 -7.812 12.214 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.041 -5.206 10.711 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.520 -5.958 11.276 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.286 -4.698 14.084 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.804 -5.263 12.492 1.00 0.00 H new ATOM 531 N GLY A 39 -1.682 -7.540 9.016 1.00 0.00 N ATOM 532 CA GLY A 39 -2.409 -8.214 7.957 1.00 0.00 C ATOM 533 C GLY A 39 -3.077 -7.242 7.003 1.00 0.00 C ATOM 534 O GLY A 39 -3.348 -6.096 7.362 1.00 0.00 O ATOM 0 H GLY A 39 -1.251 -6.656 8.745 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.724 -8.853 7.400 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.165 -8.865 8.396 1.00 0.00 H new ATOM 538 N LEU A 40 -3.341 -7.700 5.784 1.00 0.00 N ATOM 539 CA LEU A 40 -3.979 -6.863 4.775 1.00 0.00 C ATOM 540 C LEU A 40 -5.307 -6.312 5.284 1.00 0.00 C ATOM 541 O LEU A 40 -5.754 -5.247 4.859 1.00 0.00 O ATOM 542 CB LEU A 40 -4.205 -7.662 3.490 1.00 0.00 C ATOM 543 CG LEU A 40 -3.001 -7.782 2.554 1.00 0.00 C ATOM 544 CD1 LEU A 40 -2.524 -9.225 2.482 1.00 0.00 C ATOM 545 CD2 LEU A 40 -3.350 -7.263 1.167 1.00 0.00 C ATOM 0 H LEU A 40 -3.123 -8.646 5.471 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.316 -6.024 4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.530 -8.666 3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.024 -7.201 2.938 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.191 -7.172 2.954 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.667 -9.292 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.234 -9.562 3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.329 -9.856 2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.482 -7.356 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.176 -7.845 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.643 -6.215 1.234 1.00 0.00 H new ATOM 557 N LYS A 41 -5.933 -7.043 6.200 1.00 0.00 N ATOM 558 CA LYS A 41 -7.208 -6.628 6.772 1.00 0.00 C ATOM 559 C LYS A 41 -7.117 -5.212 7.331 1.00 0.00 C ATOM 560 O LYS A 41 -8.104 -4.475 7.345 1.00 0.00 O ATOM 561 CB LYS A 41 -7.636 -7.597 7.876 1.00 0.00 C ATOM 562 CG LYS A 41 -8.086 -8.951 7.355 1.00 0.00 C ATOM 563 CD LYS A 41 -9.591 -9.123 7.477 1.00 0.00 C ATOM 564 CE LYS A 41 -10.073 -10.357 6.729 1.00 0.00 C ATOM 565 NZ LYS A 41 -11.182 -10.036 5.787 1.00 0.00 N ATOM 0 H LYS A 41 -5.577 -7.927 6.563 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.955 -6.640 5.978 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.804 -7.740 8.565 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.449 -7.148 8.447 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.790 -9.057 6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.582 -9.742 7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.865 -9.204 8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.093 -8.239 7.084 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.242 -10.794 6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -10.410 -11.107 7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -11.483 -10.902 5.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.985 -9.642 6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -10.853 -9.339 5.088 1.00 0.00 H new ATOM 579 N PHE A 42 -5.928 -4.836 7.790 1.00 0.00 N ATOM 580 CA PHE A 42 -5.709 -3.508 8.351 1.00 0.00 C ATOM 581 C PHE A 42 -5.845 -2.435 7.274 1.00 0.00 C ATOM 582 O PHE A 42 -6.401 -1.364 7.518 1.00 0.00 O ATOM 583 CB PHE A 42 -4.325 -3.426 8.997 1.00 0.00 C ATOM 584 CG PHE A 42 -4.135 -2.207 9.854 1.00 0.00 C ATOM 585 CD1 PHE A 42 -4.517 -2.214 11.186 1.00 0.00 C ATOM 586 CD2 PHE A 42 -3.573 -1.054 9.328 1.00 0.00 C ATOM 587 CE1 PHE A 42 -4.344 -1.093 11.976 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.398 0.069 10.114 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.783 0.049 11.440 1.00 0.00 C ATOM 0 H PHE A 42 -5.101 -5.433 7.784 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.468 -3.332 9.113 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.163 -4.316 9.605 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.566 -3.432 8.214 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.955 -3.105 11.612 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.268 -1.033 8.292 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.648 -1.110 13.012 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.961 0.962 9.692 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.646 0.925 12.057 1.00 0.00 H new ATOM 599 N GLU A 43 -5.333 -2.731 6.084 1.00 0.00 N ATOM 600 CA GLU A 43 -5.396 -1.791 4.971 1.00 0.00 C ATOM 601 C GLU A 43 -6.837 -1.375 4.691 1.00 0.00 C ATOM 602 O GLU A 43 -7.098 -0.254 4.252 1.00 0.00 O ATOM 603 CB GLU A 43 -4.780 -2.411 3.715 1.00 0.00 C ATOM 604 CG GLU A 43 -4.386 -1.389 2.662 1.00 0.00 C ATOM 605 CD GLU A 43 -4.222 -2.003 1.285 1.00 0.00 C ATOM 606 OE1 GLU A 43 -4.547 -3.199 1.128 1.00 0.00 O ATOM 607 OE2 GLU A 43 -3.771 -1.289 0.366 1.00 0.00 O ATOM 0 H GLU A 43 -4.870 -3.613 5.866 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.826 -0.903 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.899 -2.986 3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.492 -3.113 3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.144 -0.607 2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.451 -0.911 2.956 1.00 0.00 H new ATOM 614 N THR A 44 -7.770 -2.286 4.947 1.00 0.00 N ATOM 615 CA THR A 44 -9.185 -2.016 4.722 1.00 0.00 C ATOM 616 C THR A 44 -9.719 -1.006 5.731 1.00 0.00 C ATOM 617 O THR A 44 -10.655 -0.261 5.442 1.00 0.00 O ATOM 618 CB THR A 44 -10.024 -3.304 4.809 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.334 -4.382 4.167 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.386 -3.108 4.160 1.00 0.00 C ATOM 0 H THR A 44 -7.571 -3.218 5.311 1.00 0.00 H new ATOM 0 HA THR A 44 -9.272 -1.603 3.717 1.00 0.00 H new ATOM 0 HB THR A 44 -10.173 -3.544 5.862 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.873 -5.198 4.228 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.960 -4.031 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.920 -2.306 4.670 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.254 -2.846 3.110 1.00 0.00 H new ATOM 628 N SER A 45 -9.118 -0.986 6.917 1.00 0.00 N ATOM 629 CA SER A 45 -9.536 -0.069 7.971 1.00 0.00 C ATOM 630 C SER A 45 -9.011 1.339 7.706 1.00 0.00 C ATOM 631 O SER A 45 -9.770 2.308 7.708 1.00 0.00 O ATOM 632 CB SER A 45 -9.041 -0.562 9.331 1.00 0.00 C ATOM 633 OG SER A 45 -10.116 -1.035 10.124 1.00 0.00 O ATOM 0 H SER A 45 -8.340 -1.595 7.172 1.00 0.00 H new ATOM 0 HA SER A 45 -10.625 -0.036 7.979 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.312 -1.359 9.189 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.530 0.248 9.851 1.00 0.00 H new ATOM 0 HG SER A 45 -9.773 -1.346 10.988 1.00 0.00 H new ATOM 639 N VAL A 46 -7.705 1.443 7.477 1.00 0.00 N ATOM 640 CA VAL A 46 -7.077 2.731 7.209 1.00 0.00 C ATOM 641 C VAL A 46 -7.727 3.423 6.016 1.00 0.00 C ATOM 642 O VAL A 46 -7.872 4.645 5.997 1.00 0.00 O ATOM 643 CB VAL A 46 -5.569 2.574 6.938 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.331 1.634 5.767 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.930 3.931 6.681 1.00 0.00 C ATOM 0 H VAL A 46 -7.062 0.651 7.472 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.217 3.343 8.100 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.103 2.139 7.822 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.260 1.536 5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.752 0.655 5.995 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.810 2.036 4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.864 3.801 6.491 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.399 4.396 5.814 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.068 4.569 7.554 1.00 0.00 H new ATOM 655 N ARG A 47 -8.117 2.632 5.021 1.00 0.00 N ATOM 656 CA ARG A 47 -8.751 3.168 3.823 1.00 0.00 C ATOM 657 C ARG A 47 -10.122 3.754 4.150 1.00 0.00 C ATOM 658 O ARG A 47 -10.526 4.768 3.581 1.00 0.00 O ATOM 659 CB ARG A 47 -8.892 2.075 2.762 1.00 0.00 C ATOM 660 CG ARG A 47 -7.925 2.227 1.600 1.00 0.00 C ATOM 661 CD ARG A 47 -7.832 0.948 0.781 1.00 0.00 C ATOM 662 NE ARG A 47 -8.858 0.887 -0.256 1.00 0.00 N ATOM 663 CZ ARG A 47 -9.019 -0.151 -1.070 1.00 0.00 C ATOM 664 NH1 ARG A 47 -8.226 -1.208 -0.967 1.00 0.00 N ATOM 665 NH2 ARG A 47 -9.976 -0.132 -1.989 1.00 0.00 N ATOM 0 H ARG A 47 -8.005 1.618 5.021 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.118 3.964 3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.734 1.103 3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -9.912 2.082 2.378 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.250 3.047 0.960 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.938 2.490 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.846 0.883 0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.932 0.087 1.441 1.00 0.00 H new ATOM 0 HE ARG A 47 -9.485 1.684 -0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.490 -1.226 -0.261 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.352 -2.003 -1.593 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.588 0.680 -2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -10.099 -0.929 -2.614 1.00 0.00 H new ATOM 679 N ALA A 48 -10.832 3.108 5.069 1.00 0.00 N ATOM 680 CA ALA A 48 -12.156 3.566 5.472 1.00 0.00 C ATOM 681 C ALA A 48 -12.089 4.953 6.102 1.00 0.00 C ATOM 682 O ALA A 48 -13.053 5.717 6.052 1.00 0.00 O ATOM 683 CB ALA A 48 -12.785 2.575 6.439 1.00 0.00 C ATOM 0 H ALA A 48 -10.513 2.266 5.548 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.778 3.631 4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.773 2.930 6.732 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.877 1.603 5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.156 2.481 7.324 1.00 0.00 H new ATOM 689 N LYS A 49 -10.944 5.273 6.696 1.00 0.00 N ATOM 690 CA LYS A 49 -10.750 6.569 7.336 1.00 0.00 C ATOM 691 C LYS A 49 -10.629 7.677 6.296 1.00 0.00 C ATOM 692 O LYS A 49 -11.207 8.752 6.450 1.00 0.00 O ATOM 693 CB LYS A 49 -9.499 6.543 8.217 1.00 0.00 C ATOM 694 CG LYS A 49 -9.439 5.349 9.154 1.00 0.00 C ATOM 695 CD LYS A 49 -8.932 5.745 10.531 1.00 0.00 C ATOM 696 CE LYS A 49 -8.184 4.601 11.199 1.00 0.00 C ATOM 697 NZ LYS A 49 -7.982 4.846 12.654 1.00 0.00 N ATOM 0 H LYS A 49 -10.136 4.652 6.747 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.621 6.773 7.958 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.615 6.538 7.579 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.461 7.459 8.807 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.431 4.906 9.244 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.786 4.586 8.731 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.274 6.609 10.443 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.772 6.046 11.157 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.740 3.674 11.060 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.216 4.468 10.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.469 4.044 13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.430 5.717 12.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.906 4.948 13.120 1.00 0.00 H new ATOM 711 N ASN A 50 -9.875 7.407 5.235 1.00 0.00 N ATOM 712 CA ASN A 50 -9.679 8.382 4.168 1.00 0.00 C ATOM 713 C ASN A 50 -9.210 9.720 4.733 1.00 0.00 C ATOM 714 O ASN A 50 -9.708 10.777 4.345 1.00 0.00 O ATOM 715 CB ASN A 50 -10.977 8.575 3.381 1.00 0.00 C ATOM 716 CG ASN A 50 -10.739 9.188 2.014 1.00 0.00 C ATOM 717 OD1 ASN A 50 -9.641 9.099 1.465 1.00 0.00 O ATOM 718 ND2 ASN A 50 -11.770 9.814 1.459 1.00 0.00 N ATOM 0 H ASN A 50 -9.390 6.521 5.091 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.909 8.001 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.474 7.612 3.263 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.652 9.214 3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.670 10.246 0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.662 9.863 1.951 1.00 0.00 H new ATOM 725 N ASP A 51 -8.250 9.665 5.649 1.00 0.00 N ATOM 726 CA ASP A 51 -7.712 10.871 6.266 1.00 0.00 C ATOM 727 C ASP A 51 -6.601 11.471 5.410 1.00 0.00 C ATOM 728 O ASP A 51 -5.970 10.771 4.618 1.00 0.00 O ATOM 729 CB ASP A 51 -7.182 10.561 7.667 1.00 0.00 C ATOM 730 CG ASP A 51 -7.746 11.495 8.720 1.00 0.00 C ATOM 731 OD1 ASP A 51 -8.968 11.437 8.970 1.00 0.00 O ATOM 732 OD2 ASP A 51 -6.966 12.284 9.292 1.00 0.00 O ATOM 0 H ASP A 51 -7.828 8.798 5.981 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.519 11.599 6.344 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.431 9.532 7.927 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.094 10.635 7.665 1.00 0.00 H new ATOM 737 N GLN A 52 -6.369 12.769 5.574 1.00 0.00 N ATOM 738 CA GLN A 52 -5.335 13.462 4.815 1.00 0.00 C ATOM 739 C GLN A 52 -3.986 12.770 4.976 1.00 0.00 C ATOM 740 O GLN A 52 -3.181 12.734 4.045 1.00 0.00 O ATOM 741 CB GLN A 52 -5.232 14.920 5.266 1.00 0.00 C ATOM 742 CG GLN A 52 -6.051 15.879 4.417 1.00 0.00 C ATOM 743 CD GLN A 52 -5.681 17.330 4.655 1.00 0.00 C ATOM 744 OE1 GLN A 52 -6.532 18.151 4.997 1.00 0.00 O ATOM 745 NE2 GLN A 52 -4.405 17.653 4.475 1.00 0.00 N ATOM 0 H GLN A 52 -6.883 13.362 6.226 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.613 13.435 3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.560 14.995 6.303 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -4.186 15.227 5.240 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -5.907 15.639 3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.110 15.737 4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.733 16.940 4.191 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.097 18.614 4.621 1.00 0.00 H new ATOM 754 N ARG A 53 -3.745 12.223 6.162 1.00 0.00 N ATOM 755 CA ARG A 53 -2.491 11.534 6.446 1.00 0.00 C ATOM 756 C ARG A 53 -2.431 10.194 5.718 1.00 0.00 C ATOM 757 O ARG A 53 -1.351 9.686 5.418 1.00 0.00 O ATOM 758 CB ARG A 53 -2.334 11.316 7.952 1.00 0.00 C ATOM 759 CG ARG A 53 -2.034 12.591 8.723 1.00 0.00 C ATOM 760 CD ARG A 53 -1.900 12.321 10.214 1.00 0.00 C ATOM 761 NE ARG A 53 -1.957 13.551 10.999 1.00 0.00 N ATOM 762 CZ ARG A 53 -1.849 13.583 12.323 1.00 0.00 C ATOM 763 NH1 ARG A 53 -1.679 12.459 13.005 1.00 0.00 N ATOM 764 NH2 ARG A 53 -1.910 14.742 12.967 1.00 0.00 N ATOM 0 H ARG A 53 -4.401 12.243 6.943 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.672 12.159 6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.249 10.871 8.344 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.531 10.599 8.125 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.112 13.036 8.348 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.830 13.316 8.553 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.697 11.649 10.534 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.956 11.811 10.407 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.087 14.433 10.504 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.631 11.567 12.513 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.596 12.487 14.021 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.040 15.609 12.446 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.827 14.766 13.983 1.00 0.00 H new ATOM 778 N PHE A 54 -3.600 9.626 5.437 1.00 0.00 N ATOM 779 CA PHE A 54 -3.680 8.344 4.746 1.00 0.00 C ATOM 780 C PHE A 54 -4.302 8.510 3.363 1.00 0.00 C ATOM 781 O PHE A 54 -5.256 7.816 3.013 1.00 0.00 O ATOM 782 CB PHE A 54 -4.499 7.348 5.569 1.00 0.00 C ATOM 783 CG PHE A 54 -3.853 6.972 6.872 1.00 0.00 C ATOM 784 CD1 PHE A 54 -2.547 6.510 6.905 1.00 0.00 C ATOM 785 CD2 PHE A 54 -4.551 7.079 8.064 1.00 0.00 C ATOM 786 CE1 PHE A 54 -1.949 6.164 8.102 1.00 0.00 C ATOM 787 CE2 PHE A 54 -3.958 6.735 9.264 1.00 0.00 C ATOM 788 CZ PHE A 54 -2.656 6.275 9.282 1.00 0.00 C ATOM 0 H PHE A 54 -4.504 10.033 5.677 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.667 7.960 4.626 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -5.481 7.776 5.770 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.659 6.446 4.978 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.990 6.419 5.984 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.570 7.435 8.055 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.930 5.807 8.114 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.512 6.826 10.187 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.192 6.002 10.218 1.00 0.00 H new ATOM 798 N GLU A 55 -3.754 9.436 2.582 1.00 0.00 N ATOM 799 CA GLU A 55 -4.255 9.694 1.237 1.00 0.00 C ATOM 800 C GLU A 55 -3.464 8.903 0.200 1.00 0.00 C ATOM 801 O GLU A 55 -4.011 8.464 -0.812 1.00 0.00 O ATOM 802 CB GLU A 55 -4.181 11.189 0.919 1.00 0.00 C ATOM 803 CG GLU A 55 -2.784 11.771 1.054 1.00 0.00 C ATOM 804 CD GLU A 55 -2.737 13.254 0.741 1.00 0.00 C ATOM 805 OE1 GLU A 55 -3.324 13.662 -0.283 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.113 14.006 1.518 1.00 0.00 O ATOM 0 H GLU A 55 -2.964 10.019 2.857 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.296 9.372 1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.538 11.354 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.856 11.727 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -2.422 11.606 2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.107 11.240 0.384 1.00 0.00 H new ATOM 813 N PHE A 56 -2.172 8.726 0.458 1.00 0.00 N ATOM 814 CA PHE A 56 -1.304 7.989 -0.453 1.00 0.00 C ATOM 815 C PHE A 56 -1.832 6.576 -0.683 1.00 0.00 C ATOM 816 O PHE A 56 -1.568 5.963 -1.718 1.00 0.00 O ATOM 817 CB PHE A 56 0.120 7.930 0.102 1.00 0.00 C ATOM 818 CG PHE A 56 0.191 7.446 1.522 1.00 0.00 C ATOM 819 CD1 PHE A 56 0.094 6.095 1.813 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.354 8.342 2.566 1.00 0.00 C ATOM 821 CE1 PHE A 56 0.158 5.647 3.119 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.419 7.900 3.874 1.00 0.00 C ATOM 823 CZ PHE A 56 0.322 6.551 4.151 1.00 0.00 C ATOM 0 H PHE A 56 -1.703 9.083 1.291 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.292 8.513 -1.409 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.720 7.273 -0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.566 8.923 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.033 5.384 1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.431 9.398 2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.080 4.591 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.546 8.609 4.679 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.374 6.203 5.172 1.00 0.00 H new ATOM 833 N LEU A 57 -2.577 6.063 0.290 1.00 0.00 N ATOM 834 CA LEU A 57 -3.142 4.722 0.196 1.00 0.00 C ATOM 835 C LEU A 57 -4.207 4.655 -0.894 1.00 0.00 C ATOM 836 O LEU A 57 -4.466 3.592 -1.458 1.00 0.00 O ATOM 837 CB LEU A 57 -3.743 4.304 1.539 1.00 0.00 C ATOM 838 CG LEU A 57 -2.770 3.695 2.549 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.159 4.085 3.967 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.730 2.180 2.403 1.00 0.00 C ATOM 0 H LEU A 57 -2.804 6.556 1.154 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.338 4.034 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.208 5.178 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.538 3.583 1.350 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.773 4.087 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.455 3.642 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.137 5.170 4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.164 3.722 4.181 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.033 1.763 3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.725 1.771 2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.404 1.920 1.396 1.00 0.00 H new ATOM 852 N GLN A 58 -4.820 5.798 -1.186 1.00 0.00 N ATOM 853 CA GLN A 58 -5.856 5.868 -2.209 1.00 0.00 C ATOM 854 C GLN A 58 -5.340 5.342 -3.544 1.00 0.00 C ATOM 855 O GLN A 58 -4.141 5.360 -3.825 1.00 0.00 O ATOM 856 CB GLN A 58 -6.346 7.309 -2.371 1.00 0.00 C ATOM 857 CG GLN A 58 -7.114 7.829 -1.167 1.00 0.00 C ATOM 858 CD GLN A 58 -8.452 7.138 -0.985 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.350 7.271 -1.816 1.00 0.00 O ATOM 860 NE2 GLN A 58 -8.590 6.394 0.106 1.00 0.00 N ATOM 0 H GLN A 58 -4.617 6.687 -0.729 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.689 5.241 -1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.489 7.957 -2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.984 7.370 -3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.512 7.689 -0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.275 8.901 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -7.819 6.312 0.768 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.467 5.904 0.282 1.00 0.00 H new ATOM 869 N PRO A 59 -6.264 4.859 -4.388 1.00 0.00 N ATOM 870 CA PRO A 59 -5.926 4.318 -5.708 1.00 0.00 C ATOM 871 C PRO A 59 -5.464 5.401 -6.677 1.00 0.00 C ATOM 872 O PRO A 59 -4.438 5.255 -7.342 1.00 0.00 O ATOM 873 CB PRO A 59 -7.242 3.699 -6.185 1.00 0.00 C ATOM 874 CG PRO A 59 -8.301 4.451 -5.456 1.00 0.00 C ATOM 875 CD PRO A 59 -7.711 4.806 -4.119 1.00 0.00 C ATOM 0 HA PRO A 59 -5.099 3.609 -5.659 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.358 3.798 -7.264 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.284 2.634 -5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.591 5.347 -6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.199 3.845 -5.338 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.087 5.762 -3.755 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.952 4.059 -3.362 1.00 0.00 H new ATOM 883 N TRP A 60 -6.226 6.486 -6.752 1.00 0.00 N ATOM 884 CA TRP A 60 -5.894 7.594 -7.640 1.00 0.00 C ATOM 885 C TRP A 60 -4.518 8.162 -7.311 1.00 0.00 C ATOM 886 O TRP A 60 -3.763 8.546 -8.205 1.00 0.00 O ATOM 887 CB TRP A 60 -6.952 8.694 -7.535 1.00 0.00 C ATOM 888 CG TRP A 60 -7.100 9.245 -6.150 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.955 8.805 -5.180 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.374 10.340 -5.581 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.804 9.560 -4.042 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.840 10.508 -4.262 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.375 11.194 -6.056 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.341 11.496 -3.417 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.881 12.173 -5.216 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.363 12.317 -3.908 1.00 0.00 C ATOM 0 H TRP A 60 -7.078 6.622 -6.208 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.875 7.215 -8.662 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.691 9.505 -8.215 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.912 8.297 -7.865 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.648 7.984 -5.291 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.325 9.435 -3.174 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.996 11.090 -7.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.713 11.610 -2.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.110 12.839 -5.574 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.954 13.091 -3.275 1.00 0.00 H new ATOM 907 N HIS A 61 -4.196 8.213 -6.022 1.00 0.00 N ATOM 908 CA HIS A 61 -2.909 8.734 -5.575 1.00 0.00 C ATOM 909 C HIS A 61 -1.759 8.013 -6.272 1.00 0.00 C ATOM 910 O HIS A 61 -1.859 6.827 -6.586 1.00 0.00 O ATOM 911 CB HIS A 61 -2.774 8.587 -4.059 1.00 0.00 C ATOM 912 CG HIS A 61 -2.333 9.843 -3.372 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.088 10.406 -3.560 1.00 0.00 N ATOM 914 CD2 HIS A 61 -2.980 10.647 -2.496 1.00 0.00 C ATOM 915 CE1 HIS A 61 -0.988 11.501 -2.828 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.122 11.670 -2.173 1.00 0.00 N ATOM 0 H HIS A 61 -4.809 7.900 -5.269 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.863 9.791 -5.836 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.733 8.274 -3.646 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.059 7.793 -3.841 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.983 10.510 -2.121 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.125 12.148 -2.774 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.328 12.436 -1.531 1.00 0.00 H new ATOM 924 N GLN A 62 -0.671 8.737 -6.511 1.00 0.00 N ATOM 925 CA GLN A 62 0.496 8.165 -7.172 1.00 0.00 C ATOM 926 C GLN A 62 1.398 7.456 -6.167 1.00 0.00 C ATOM 927 O GLN A 62 1.987 6.418 -6.471 1.00 0.00 O ATOM 928 CB GLN A 62 1.283 9.258 -7.898 1.00 0.00 C ATOM 929 CG GLN A 62 1.733 10.390 -6.990 1.00 0.00 C ATOM 930 CD GLN A 62 2.543 11.440 -7.723 1.00 0.00 C ATOM 931 OE1 GLN A 62 3.650 11.789 -7.310 1.00 0.00 O ATOM 932 NE2 GLN A 62 1.996 11.951 -8.820 1.00 0.00 N ATOM 0 H GLN A 62 -0.573 9.720 -6.257 1.00 0.00 H new ATOM 0 HA GLN A 62 0.147 7.432 -7.900 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.159 8.811 -8.369 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.666 9.668 -8.697 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.858 10.860 -6.541 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.329 9.981 -6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 62 1.077 11.633 -9.127 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.495 12.661 -9.356 1.00 0.00 H new ATOM 941 N TYR A 63 1.502 8.022 -4.970 1.00 0.00 N ATOM 942 CA TYR A 63 2.335 7.445 -3.921 1.00 0.00 C ATOM 943 C TYR A 63 1.938 5.998 -3.646 1.00 0.00 C ATOM 944 O TYR A 63 2.752 5.197 -3.187 1.00 0.00 O ATOM 945 CB TYR A 63 2.220 8.271 -2.638 1.00 0.00 C ATOM 946 CG TYR A 63 2.839 9.646 -2.746 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.069 9.829 -3.365 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.193 10.762 -2.229 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.639 11.084 -3.464 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.754 12.021 -2.325 1.00 0.00 C ATOM 951 CZ TYR A 63 3.977 12.176 -2.943 1.00 0.00 C ATOM 952 OH TYR A 63 4.541 13.428 -3.041 1.00 0.00 O ATOM 0 H TYR A 63 1.020 8.880 -4.702 1.00 0.00 H new ATOM 0 HA TYR A 63 3.370 7.460 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.167 8.375 -2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.699 7.729 -1.823 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.589 8.976 -3.776 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.236 10.643 -1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.597 11.209 -3.946 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.238 12.878 -1.919 1.00 0.00 H new ATOM 0 HH TYR A 63 3.947 14.088 -2.626 1.00 0.00 H new ATOM 962 N ASN A 64 0.682 5.671 -3.930 1.00 0.00 N ATOM 963 CA ASN A 64 0.176 4.321 -3.713 1.00 0.00 C ATOM 964 C ASN A 64 1.083 3.287 -4.374 1.00 0.00 C ATOM 965 O ASN A 64 1.282 2.193 -3.846 1.00 0.00 O ATOM 966 CB ASN A 64 -1.246 4.192 -4.262 1.00 0.00 C ATOM 967 CG ASN A 64 -1.863 2.840 -3.959 1.00 0.00 C ATOM 968 OD1 ASN A 64 -2.025 2.006 -4.849 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.212 2.619 -2.697 1.00 0.00 N ATOM 0 H ASN A 64 -0.004 6.322 -4.311 1.00 0.00 H new ATOM 0 HA ASN A 64 0.162 4.134 -2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.870 4.977 -3.835 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.232 4.348 -5.341 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.633 1.728 -2.433 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.059 3.340 -1.992 1.00 0.00 H new ATOM 976 N ALA A 65 1.631 3.643 -5.531 1.00 0.00 N ATOM 977 CA ALA A 65 2.519 2.748 -6.263 1.00 0.00 C ATOM 978 C ALA A 65 3.710 2.335 -5.405 1.00 0.00 C ATOM 979 O ALA A 65 4.095 1.165 -5.382 1.00 0.00 O ATOM 980 CB ALA A 65 2.996 3.411 -7.547 1.00 0.00 C ATOM 0 H ALA A 65 1.476 4.545 -5.982 1.00 0.00 H new ATOM 0 HA ALA A 65 1.958 1.849 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.658 2.731 -8.083 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.137 3.650 -8.174 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.535 4.327 -7.305 1.00 0.00 H new ATOM 986 N TYR A 66 4.290 3.301 -4.702 1.00 0.00 N ATOM 987 CA TYR A 66 5.440 3.037 -3.845 1.00 0.00 C ATOM 988 C TYR A 66 5.051 2.146 -2.669 1.00 0.00 C ATOM 989 O TYR A 66 5.764 1.202 -2.328 1.00 0.00 O ATOM 990 CB TYR A 66 6.030 4.351 -3.329 1.00 0.00 C ATOM 991 CG TYR A 66 7.200 4.162 -2.390 1.00 0.00 C ATOM 992 CD1 TYR A 66 8.486 3.971 -2.880 1.00 0.00 C ATOM 993 CD2 TYR A 66 7.019 4.173 -1.012 1.00 0.00 C ATOM 994 CE1 TYR A 66 9.557 3.797 -2.026 1.00 0.00 C ATOM 995 CE2 TYR A 66 8.085 4.002 -0.150 1.00 0.00 C ATOM 996 CZ TYR A 66 9.352 3.814 -0.662 1.00 0.00 C ATOM 997 OH TYR A 66 10.416 3.641 0.193 1.00 0.00 O ATOM 0 H TYR A 66 3.983 4.274 -4.708 1.00 0.00 H new ATOM 0 HA TYR A 66 6.191 2.516 -4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.351 4.954 -4.179 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.250 4.913 -2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.651 3.958 -3.947 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.028 4.318 -0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 66 10.550 3.648 -2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 66 7.927 4.015 0.918 1.00 0.00 H new ATOM 0 HH TYR A 66 10.086 3.543 1.110 1.00 0.00 H new ATOM 1007 N TYR A 67 3.913 2.451 -2.055 1.00 0.00 N ATOM 1008 CA TYR A 67 3.428 1.680 -0.917 1.00 0.00 C ATOM 1009 C TYR A 67 3.362 0.194 -1.254 1.00 0.00 C ATOM 1010 O TYR A 67 3.749 -0.654 -0.450 1.00 0.00 O ATOM 1011 CB TYR A 67 2.047 2.179 -0.487 1.00 0.00 C ATOM 1012 CG TYR A 67 1.416 1.347 0.606 1.00 0.00 C ATOM 1013 CD1 TYR A 67 2.061 1.158 1.822 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.176 0.749 0.423 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.489 0.399 2.824 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.405 -0.011 1.420 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.256 -0.183 2.618 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.319 -0.941 3.613 1.00 0.00 O ATOM 0 H TYR A 67 3.309 3.227 -2.327 1.00 0.00 H new ATOM 0 HA TYR A 67 4.129 1.816 -0.093 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.133 3.210 -0.143 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.386 2.186 -1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 67 3.027 1.613 1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.343 0.880 -0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 67 2.004 0.262 3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.371 -0.468 1.262 1.00 0.00 H new ATOM 0 HH TYR A 67 0.330 -1.599 3.940 1.00 0.00 H new ATOM 1028 N GLU A 68 2.869 -0.114 -2.450 1.00 0.00 N ATOM 1029 CA GLU A 68 2.752 -1.497 -2.895 1.00 0.00 C ATOM 1030 C GLU A 68 4.108 -2.196 -2.862 1.00 0.00 C ATOM 1031 O GLU A 68 4.194 -3.397 -2.605 1.00 0.00 O ATOM 1032 CB GLU A 68 2.170 -1.555 -4.309 1.00 0.00 C ATOM 1033 CG GLU A 68 0.651 -1.537 -4.343 1.00 0.00 C ATOM 1034 CD GLU A 68 0.066 -2.813 -4.918 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.380 -3.137 -6.082 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.706 -3.486 -4.204 1.00 0.00 O ATOM 0 H GLU A 68 2.544 0.576 -3.128 1.00 0.00 H new ATOM 0 HA GLU A 68 2.079 -2.015 -2.212 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.548 -0.709 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.525 -2.460 -4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.270 -1.390 -3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.314 -0.687 -4.937 1.00 0.00 H new ATOM 1043 N PHE A 69 5.165 -1.435 -3.125 1.00 0.00 N ATOM 1044 CA PHE A 69 6.518 -1.980 -3.128 1.00 0.00 C ATOM 1045 C PHE A 69 6.965 -2.332 -1.712 1.00 0.00 C ATOM 1046 O PHE A 69 7.562 -3.384 -1.480 1.00 0.00 O ATOM 1047 CB PHE A 69 7.493 -0.978 -3.749 1.00 0.00 C ATOM 1048 CG PHE A 69 8.891 -1.509 -3.886 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.132 -2.699 -4.553 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.965 -0.818 -3.348 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.418 -3.190 -4.682 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.253 -1.304 -3.474 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.479 -2.492 -4.141 1.00 0.00 C ATOM 0 H PHE A 69 5.111 -0.439 -3.339 1.00 0.00 H new ATOM 0 HA PHE A 69 6.515 -2.891 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.125 -0.687 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.514 -0.076 -3.137 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.306 -3.250 -4.977 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.794 0.111 -2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 69 10.592 -4.118 -5.205 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.082 -0.755 -3.051 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.484 -2.874 -4.239 1.00 0.00 H new ATOM 1063 N LYS A 70 6.673 -1.444 -0.768 1.00 0.00 N ATOM 1064 CA LYS A 70 7.044 -1.659 0.626 1.00 0.00 C ATOM 1065 C LYS A 70 6.268 -2.830 1.221 1.00 0.00 C ATOM 1066 O LYS A 70 6.834 -3.677 1.912 1.00 0.00 O ATOM 1067 CB LYS A 70 6.784 -0.393 1.445 1.00 0.00 C ATOM 1068 CG LYS A 70 7.544 0.822 0.943 1.00 0.00 C ATOM 1069 CD LYS A 70 9.044 0.576 0.930 1.00 0.00 C ATOM 1070 CE LYS A 70 9.577 0.309 2.329 1.00 0.00 C ATOM 1071 NZ LYS A 70 11.062 0.187 2.342 1.00 0.00 N ATOM 0 H LYS A 70 6.180 -0.568 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 70 8.108 -1.895 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.716 -0.174 1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.058 -0.579 2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.207 1.073 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.321 1.680 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.269 -0.274 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.552 1.442 0.505 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.273 1.117 2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.134 -0.608 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 11.387 0.005 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.351 -0.600 1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 11.486 1.071 1.995 1.00 0.00 H new ATOM 1085 N LYS A 71 4.968 -2.873 0.947 1.00 0.00 N ATOM 1086 CA LYS A 71 4.114 -3.941 1.452 1.00 0.00 C ATOM 1087 C LYS A 71 4.681 -5.310 1.088 1.00 0.00 C ATOM 1088 O LYS A 71 4.696 -6.224 1.911 1.00 0.00 O ATOM 1089 CB LYS A 71 2.698 -3.798 0.891 1.00 0.00 C ATOM 1090 CG LYS A 71 1.635 -4.473 1.741 1.00 0.00 C ATOM 1091 CD LYS A 71 0.318 -3.717 1.693 1.00 0.00 C ATOM 1092 CE LYS A 71 -0.334 -3.822 0.323 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.776 -4.183 0.422 1.00 0.00 N ATOM 0 H LYS A 71 4.483 -2.180 0.377 1.00 0.00 H new ATOM 0 HA LYS A 71 4.078 -3.860 2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.458 -2.739 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.670 -4.220 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.482 -5.494 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.980 -4.538 2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.358 -4.113 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.490 -2.668 1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 71 -0.232 -2.872 -0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.188 -4.572 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -2.314 -3.664 -0.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -1.889 -5.206 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -2.133 -3.931 1.366 1.00 0.00 H new ATOM 1107 N GLN A 72 5.147 -5.441 -0.150 1.00 0.00 N ATOM 1108 CA GLN A 72 5.716 -6.698 -0.622 1.00 0.00 C ATOM 1109 C GLN A 72 7.056 -6.976 0.050 1.00 0.00 C ATOM 1110 O GLN A 72 7.369 -8.118 0.387 1.00 0.00 O ATOM 1111 CB GLN A 72 5.891 -6.665 -2.141 1.00 0.00 C ATOM 1112 CG GLN A 72 5.052 -7.700 -2.873 1.00 0.00 C ATOM 1113 CD GLN A 72 5.041 -7.487 -4.374 1.00 0.00 C ATOM 1114 OE1 GLN A 72 5.515 -6.465 -4.871 1.00 0.00 O ATOM 1115 NE2 GLN A 72 4.499 -8.453 -5.106 1.00 0.00 N ATOM 0 H GLN A 72 5.142 -4.693 -0.844 1.00 0.00 H new ATOM 0 HA GLN A 72 5.026 -7.500 -0.360 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.629 -5.672 -2.507 1.00 0.00 H new ATOM 0 HB3 GLN A 72 6.942 -6.826 -2.381 1.00 0.00 H new ATOM 0 HG2 GLN A 72 5.438 -8.696 -2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.029 -7.665 -2.497 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.118 -9.283 -4.653 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.464 -8.365 -6.122 1.00 0.00 H new ATOM 1124 N PHE A 73 7.845 -5.924 0.242 1.00 0.00 N ATOM 1125 CA PHE A 73 9.153 -6.054 0.873 1.00 0.00 C ATOM 1126 C PHE A 73 9.032 -6.711 2.245 1.00 0.00 C ATOM 1127 O PHE A 73 9.485 -7.838 2.449 1.00 0.00 O ATOM 1128 CB PHE A 73 9.817 -4.682 1.009 1.00 0.00 C ATOM 1129 CG PHE A 73 11.200 -4.740 1.591 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.269 -5.184 0.829 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.432 -4.351 2.900 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.543 -5.239 1.363 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.704 -4.404 3.440 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.761 -4.847 2.669 1.00 0.00 C ATOM 0 H PHE A 73 7.601 -4.972 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 73 9.773 -6.688 0.239 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.864 -4.211 0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.193 -4.046 1.638 1.00 0.00 H new ATOM 0 HD1 PHE A 73 12.105 -5.491 -0.194 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.609 -4.002 3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.367 -5.588 0.759 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.871 -4.100 4.463 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.756 -4.887 3.087 1.00 0.00 H new ATOM 1144 N PHE A 74 8.418 -5.998 3.184 1.00 0.00 N ATOM 1145 CA PHE A 74 8.239 -6.510 4.537 1.00 0.00 C ATOM 1146 C PHE A 74 7.534 -7.863 4.518 1.00 0.00 C ATOM 1147 O PHE A 74 7.765 -8.709 5.383 1.00 0.00 O ATOM 1148 CB PHE A 74 7.435 -5.516 5.378 1.00 0.00 C ATOM 1149 CG PHE A 74 8.149 -4.216 5.614 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.292 -4.170 6.396 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.677 -3.039 5.055 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.952 -2.975 6.615 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.332 -1.842 5.270 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.471 -1.809 6.052 1.00 0.00 C ATOM 0 H PHE A 74 8.036 -5.064 3.032 1.00 0.00 H new ATOM 0 HA PHE A 74 9.225 -6.640 4.983 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.486 -5.315 4.880 1.00 0.00 H new ATOM 0 HB3 PHE A 74 7.200 -5.972 6.340 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.672 -5.078 6.840 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.787 -3.058 4.444 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.843 -2.953 7.226 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.954 -0.932 4.827 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.984 -0.874 6.222 1.00 0.00 H new ATOM 1164 N LEU A 75 6.673 -8.061 3.526 1.00 0.00 N ATOM 1165 CA LEU A 75 5.933 -9.311 3.393 1.00 0.00 C ATOM 1166 C LEU A 75 6.877 -10.474 3.105 1.00 0.00 C ATOM 1167 O LEU A 75 7.004 -11.396 3.911 1.00 0.00 O ATOM 1168 CB LEU A 75 4.893 -9.195 2.277 1.00 0.00 C ATOM 1169 CG LEU A 75 3.485 -8.787 2.711 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.632 -8.444 1.500 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.836 -9.896 3.527 1.00 0.00 C ATOM 0 H LEU A 75 6.470 -7.372 2.802 1.00 0.00 H new ATOM 0 HA LEU A 75 5.424 -9.505 4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.252 -8.468 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.830 -10.155 1.765 1.00 0.00 H new ATOM 0 HG LEU A 75 3.562 -7.899 3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.633 -8.156 1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.088 -7.617 0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.562 -9.313 0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.834 -9.588 3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.772 -10.802 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.437 -10.093 4.415 1.00 0.00 H new